Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4204. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-May-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.c hk Default route: MaxDisk=10GB -------------------------------------------- # opt=z-matrix b3lyp/3-21g geom=connectivity -------------------------------------------- 1/10=7,14=-1,18=40,26=3,38=1,57=2/1,3; 2/12=2,17=6,18=5,29=3,40=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; 7/29=1/1,2,3,16; 1/10=7,14=-1,18=40,26=3/3(2); 2/29=3/2; 99//99; 2/29=3/2; 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=40,26=3/3(-5); 2/29=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ni -0.9646 0.40913 -0.45525 Cl -2.85525 1.38797 -0.23864 Cl -0.3346 2.00201 -1.738 P -1.53557 -1.27115 0.84685 H -2.76819 -1.74121 0.5602 P 0.98805 -0.58477 -0.66622 H 2.01637 0.28037 -0.53744 C 1.05286 -1.84168 0.6555 H 1.88727 -2.49715 0.51762 H 1.13386 -1.37865 1.61672 C -0.28399 -2.56874 0.5629 H -0.38742 -2.9893 -0.41554 H -0.37618 -3.35216 1.28584 H 1.05291 -1.16484 -1.88352 H -1.51255 -0.8556 2.1311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 55 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 Ni 0 -0.964599 0.409131 -0.455252 2 2 Cl 0 -2.855247 1.387972 -0.238637 3 3 Cl 0 -0.334595 2.002007 -1.738001 4 4 P 0 -1.535567 -1.271147 0.846851 5 5 H 0 -2.768195 -1.741209 0.560198 6 6 P 0 0.988051 -0.584770 -0.666222 7 7 H 0 2.016374 0.280369 -0.537437 8 8 C 0 1.052855 -1.841678 0.655495 9 9 H 0 1.887267 -2.497153 0.517623 10 10 H 0 1.133864 -1.378654 1.616717 11 11 C 0 -0.283987 -2.568737 0.562896 12 12 H 0 -0.387424 -2.989300 -0.415535 13 13 H 0 -0.376184 -3.352155 1.285845 14 14 H 0 1.052908 -1.164843 -1.883517 15 15 H 0 -1.512545 -0.855604 2.131099 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.964599 0.409131 -0.455252 2 17 0 -2.855247 1.387972 -0.238637 3 17 0 -0.334595 2.002007 -1.738001 4 15 0 -1.535567 -1.271147 0.846851 5 1 0 -2.768195 -1.741209 0.560198 6 15 0 0.988051 -0.584770 -0.666222 7 1 0 2.016374 0.280369 -0.537437 8 6 0 1.052855 -1.841678 0.655495 9 1 0 1.887267 -2.497153 0.517623 10 1 0 1.133864 -1.378654 1.616717 11 6 0 -0.283987 -2.568737 0.562896 12 1 0 -0.387424 -2.989300 -0.415535 13 1 0 -0.376184 -3.352155 1.285845 14 1 0 1.052908 -1.164843 -1.883517 15 1 0 -1.512545 -0.855604 2.131099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.140000 0.000000 3 Cl 2.140000 2.996467 0.000000 4 P 2.201093 3.160815 4.340198 0.000000 5 H 2.984637 3.230710 5.021532 1.350000 0.000000 6 P 2.201179 4.341137 3.096695 3.021447 4.117139 7 H 2.984884 5.004873 3.151578 4.115791 5.308830 8 C 3.220252 5.148142 4.735795 2.657452 3.823558 9 H 4.186420 6.177181 5.501540 3.650654 4.716629 10 H 3.448591 5.197073 4.983911 2.780308 4.058786 11 C 3.219869 4.786374 5.117458 1.825054 2.618415 12 H 3.447324 5.028115 5.163801 2.421549 2.859695 13 H 4.186278 5.562247 6.149180 2.422288 2.973790 14 H 2.930473 4.949360 3.460531 3.763829 4.572173 15 H 2.930702 3.528757 4.952115 1.350000 2.197426 6 7 8 9 10 6 P 0.000000 7 H 1.350000 0.000000 8 C 1.825089 2.618117 0.000000 9 H 2.422248 2.973961 1.070000 0.000000 10 H 2.421429 2.858594 1.070000 1.739731 0.000000 11 C 2.657994 3.823584 1.524578 2.172906 2.130056 12 H 2.781463 4.060029 2.130387 2.507432 3.006418 13 H 3.651043 4.716346 2.172795 2.538584 2.506876 14 H 1.350000 2.197461 2.627678 2.869961 3.507693 15 H 3.761826 4.567800 3.119460 4.105693 2.746208 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.739679 0.000000 14 H 3.121401 2.749213 4.107493 0.000000 15 H 2.627440 3.507692 2.870286 4.774341 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.481563 -0.012094 -0.001640 2 17 0 -2.034568 -1.483619 0.047246 3 17 0 -1.984194 1.510954 -0.046605 4 15 0 1.126065 -1.515097 0.034789 5 1 0 0.894936 -2.528615 -0.826524 6 15 0 1.112467 1.505550 -0.033414 7 1 0 0.871654 2.515151 0.829844 8 6 0 2.644037 0.629455 0.433173 9 1 0 3.502044 1.246800 0.267012 10 1 0 2.619651 0.344029 1.464113 11 6 0 2.649835 -0.625753 -0.432133 12 1 0 2.623216 -0.341029 -1.463212 13 1 0 3.513324 -1.235278 -0.265501 14 1 0 1.209612 2.009931 -1.281879 15 1 0 1.227069 -2.016066 1.284320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4615480 0.8464013 0.5522553 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1028.5901908292 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 4.88D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -3176.91955633 A.U. after 18 cycles NFock= 18 Conv=0.34D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -298.03407-100.73608-100.73447 -76.58844 -76.58840 Alpha occ. eigenvalues -- -35.67208 -31.03273 -31.03094 -31.00019 -10.20100 Alpha occ. eigenvalues -- -10.20020 -9.30419 -9.30250 -7.07322 -7.07160 Alpha occ. eigenvalues -- -7.06699 -7.06641 -7.06542 -7.06475 -6.58193 Alpha occ. eigenvalues -- -6.58165 -4.74424 -4.74403 -4.74356 -4.74338 Alpha occ. eigenvalues -- -4.74000 -4.73980 -4.02989 -2.61725 -2.61403 Alpha occ. eigenvalues -- -2.55476 -0.88272 -0.76444 -0.75136 -0.72719 Alpha occ. eigenvalues -- -0.70273 -0.65666 -0.54357 -0.54208 -0.49778 Alpha occ. eigenvalues -- -0.47305 -0.43828 -0.42750 -0.41979 -0.40150 Alpha occ. eigenvalues -- -0.34526 -0.32357 -0.30619 -0.29802 -0.28330 Alpha occ. eigenvalues -- -0.26687 -0.23374 -0.22251 -0.21758 -0.21265 Alpha occ. eigenvalues -- -0.20795 Alpha virt. eigenvalues -- -0.04471 -0.01782 -0.01456 0.01430 0.01856 Alpha virt. eigenvalues -- 0.03580 0.04725 0.06191 0.08079 0.10496 Alpha virt. eigenvalues -- 0.11087 0.12046 0.13176 0.14564 0.15108 Alpha virt. eigenvalues -- 0.16087 0.21459 0.22549 0.27592 0.28340 Alpha virt. eigenvalues -- 0.39477 0.40362 0.43003 0.44190 0.48150 Alpha virt. eigenvalues -- 0.48556 0.61436 0.61544 0.67134 0.68124 Alpha virt. eigenvalues -- 0.68272 0.70002 0.72124 0.72198 0.73306 Alpha virt. eigenvalues -- 0.77697 0.81303 0.85523 0.86122 0.92828 Alpha virt. eigenvalues -- 0.96191 0.97311 0.99476 1.01167 1.03979 Alpha virt. eigenvalues -- 1.05153 1.06281 1.09029 1.10465 1.10539 Alpha virt. eigenvalues -- 1.73937 1.82749 1.95717 3.08096 3.11751 Alpha virt. eigenvalues -- 3.12393 3.19237 3.20469 23.13722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.950989 0.132984 0.121462 -0.197784 -0.008020 -0.202381 2 Cl 0.132984 17.296964 -0.067517 -0.019287 -0.002911 0.008557 3 Cl 0.121462 -0.067517 17.307434 0.008318 -0.000052 -0.019161 4 P -0.197784 -0.019287 0.008318 14.662274 0.221773 -0.012972 5 H -0.008020 -0.002911 -0.000052 0.221773 0.795766 0.001773 6 P -0.202381 0.008557 -0.019161 -0.012972 0.001773 14.661601 7 H -0.006635 -0.000047 -0.004314 0.001949 -0.000002 0.220013 8 C 0.019286 -0.000048 0.001111 -0.125868 0.001828 0.049120 9 H -0.003221 0.000000 -0.000009 0.004833 -0.000026 -0.029054 10 H -0.001576 0.000003 0.000024 -0.011774 -0.000141 -0.031528 11 C 0.019232 0.000856 -0.000045 0.050024 -0.021214 -0.125604 12 H -0.001634 0.000016 0.000006 -0.032200 -0.001953 -0.011077 13 H -0.003141 -0.000007 0.000000 -0.029500 -0.000491 0.004868 14 H -0.004105 -0.000075 -0.001106 0.002285 0.000042 0.157735 15 H -0.002982 -0.000859 -0.000070 0.156263 -0.050460 0.002093 7 8 9 10 11 12 1 Ni -0.006635 0.019286 -0.003221 -0.001576 0.019232 -0.001634 2 Cl -0.000047 -0.000048 0.000000 0.000003 0.000856 0.000016 3 Cl -0.004314 0.001111 -0.000009 0.000024 -0.000045 0.000006 4 P 0.001949 -0.125868 0.004833 -0.011774 0.050024 -0.032200 5 H -0.000002 0.001828 -0.000026 -0.000141 -0.021214 -0.001953 6 P 0.220013 0.049120 -0.029054 -0.031528 -0.125604 -0.011077 7 H 0.794955 -0.021408 -0.000471 -0.001983 0.001800 -0.000141 8 C -0.021408 5.962585 0.360121 0.363110 0.212920 -0.033801 9 H -0.000471 0.360121 0.452858 -0.018701 -0.027953 -0.002204 10 H -0.001983 0.363110 -0.018701 0.450736 -0.033708 0.003546 11 C 0.001800 0.212920 -0.027953 -0.033708 5.959245 0.363218 12 H -0.000141 -0.033801 -0.002204 0.003546 0.363218 0.450412 13 H -0.000025 -0.028002 -0.002093 -0.002230 0.360642 -0.018787 14 H -0.050152 -0.024894 -0.001276 0.000996 -0.001734 0.003337 15 H 0.000042 -0.001691 -0.000038 0.003398 -0.024693 0.001004 13 14 15 1 Ni -0.003141 -0.004105 -0.002982 2 Cl -0.000007 -0.000075 -0.000859 3 Cl 0.000000 -0.001106 -0.000070 4 P -0.029500 0.002285 0.156263 5 H -0.000491 0.000042 -0.050460 6 P 0.004868 0.157735 0.002093 7 H -0.000025 -0.050152 0.000042 8 C -0.028002 -0.024894 -0.001691 9 H -0.002093 -0.001276 -0.000038 10 H -0.002230 0.000996 0.003398 11 C 0.360642 -0.001734 -0.024693 12 H -0.018787 0.003337 0.001004 13 H 0.452447 -0.000040 -0.001259 14 H -0.000040 0.867843 -0.000028 15 H -0.001259 -0.000028 0.869045 Mulliken charges: 1 1 Ni 0.187527 2 Cl -0.348629 3 Cl -0.346079 4 P 0.321666 5 H 0.064085 6 P 0.326017 7 H 0.066420 8 C -0.734369 9 H 0.267233 10 H 0.279829 11 C -0.732987 12 H 0.280257 13 H 0.267619 14 H 0.051172 15 H 0.050237 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.187527 2 Cl -0.348629 3 Cl -0.346079 4 P 0.435989 6 P 0.443609 8 C -0.187306 11 C -0.185111 Electronic spatial extent (au): = 1947.4350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.0371 Y= -0.0226 Z= 0.0015 Tot= 13.0371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5719 YY= -82.0031 ZZ= -80.3029 XY= -0.1137 XZ= -0.0043 YZ= 0.3124 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2793 YY= 1.2896 ZZ= 2.9897 XY= -0.1137 XZ= -0.0043 YZ= 0.3124 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.2237 YYY= -0.5291 ZZZ= -0.0241 XYY= 28.9206 XXY= 0.2935 XXZ= -0.0649 XZZ= 1.6606 YZZ= -0.0543 YYZ= 0.0493 XYZ= -0.4401 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1554.6634 YYYY= -931.1259 ZZZZ= -158.5555 XXXY= -1.5015 XXXZ= -0.1078 YYYX= 0.1072 YYYZ= 4.5818 ZZZX= -0.0036 ZZZY= -0.0746 XXYY= -435.0976 XXZZ= -282.2912 YYZZ= -180.5102 XXYZ= 2.2232 YYXZ= -0.0077 ZZXY= 0.0190 N-N= 1.028590190829D+03 E-N=-9.619143981456D+03 KE= 3.165791695345D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.006320432 -0.011143583 0.004373090 2 17 -0.033486778 0.004982751 0.012049677 3 17 0.021084307 0.019867981 -0.022478347 4 15 -0.002495043 0.032697914 -0.035462836 5 1 -0.025307148 -0.016609505 -0.001096180 6 15 -0.032263795 0.033391449 0.008818793 7 1 0.026945297 0.012293848 0.003026969 8 6 0.007959891 -0.019296367 -0.004964365 9 1 0.011084395 -0.013457429 0.000930178 10 1 0.005216408 0.012152267 0.012882632 11 6 0.007457816 -0.010084076 0.016823005 12 1 -0.008268019 -0.006230516 -0.015275173 13 1 0.002838374 -0.013759758 0.010198908 14 1 0.010719472 -0.021642229 -0.023406732 15 1 0.002194392 -0.003162747 0.033580379 ------------------------------------------------------------------- Cartesian Forces: Max 0.035462836 RMS 0.017417541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00957 0.00988 0.02124 0.02139 0.02777 Eigenvalues --- 0.03183 0.03498 0.03869 0.04404 0.04709 Eigenvalues --- 0.05167 0.05517 0.05880 0.05972 0.07255 Eigenvalues --- 0.07917 0.08525 0.08630 0.09517 0.12009 Eigenvalues --- 0.14758 0.15191 0.17993 0.19300 0.25906 Eigenvalues --- 0.29964 0.36811 0.46241 0.51609 0.53856 Eigenvalues --- 0.60279 0.61475 0.70897 0.84521 0.89068 Eigenvalues --- 0.99752 1.03057 1.06362 27.13293 RFO step: Lambda=-4.54578116D-02 EMin= 9.57357345D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 TrRot= -0.009781 0.018804 -0.006910 0.511349 -0.000744 -0.510989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.82283 0.00632 0.00000 -0.01200 -0.02150 -1.84433 Y1 0.77315 -0.01114 0.00000 0.02518 0.04364 0.81678 Z1 -0.86030 0.00437 0.00000 -0.01253 -0.02034 -0.88065 X2 -5.39563 -0.03349 0.00000 -0.11630 -0.12677 -5.52240 Y2 2.62289 0.00498 0.00000 -0.00841 0.00855 2.63144 Z2 -0.45096 0.01205 0.00000 0.05583 0.04629 -0.40467 X3 -0.63229 0.02108 0.00000 0.09422 0.08523 -0.54706 Y3 3.78324 0.01987 0.00000 0.05196 0.07180 3.85504 Z3 -3.28435 -0.02248 0.00000 -0.07287 -0.07874 -3.36308 X4 -2.90180 -0.00250 0.00000 -0.02245 -0.03240 -2.93420 Y4 -2.40212 0.03270 0.00000 0.01980 0.03698 -2.36514 Z4 1.60032 -0.03546 0.00000 -0.01767 -0.02735 1.57297 X5 -5.23113 -0.02531 0.00000 -0.05796 -0.06723 -5.29836 Y5 -3.29041 -0.01661 0.00000 -0.05886 -0.04235 -3.33276 Z5 1.05862 -0.00110 0.00000 0.01256 0.00100 1.05962 X6 1.86715 -0.03226 0.00000 -0.00364 -0.01222 1.85493 Y6 -1.10506 0.03339 0.00000 0.03199 0.05192 -1.05313 Z6 -1.25898 0.00882 0.00000 -0.00264 -0.00873 -1.26771 X7 3.81039 0.02695 0.00000 0.08136 0.07203 3.88243 Y7 0.52982 0.01229 0.00000 0.01095 0.03152 0.56134 Z7 -1.01561 0.00303 0.00000 0.01031 0.00612 -1.00949 X8 1.98961 0.00796 0.00000 0.03442 0.02510 2.01471 Y8 -3.48027 -0.01930 0.00000 -0.04061 -0.02153 -3.50180 Z8 1.23871 -0.00496 0.00000 -0.00241 -0.00929 1.22942 X9 3.56642 0.01108 0.00000 0.03951 0.03082 3.59723 Y9 -4.71893 -0.01346 0.00000 -0.06535 -0.04561 -4.76454 Z9 0.97817 0.00093 0.00000 0.00125 -0.00506 0.97310 X10 2.14269 0.00522 0.00000 0.05534 0.04451 2.18720 Y10 -2.60528 0.01215 0.00000 0.00207 0.02055 -2.58473 Z10 3.05515 0.01288 0.00000 0.00408 -0.00236 3.05280 X11 -0.53666 0.00746 0.00000 0.00491 -0.00382 -0.54048 Y11 -4.85421 -0.01008 0.00000 -0.03824 -0.02002 -4.87423 Z11 1.06372 0.01682 0.00000 0.03487 0.02584 1.08956 X12 -0.73213 -0.00827 0.00000 -0.03659 -0.04381 -0.77594 Y12 -5.64896 -0.00623 0.00000 -0.04061 -0.02180 -5.67075 Z12 -0.78525 -0.01528 0.00000 0.01201 0.00253 -0.78272 X13 -0.71089 0.00284 0.00000 0.01917 0.01008 -0.70081 Y13 -6.33466 -0.01376 0.00000 -0.05349 -0.03583 -6.37049 Z13 2.42989 0.01020 0.00000 0.04788 0.03820 2.46809 X14 1.98971 0.01072 0.00000 0.06334 0.05670 2.04640 Y14 -2.20123 -0.02164 0.00000 -0.06079 -0.03994 -2.24118 Z14 -3.55933 -0.02341 0.00000 -0.02346 -0.02986 -3.58919 X15 -2.85830 0.00219 0.00000 -0.00488 -0.01671 -2.87501 Y15 -1.61686 -0.00316 0.00000 -0.05415 -0.03787 -1.65473 Z15 4.02719 0.03358 0.00000 0.07113 0.06175 4.08894 Item Value Threshold Converged? Maximum Force 0.035463 0.000450 NO RMS Force 0.017418 0.000300 NO Maximum Displacement 0.126767 0.001800 NO RMS Displacement 0.042819 0.001200 NO Predicted change in Energy=-2.084575D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.975977 0.432223 -0.466017 2 17 0 -2.922329 1.392497 -0.214142 3 17 0 -0.289492 2.040000 -1.779666 4 15 0 -1.552713 -1.251579 0.832380 5 1 0 -2.803772 -1.763622 0.560727 6 15 0 0.981585 -0.557293 -0.670842 7 1 0 2.054492 0.297048 -0.534199 8 6 0 1.066138 -1.853071 0.650578 9 1 0 1.903574 -2.521286 0.514944 10 1 0 1.157417 -1.367779 1.615470 11 6 0 -0.286007 -2.579332 0.576569 12 1 0 -0.410610 -3.000834 -0.414195 13 1 0 -0.370850 -3.371118 1.306057 14 1 0 1.082911 -1.185979 -1.899319 15 1 0 -1.521390 -0.875645 2.163776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.184914 0.000000 3 Cl 2.186751 3.130807 0.000000 4 P 2.203100 3.156294 4.387824 0.000000 5 H 3.035914 3.252009 5.125093 1.378815 0.000000 6 P 2.202986 4.387573 3.096943 3.027272 4.159438 7 H 3.034248 5.105995 3.175426 4.156647 5.389615 8 C 3.261839 5.214338 4.785376 2.693182 3.871987 9 H 4.239967 6.256085 5.556987 3.695787 4.768151 10 H 3.481949 5.254610 5.023291 2.823392 4.118276 11 C 3.260753 4.832271 5.185565 1.852812 2.646654 12 H 3.479685 5.064594 5.223905 2.432744 2.865030 13 H 4.239320 5.613651 6.229647 2.472572 3.009763 14 H 2.985289 5.052752 3.507812 3.796445 4.635925 15 H 2.987275 3.572337 5.056609 1.383808 2.236688 6 7 8 9 10 6 P 0.000000 7 H 1.378295 0.000000 8 C 1.852658 2.646422 0.000000 9 H 2.472533 3.011060 1.079911 0.000000 10 H 2.432082 2.863122 1.083907 1.760252 0.000000 11 C 2.692855 3.871085 1.536629 2.191218 2.151894 12 H 2.823999 4.119120 2.152182 2.539432 3.040578 13 H 3.695243 4.766998 2.190675 2.553641 2.538642 14 H 1.383716 2.237608 2.635767 2.878402 3.520276 15 H 3.794904 4.630466 3.152846 4.142121 2.778281 11 12 13 14 15 11 C 0.000000 12 H 1.083884 0.000000 13 H 1.079943 1.760102 0.000000 14 H 3.153631 2.780269 4.142788 0.000000 15 H 2.635896 3.520824 2.878682 4.836056 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.489623 -0.011254 -0.002343 2 17 0 -2.039115 -1.550760 0.051025 3 17 0 -1.990868 1.578051 -0.049792 4 15 0 1.116946 -1.518407 0.030444 5 1 0 0.917975 -2.566280 -0.843344 6 15 0 1.105216 1.508268 -0.028529 7 1 0 0.895407 2.551013 0.848032 8 6 0 2.677517 0.640498 0.426646 9 1 0 3.548351 1.255827 0.255694 10 1 0 2.640131 0.369317 1.475416 11 6 0 2.682189 -0.638109 -0.425629 12 1 0 2.643100 -0.367647 -1.474498 13 1 0 3.557954 -1.246351 -0.254301 14 1 0 1.254849 2.034848 -1.299353 15 1 0 1.270728 -2.041818 1.302182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3967562 0.8375674 0.5391852 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.9349343986 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 4.92D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000126 -0.000013 0.000001 Ang= 0.01 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.94027535 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001366405 -0.000994009 0.000245096 2 17 -0.018400284 0.001274505 0.007764386 3 17 0.012488966 0.009959566 -0.012471273 4 15 -0.005247612 0.020813785 -0.018730572 5 1 -0.011623609 -0.009930924 0.001273324 6 15 -0.017188596 0.021292651 0.001624386 7 1 0.014560893 0.003808524 0.001385698 8 6 0.004034195 -0.011536844 -0.001084247 9 1 0.005525288 -0.007158973 -0.000220130 10 1 0.003982799 0.005832121 0.005240511 11 6 0.005539971 -0.006619436 0.008506323 12 1 -0.005217336 -0.003471983 -0.006193700 13 1 0.001417365 -0.006621169 0.005860082 14 1 0.007928623 -0.011388708 -0.008845588 15 1 0.000832934 -0.005259105 0.015645702 ------------------------------------------------------------------- Cartesian Forces: Max 0.021292651 RMS 0.009427266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 DE= -2.07D-02 DEPred=-2.08D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 5.0454D-01 8.6172D-01 Trust test= 9.94D-01 RLast= 2.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00980 0.00994 0.02117 0.02138 0.02772 Eigenvalues --- 0.03145 0.03492 0.03881 0.04403 0.04679 Eigenvalues --- 0.05208 0.05514 0.05886 0.05995 0.07257 Eigenvalues --- 0.07905 0.08420 0.08602 0.09513 0.12006 Eigenvalues --- 0.14974 0.15340 0.17993 0.19651 0.25949 Eigenvalues --- 0.29680 0.36841 0.46368 0.51591 0.53905 Eigenvalues --- 0.60178 0.61806 0.70952 0.84483 0.88997 Eigenvalues --- 0.99794 1.03070 1.06363 27.12448 RFO step: Lambda=-7.76769742D-03 EMin= 9.80433805D-03 Quartic linear search produced a step of 1.50218. TrRot= -0.012373 0.020976 -0.006195 0.594133 -0.001834 -0.592868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.84433 0.00137 -0.03230 -0.02190 -0.06632 -1.91065 Y1 0.81678 -0.00099 0.06555 0.05072 0.13580 0.95259 Z1 -0.88065 0.00025 -0.03056 -0.02491 -0.06360 -0.94424 X2 -5.52240 -0.01840 -0.19043 -0.03580 -0.24142 -5.76382 Y2 2.63144 0.00127 0.01285 -0.02400 0.00288 2.63432 Z2 -0.40467 0.00776 0.06954 0.01575 0.07304 -0.33163 X3 -0.54706 0.01249 0.12803 0.02835 0.14428 -0.40278 Y3 3.85504 0.00996 0.10785 0.02148 0.15339 4.00843 Z3 -3.36308 -0.01247 -0.11828 -0.01135 -0.13233 -3.49541 X4 -2.93420 -0.00525 -0.04867 -0.03374 -0.09418 -3.02838 Y4 -2.36514 0.02081 0.05555 0.00667 0.07782 -2.28732 Z4 1.57297 -0.01873 -0.04108 -0.01478 -0.06901 1.50396 X5 -5.29836 -0.01162 -0.10100 0.01874 -0.09190 -5.39026 Y5 -3.33276 -0.00993 -0.06362 -0.08823 -0.13881 -3.47157 Z5 1.05962 0.00127 0.00150 0.04967 0.03322 1.09284 X6 1.85493 -0.01719 -0.01835 0.02209 -0.00549 1.84944 Y6 -1.05313 0.02129 0.07800 0.02944 0.13209 -0.92105 Z6 -1.26771 0.00162 -0.01312 -0.00118 -0.01863 -1.28634 X7 3.88243 0.01456 0.10821 0.07700 0.17364 4.05606 Y7 0.56134 0.00381 0.04735 -0.08277 -0.00831 0.55303 Z7 -1.00949 0.00139 0.00919 0.02600 0.03573 -0.97376 X8 2.01471 0.00403 0.03771 0.01060 0.03864 2.05335 Y8 -3.50180 -0.01154 -0.03234 -0.01857 -0.02853 -3.53032 Z8 1.22942 -0.00108 -0.01396 -0.04244 -0.06309 1.16632 X9 3.59723 0.00553 0.04629 -0.02969 0.00913 3.60636 Y9 -4.76454 -0.00716 -0.06851 -0.04169 -0.08550 -4.85004 Z9 0.97310 -0.00022 -0.00760 -0.13288 -0.14618 0.82693 X10 2.18720 0.00398 0.06686 0.13247 0.18570 2.37290 Y10 -2.58473 0.00583 0.03087 -0.05187 -0.00007 -2.58480 Z10 3.05280 0.00524 -0.00354 -0.05535 -0.06413 2.98866 X11 -0.54048 0.00554 -0.00573 -0.01231 -0.02602 -0.56649 Y11 -4.87423 -0.00662 -0.03008 0.01165 0.00064 -4.87359 Z11 1.08956 0.00851 0.03881 0.04687 0.07362 1.16318 X12 -0.77594 -0.00522 -0.06582 -0.06985 -0.13971 -0.91565 Y12 -5.67075 -0.00347 -0.03274 -0.08092 -0.09315 -5.76390 Z12 -0.78272 -0.00619 0.00380 0.11103 0.10133 -0.68139 X13 -0.70081 0.00142 0.01514 -0.00737 -0.00060 -0.70140 Y13 -6.37049 -0.00662 -0.05383 0.08463 0.04819 -6.32229 Z13 2.46809 0.00586 0.05738 0.11812 0.16175 2.62984 X14 2.04640 0.00793 0.08517 0.13517 0.21629 2.26269 Y14 -2.24118 -0.01139 -0.06000 -0.00004 -0.03254 -2.27371 Z14 -3.58919 -0.00885 -0.04486 0.07015 0.02019 -3.56900 X15 -2.87501 0.00083 -0.02511 -0.06056 -0.10204 -2.97705 Y15 -1.65473 -0.00526 -0.05689 -0.12000 -0.16392 -1.81865 Z15 4.08894 0.01565 0.09276 -0.02209 0.05809 4.14704 Item Value Threshold Converged? Maximum Force 0.021293 0.000450 NO RMS Force 0.009427 0.000300 NO Maximum Displacement 0.241422 0.001800 NO RMS Displacement 0.103900 0.001200 NO Predicted change in Energy=-1.230601D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.011075 0.504087 -0.499671 2 17 0 -3.050084 1.394023 -0.175493 3 17 0 -0.213143 2.121172 -1.849691 4 15 0 -1.602549 -1.210399 0.795862 5 1 0 -2.852404 -1.837076 0.578305 6 15 0 0.978680 -0.487396 -0.680700 7 1 0 2.146376 0.292651 -0.515294 8 6 0 1.086587 -1.868167 0.617191 9 1 0 1.908404 -2.566531 0.437591 10 1 0 1.255683 -1.367817 1.581533 11 6 0 -0.299774 -2.578991 0.615528 12 1 0 -0.484539 -3.050125 -0.360575 13 1 0 -0.371167 -3.345614 1.391651 14 1 0 1.197366 -1.203198 -1.888633 15 1 0 -1.575385 -0.962389 2.194517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.248251 0.000000 3 Cl 2.252601 3.373413 0.000000 4 P 2.228836 3.133991 4.475351 0.000000 5 H 3.167581 3.323746 5.341216 1.414989 0.000000 6 P 2.230456 4.475031 3.097032 3.060345 4.252521 7 H 3.164561 5.322751 3.269776 4.246496 5.542517 8 C 3.357849 5.327501 4.867199 2.774173 3.939306 9 H 4.339414 6.375614 5.630913 3.780773 4.818423 10 H 3.601892 5.408745 5.109187 2.968425 4.254768 11 C 3.354845 4.896402 5.308139 1.898101 2.658523 12 H 3.595693 5.134854 5.388268 2.443744 2.821307 13 H 4.336678 5.665394 6.357438 2.535825 3.015586 14 H 3.117891 5.265095 3.611438 3.878929 4.784163 15 H 3.118918 3.652993 5.264947 1.420734 2.237856 6 7 8 9 10 6 P 0.000000 7 H 1.413983 0.000000 8 C 1.898076 2.659851 0.000000 9 H 2.537275 3.023168 1.093321 0.000000 10 H 2.443270 2.819073 1.099499 1.780888 0.000000 11 C 2.772981 3.938113 1.557970 2.215370 2.195348 12 H 2.968344 4.256736 2.195789 2.568483 3.103274 13 H 3.779700 4.817825 2.215330 2.591070 2.567952 14 H 1.421020 2.241483 2.594920 2.788471 3.474558 15 H 3.875015 4.771762 3.224048 4.218631 2.924905 11 12 13 14 15 11 C 0.000000 12 H 1.099492 0.000000 13 H 1.093240 1.780579 0.000000 14 H 3.225687 2.928293 4.220249 0.000000 15 H 2.594955 3.475210 2.788279 4.941483 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.525177 -0.007486 -0.004244 2 17 0 -2.031946 -1.674908 0.058883 3 17 0 -1.997724 1.696378 -0.055907 4 15 0 1.098634 -1.534039 0.019840 5 1 0 1.013490 -2.641889 -0.856295 6 15 0 1.094371 1.526087 -0.016435 7 1 0 0.998206 2.625870 0.867068 8 6 0 2.739222 0.671765 0.392577 9 1 0 3.613987 1.285095 0.160274 10 1 0 2.722495 0.480112 1.475114 11 6 0 2.739801 -0.674080 -0.392263 12 1 0 2.721358 -0.483115 -1.474887 13 1 0 3.615796 -1.285959 -0.161157 14 1 0 1.374151 2.109671 -1.281524 15 1 0 1.380648 -2.111994 1.286695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2807566 0.8243887 0.5150490 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 993.5838262375 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001091 -0.000080 -0.000280 Ang= 0.13 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95453037 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001299546 0.004599910 -0.001995825 2 17 -0.001377780 -0.001692954 0.002244283 3 17 0.002048242 -0.000651160 -0.001232069 4 15 -0.001870756 -0.001007691 0.002910692 5 1 0.001670479 0.000159766 0.000003738 6 15 0.002206221 -0.001579960 -0.002182031 7 1 -0.001027964 -0.001153215 0.000401387 8 6 -0.004004754 -0.001088987 0.003948956 9 1 -0.001282041 0.000724780 -0.001729548 10 1 -0.000060365 -0.002701358 -0.001232622 11 6 0.004478757 0.000230903 -0.003463701 12 1 0.001576040 -0.000255300 0.002449983 13 1 -0.000230255 0.002145456 0.000586247 14 1 0.000106173 0.001940941 0.000914384 15 1 -0.000932451 0.000328870 -0.001623872 ------------------------------------------------------------------- Cartesian Forces: Max 0.004599910 RMS 0.001966016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 DE= -1.43D-02 DEPred=-1.23D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.97D-01 DXNew= 8.4853D-01 2.0909D+00 Trust test= 1.16D+00 RLast= 6.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00979 0.00992 0.02107 0.02140 0.02768 Eigenvalues --- 0.03145 0.03467 0.03880 0.04403 0.04624 Eigenvalues --- 0.05212 0.05516 0.05869 0.05993 0.07259 Eigenvalues --- 0.07900 0.08405 0.08593 0.09497 0.12001 Eigenvalues --- 0.14993 0.15350 0.17983 0.19649 0.26014 Eigenvalues --- 0.29689 0.36912 0.46744 0.51668 0.53993 Eigenvalues --- 0.60187 0.62345 0.71023 0.84479 0.88842 Eigenvalues --- 0.99888 1.03113 1.06362 27.09982 RFO step: Lambda=-1.03897871D-03 EMin= 9.78723402D-03 Quartic linear search produced a step of 0.02808. TrRot= -0.001309 0.001237 -0.000392 1.354479 -0.000215 -1.354141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91065 -0.00130 -0.00186 -0.00430 -0.00776 -1.91841 Y1 0.95259 0.00460 0.00381 0.01352 0.01812 0.97071 Z1 -0.94424 -0.00200 -0.00179 -0.00843 -0.01049 -0.95473 X2 -5.76382 -0.00138 -0.00678 -0.02033 -0.02929 -5.79311 Y2 2.63432 -0.00169 0.00008 -0.02163 -0.02221 2.61211 Z2 -0.33163 0.00224 0.00205 0.02259 0.02453 -0.30710 X3 -0.40278 0.00205 0.00405 0.02638 0.02793 -0.37485 Y3 4.00843 -0.00065 0.00431 0.00184 0.00800 4.01643 Z3 -3.49541 -0.00123 -0.00372 -0.01164 -0.01492 -3.51033 X4 -3.02838 -0.00187 -0.00264 -0.00327 -0.00652 -3.03490 Y4 -2.28732 -0.00101 0.00218 0.00563 0.00771 -2.27961 Z4 1.50396 0.00291 -0.00194 -0.00918 -0.01213 1.49183 X5 -5.39026 0.00167 -0.00258 0.01194 0.00918 -5.38108 Y5 -3.47157 0.00016 -0.00390 -0.00499 -0.00970 -3.48127 Z5 1.09284 0.00000 0.00093 -0.01996 -0.02040 1.07244 X6 1.84944 0.00221 -0.00015 -0.00074 -0.00183 1.84761 Y6 -0.92105 -0.00158 0.00371 0.00554 0.01138 -0.90967 Z6 -1.28634 -0.00218 -0.00052 0.00275 0.00173 -1.28460 X7 4.05606 -0.00103 0.00488 -0.00391 -0.00048 4.05558 Y7 0.55303 -0.00115 -0.00023 -0.00576 -0.00319 0.54984 Z7 -0.97376 0.00040 0.00100 0.02553 0.02644 -0.94732 X8 2.05335 -0.00400 0.00108 -0.00562 -0.00469 2.04866 Y8 -3.53032 -0.00109 -0.00080 -0.01282 -0.01194 -3.54226 Z8 1.16632 0.00395 -0.00177 -0.00799 -0.01080 1.15552 X9 3.60636 -0.00128 0.00026 -0.02524 -0.02468 3.58168 Y9 -4.85004 0.00072 -0.00240 -0.01897 -0.01908 -4.86912 Z9 0.82693 -0.00173 -0.00410 -0.06640 -0.07176 0.75517 X10 2.37290 -0.00006 0.00521 0.02764 0.03231 2.40520 Y10 -2.58480 -0.00270 0.00000 -0.06380 -0.06238 -2.64718 Z10 2.98866 -0.00123 -0.00180 0.00615 0.00351 2.99218 X11 -0.56649 0.00448 -0.00073 0.00673 0.00629 -0.56020 Y11 -4.87359 0.00023 0.00002 0.00422 0.00504 -4.86855 Z11 1.16318 -0.00346 0.00207 0.01341 0.01403 1.17721 X12 -0.91565 0.00158 -0.00392 0.02666 0.02342 -0.89222 Y12 -5.76390 -0.00026 -0.00262 -0.04865 -0.05020 -5.81410 Z12 -0.68139 0.00245 0.00284 0.04153 0.04272 -0.63867 X13 -0.70140 -0.00023 -0.00002 0.00335 0.00402 -0.69738 Y13 -6.32229 0.00215 0.00135 0.05038 0.05217 -6.27012 Z13 2.62984 0.00059 0.00454 0.05733 0.06012 2.68996 X14 2.26269 0.00011 0.00607 0.00025 0.00593 2.26862 Y14 -2.27371 0.00194 -0.00091 0.04706 0.04890 -2.22481 Z14 -3.56900 0.00091 0.00057 -0.00807 -0.00826 -3.57726 X15 -2.97705 -0.00093 -0.00286 -0.03005 -0.03381 -3.01086 Y15 -1.81865 0.00033 -0.00460 0.03261 0.02736 -1.79129 Z15 4.14704 -0.00162 0.00163 -0.02506 -0.02433 4.12270 Item Value Threshold Converged? Maximum Force 0.004600 0.000450 NO RMS Force 0.001966 0.000300 NO Maximum Displacement 0.071760 0.001800 NO RMS Displacement 0.027099 0.001200 NO Predicted change in Energy=-5.182955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.015181 0.513675 -0.505224 2 17 0 -3.065582 1.382270 -0.162510 3 17 0 -0.198365 2.125405 -1.857585 4 15 0 -1.606002 -1.206317 0.789442 5 1 0 -2.847547 -1.842209 0.567509 6 15 0 0.977711 -0.481375 -0.679784 7 1 0 2.146120 0.290964 -0.501300 8 6 0 1.084104 -1.874484 0.611474 9 1 0 1.895342 -2.576628 0.399618 10 1 0 1.272780 -1.400826 1.583393 11 6 0 -0.296447 -2.576325 0.622953 12 1 0 -0.472144 -3.076687 -0.337968 13 1 0 -0.369040 -3.318007 1.423466 14 1 0 1.200504 -1.177319 -1.893005 15 1 0 -1.593277 -0.947909 2.181641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.253010 0.000000 3 Cl 2.256932 3.412691 0.000000 4 P 2.232398 3.120475 4.482027 0.000000 5 H 3.171516 3.313266 5.351749 1.412462 0.000000 6 P 2.234327 4.482071 3.092842 3.059369 4.247377 7 H 3.169139 5.335501 3.271283 4.241024 5.534392 8 C 3.370061 5.331546 4.872380 2.777551 3.932029 9 H 4.340490 6.371783 5.620292 3.780096 4.802349 10 H 3.641757 5.441983 5.141877 2.992587 4.266607 11 C 3.367115 4.894439 5.316856 1.902519 2.655205 12 H 3.635047 5.161298 5.426413 2.460686 2.826016 13 H 4.338103 5.646172 6.358079 2.528102 3.008927 14 H 3.113625 5.267409 3.586932 3.882376 4.783611 15 H 3.112823 3.618350 5.263685 1.416034 2.231230 6 7 8 9 10 6 P 0.000000 7 H 1.411929 0.000000 8 C 1.902477 2.656183 0.000000 9 H 2.529276 3.016227 1.093617 0.000000 10 H 2.460573 2.823264 1.097532 1.780847 0.000000 11 C 2.776584 3.930830 1.548752 2.203138 2.183281 12 H 2.992417 4.268847 2.183722 2.529641 3.089482 13 H 3.779402 4.801607 2.203342 2.593325 2.529176 14 H 1.416291 2.233134 2.602307 2.774343 3.484324 15 H 3.874969 4.766138 3.239187 4.242499 2.962654 11 12 13 14 15 11 C 0.000000 12 H 1.097543 0.000000 13 H 1.093702 1.780876 0.000000 14 H 3.244707 2.970436 4.247940 0.000000 15 H 2.600580 3.483829 2.773256 4.945764 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.533793 -0.005787 -0.004968 2 17 0 -2.021333 -1.696678 0.059582 3 17 0 -1.994491 1.713962 -0.055650 4 15 0 1.094534 -1.532778 0.016252 5 1 0 1.019098 -2.633943 -0.865106 6 15 0 1.092368 1.526450 -0.013066 7 1 0 1.007490 2.619020 0.877232 8 6 0 2.744590 0.671019 0.384196 9 1 0 3.606993 1.289603 0.120356 10 1 0 2.761171 0.486214 1.465930 11 6 0 2.744555 -0.674128 -0.383407 12 1 0 2.759630 -0.489950 -1.465281 13 1 0 3.607477 -1.292517 -0.120454 14 1 0 1.355497 2.120484 -1.271544 15 1 0 1.359449 -2.117129 1.278594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2668262 0.8260139 0.5131417 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0760179092 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000250 -0.000031 -0.000273 Ang= -0.04 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95528599 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000749533 0.003214190 -0.001416272 2 17 -0.000474008 -0.001219212 0.001578563 3 17 0.001083752 -0.000832996 -0.000669400 4 15 -0.000411615 -0.001266380 -0.000200852 5 1 0.000682097 -0.000071335 -0.000245835 6 15 0.000761673 -0.000576598 0.000707912 7 1 -0.000446507 -0.000413421 0.000469732 8 6 -0.001280428 -0.000624065 0.001959842 9 1 -0.000940353 0.000782468 -0.000799838 10 1 0.000728825 -0.000633501 -0.001396902 11 6 0.001760552 -0.000494042 -0.001410972 12 1 -0.000408478 0.000049825 0.001652351 13 1 -0.000187917 0.001460998 -0.000151063 14 1 0.000459658 0.000427706 -0.000325949 15 1 -0.000577718 0.000196362 0.000248686 ------------------------------------------------------------------- Cartesian Forces: Max 0.003214190 RMS 0.001011253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 DE= -7.56D-04 DEPred=-5.18D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 1.4270D+00 5.4535D-01 Trust test= 1.46D+00 RLast= 1.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00344 0.00986 0.02098 0.02137 0.02777 Eigenvalues --- 0.03161 0.03457 0.03868 0.04402 0.04587 Eigenvalues --- 0.05184 0.05520 0.05551 0.05960 0.07257 Eigenvalues --- 0.07897 0.08354 0.08584 0.09413 0.11977 Eigenvalues --- 0.14991 0.15352 0.17975 0.19650 0.26019 Eigenvalues --- 0.29649 0.36923 0.46804 0.51653 0.53988 Eigenvalues --- 0.60080 0.62412 0.71018 0.84464 0.88840 Eigenvalues --- 0.99890 1.03091 1.06349 27.09359 RFO step: Lambda=-5.91582072D-04 EMin= 3.44460784D-03 Quartic linear search produced a step of 0.90068. TrRot= -0.001415 0.000455 0.001284 0.700325 -0.001232 -0.699549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.91841 -0.00075 -0.00699 -0.00268 -0.01094 -1.92936 Y1 0.97071 0.00321 0.01632 0.00948 0.02553 0.99624 Z1 -0.95473 -0.00142 -0.00945 -0.00929 -0.01848 -0.97321 X2 -5.79311 -0.00047 -0.02638 -0.01529 -0.04481 -5.83792 Y2 2.61211 -0.00122 -0.02000 -0.02971 -0.05357 2.55854 Z2 -0.30710 0.00158 0.02210 0.01816 0.03807 -0.26903 X3 -0.37485 0.00108 0.02515 0.02608 0.05001 -0.32485 Y3 4.01643 -0.00083 0.00721 0.00061 0.01081 4.02724 Z3 -3.51033 -0.00067 -0.01344 -0.00067 -0.00993 -3.52026 X4 -3.03490 -0.00041 -0.00588 -0.01127 -0.01818 -3.05308 Y4 -2.27961 -0.00127 0.00695 0.00681 0.01069 -2.26892 Z4 1.49183 -0.00020 -0.01093 -0.01957 -0.03389 1.45794 X5 -5.38108 0.00068 0.00827 0.00267 0.01129 -5.36979 Y5 -3.48127 -0.00007 -0.00874 -0.01227 -0.02551 -3.50678 Z5 1.07244 -0.00025 -0.01837 -0.04509 -0.07002 1.00241 X6 1.84761 0.00076 -0.00165 0.00189 0.00071 1.84832 Y6 -0.90967 -0.00058 0.01025 0.01755 0.03070 -0.87897 Z6 -1.28460 0.00071 0.00156 0.00731 0.01119 -1.27341 X7 4.05558 -0.00045 -0.00044 -0.00128 -0.00274 4.05283 Y7 0.54984 -0.00041 -0.00287 0.01335 0.01477 0.56461 Z7 -0.94732 0.00047 0.02382 0.05045 0.07982 -0.86750 X8 2.04866 -0.00128 -0.00423 0.01252 0.00860 2.05726 Y8 -3.54226 -0.00062 -0.01075 -0.01707 -0.02665 -3.56891 Z8 1.15552 0.00196 -0.00973 -0.03325 -0.04259 1.11293 X9 3.58168 -0.00094 -0.02223 -0.01336 -0.03375 3.54793 Y9 -4.86912 0.00078 -0.01718 -0.02719 -0.04163 -4.91075 Z9 0.75517 -0.00080 -0.06463 -0.10467 -0.16857 0.58659 X10 2.40520 0.00073 0.02910 0.10722 0.13423 2.53944 Y10 -2.64718 -0.00063 -0.05618 -0.02088 -0.07698 -2.72415 Z10 2.99218 -0.00140 0.00317 -0.04471 -0.04003 2.95215 X11 -0.56020 0.00176 0.00566 -0.01028 -0.00342 -0.56362 Y11 -4.86855 -0.00049 0.00454 0.00290 0.00648 -4.86206 Z11 1.17721 -0.00141 0.01264 0.04039 0.04992 1.22713 X12 -0.89222 -0.00041 0.02110 -0.06955 -0.04478 -0.93700 Y12 -5.81410 0.00005 -0.04521 -0.06301 -0.10807 -5.92217 Z12 -0.63867 0.00165 0.03848 0.08032 0.11449 -0.52418 X13 -0.69738 -0.00019 0.00362 -0.01091 -0.00660 -0.70398 Y13 -6.27012 0.00146 0.04699 0.06091 0.10556 -6.16457 Z13 2.68996 -0.00015 0.05415 0.09544 0.14532 2.83528 X14 2.26862 0.00046 0.00534 0.03762 0.04659 2.31521 Y14 -2.22481 0.00043 0.04405 0.04494 0.09409 -2.13072 Z14 -3.57726 -0.00033 -0.00744 -0.01028 -0.01595 -3.59321 X15 -3.01086 -0.00058 -0.03045 -0.05186 -0.08622 -3.09707 Y15 -1.79129 0.00020 0.02465 0.01434 0.03380 -1.75749 Z15 4.12270 0.00025 -0.02192 -0.01441 -0.03935 4.08335 Item Value Threshold Converged? Maximum Force 0.003214 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.168574 0.001800 NO RMS Displacement 0.061024 0.001200 NO Predicted change in Energy=-5.192885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.020971 0.527186 -0.515003 2 17 0 -3.089296 1.353920 -0.142363 3 17 0 -0.171901 2.131126 -1.862841 4 15 0 -1.615620 -1.200661 0.771511 5 1 0 -2.841571 -1.855710 0.530455 6 15 0 0.978087 -0.465131 -0.673860 7 1 0 2.144668 0.298778 -0.459061 8 6 0 1.088655 -1.888586 0.588936 9 1 0 1.877483 -2.598657 0.310412 10 1 0 1.343813 -1.441560 1.562209 11 6 0 -0.298255 -2.572894 0.649369 12 1 0 -0.495841 -3.133878 -0.277382 13 1 0 -0.372530 -3.262149 1.500366 14 1 0 1.225158 -1.127530 -1.901443 15 1 0 -1.638901 -0.930025 2.160817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.258389 0.000000 3 Cl 2.260577 3.474952 0.000000 4 P 2.234767 3.087518 4.486083 0.000000 5 H 3.175809 3.288735 5.361890 1.410728 0.000000 6 P 2.237445 4.487209 3.078425 3.058990 4.239561 7 H 3.174361 5.348645 3.270258 4.231122 5.521190 8 C 3.391925 5.338906 4.874248 2.796369 3.930799 9 H 4.342032 6.363707 5.594090 3.790617 4.782245 10 H 3.712543 5.511146 5.176142 3.072699 4.330528 11 C 3.389480 4.882275 5.334319 1.906146 2.645175 12 H 3.706159 5.185033 5.508074 2.468078 2.790836 13 H 4.340651 5.602452 6.359153 2.515201 3.002493 14 H 3.115348 5.278870 3.545716 3.901289 4.794024 15 H 3.108909 3.553123 5.264271 1.415612 2.227418 6 7 8 9 10 6 P 0.000000 7 H 1.410889 0.000000 8 C 1.906070 2.645377 0.000000 9 H 2.515877 3.009751 1.097281 0.000000 10 H 2.467220 2.784902 1.100999 1.786245 0.000000 11 C 2.796900 3.929757 1.547725 2.202134 2.193076 12 H 3.074389 4.334561 2.193601 2.502925 3.103604 13 H 3.791403 4.780778 2.202827 2.630356 2.502838 14 H 1.416607 2.227177 2.607648 2.735333 3.479883 15 H 3.885891 4.763308 3.290777 4.309673 3.084895 11 12 13 14 15 11 C 0.000000 12 H 1.101185 0.000000 13 H 1.097627 1.786630 0.000000 14 H 3.304014 3.102393 4.322212 0.000000 15 H 2.604001 3.479707 2.734720 4.974314 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547600 -0.002475 -0.007376 2 17 0 -1.997389 -1.732638 0.063105 3 17 0 -1.986608 1.740240 -0.056456 4 15 0 1.083040 -1.530516 0.009518 5 1 0 1.024036 -2.618231 -0.886890 6 15 0 1.084112 1.528432 -0.006296 7 1 0 1.017649 2.604503 0.903792 8 6 0 2.753821 0.684534 0.358408 9 1 0 3.590466 1.312246 0.026703 10 1 0 2.821454 0.554112 1.449561 11 6 0 2.753383 -0.688232 -0.356409 12 1 0 2.821637 -0.558428 -1.447785 13 1 0 3.588989 -1.317619 -0.024113 14 1 0 1.324794 2.152150 -1.255225 15 1 0 1.321187 -2.135218 1.267127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2429588 0.8315033 0.5106717 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 990.1457573061 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.05D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000518 -0.000037 -0.000687 Ang= 0.10 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95574746 A.U. after 15 cycles NFock= 15 Conv=0.15D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000214306 0.000669872 -0.000374571 2 17 0.000222789 0.000069299 0.000542983 3 17 -0.000243108 -0.000378602 -0.000321486 4 15 0.001391396 -0.001079585 0.000038062 5 1 -0.000074036 -0.000091317 -0.000467154 6 15 -0.000225292 -0.001546742 0.000481326 7 1 -0.000211349 0.000223282 0.000470265 8 6 0.001310416 -0.000715151 0.001617000 9 1 -0.002484463 0.001709422 0.001175562 10 1 -0.001056126 -0.001620627 -0.003536290 11 6 -0.000013379 -0.002215840 -0.000343352 12 1 0.000799021 0.002234203 0.003427400 13 1 0.000787509 0.001911880 -0.002762585 14 1 0.000266079 0.000501612 -0.000304554 15 1 -0.000683763 0.000328293 0.000357395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536290 RMS 0.001287663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 DE= -4.61D-04 DEPred=-5.19D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 1.4270D+00 1.2281D+00 Trust test= 8.89D-01 RLast= 4.09D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00529 0.00987 0.02096 0.02135 0.02756 Eigenvalues --- 0.03162 0.03444 0.03867 0.04403 0.04539 Eigenvalues --- 0.05171 0.05504 0.05553 0.05965 0.07257 Eigenvalues --- 0.07892 0.08348 0.08581 0.09392 0.11976 Eigenvalues --- 0.14994 0.15352 0.17957 0.19660 0.26016 Eigenvalues --- 0.29633 0.36941 0.46930 0.51677 0.53986 Eigenvalues --- 0.60057 0.62521 0.71026 0.84457 0.88805 Eigenvalues --- 0.99920 1.03113 1.06346 27.08406 RFO step: Lambda=-2.57757185D-04 EMin= 5.29312331D-03 Quartic linear search produced a step of -0.07875. TrRot= 0.001291 -0.002169 -0.001079 0.372472 0.001163 -0.372844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92936 0.00021 0.00086 -0.00025 0.00122 -1.92814 Y1 0.99624 0.00067 -0.00201 -0.00039 -0.00426 0.99198 Z1 -0.97321 -0.00037 0.00146 -0.00441 -0.00236 -0.97558 X2 -5.83792 0.00022 0.00353 0.00081 0.00630 -5.83162 Y2 2.55854 0.00007 0.00422 -0.00318 0.00094 2.55948 Z2 -0.26903 0.00054 -0.00300 0.01484 0.01600 -0.25303 X3 -0.32485 -0.00024 -0.00394 0.00412 -0.00085 -0.32570 Y3 4.02724 -0.00038 -0.00085 -0.00470 -0.00909 4.01815 Z3 -3.52026 -0.00032 0.00078 -0.00716 -0.00881 -3.52906 X4 -3.05308 0.00139 0.00143 0.00067 0.00413 -3.04895 Y4 -2.26892 -0.00108 -0.00084 0.00021 -0.00105 -2.26997 Z4 1.45794 0.00004 0.00267 -0.00098 0.00487 1.46282 X5 -5.36979 -0.00007 -0.00089 0.00592 0.00609 -5.36370 Y5 -3.50678 -0.00009 0.00201 -0.00308 -0.00082 -3.50761 Z5 1.00241 -0.00047 0.00551 -0.01918 -0.00744 0.99497 X6 1.84832 -0.00023 -0.00006 -0.00019 -0.00066 1.84765 Y6 -0.87897 -0.00155 -0.00242 -0.00162 -0.00744 -0.88641 Z6 -1.27341 0.00048 -0.00088 -0.00038 -0.00396 -1.27737 X7 4.05283 -0.00021 0.00022 -0.00932 -0.00852 4.04431 Y7 0.56461 0.00022 -0.00116 0.00509 -0.00011 0.56450 Z7 -0.86750 0.00047 -0.00629 0.02316 0.01118 -0.85632 X8 2.05726 0.00131 -0.00068 -0.00411 -0.00362 2.05364 Y8 -3.56891 -0.00072 0.00210 -0.00319 -0.00355 -3.57246 Z8 1.11293 0.00162 0.00335 -0.00500 -0.00343 1.10949 X9 3.54793 -0.00248 0.00266 -0.01462 -0.01185 3.53608 Y9 -4.91075 0.00171 0.00328 -0.00350 -0.00345 -4.91420 Z9 0.58659 0.00118 0.01328 0.00027 0.01072 0.59731 X10 2.53944 -0.00106 -0.01057 -0.00715 -0.01426 2.52517 Y10 -2.72415 -0.00162 0.00606 -0.00890 -0.00470 -2.72886 Z10 2.95215 -0.00354 0.00315 -0.01478 -0.01428 2.93786 X11 -0.56362 -0.00001 0.00027 0.00197 0.00305 -0.56057 Y11 -4.86206 -0.00222 -0.00051 0.00431 0.00236 -4.85970 Z11 1.22713 -0.00034 -0.00393 0.00604 0.00370 1.23083 X12 -0.93700 0.00080 0.00353 0.00533 0.00739 -0.92961 Y12 -5.92217 0.00223 0.00851 0.00893 0.01540 -5.90677 Z12 -0.52418 0.00343 -0.00902 0.01666 0.01007 -0.51410 X13 -0.70398 0.00079 0.00052 0.01104 0.01362 -0.69036 Y13 -6.16457 0.00191 -0.00831 0.01004 0.00102 -6.16355 Z13 2.83528 -0.00276 -0.01144 -0.00023 -0.00939 2.82589 X14 2.31521 0.00027 -0.00367 0.01635 0.00928 2.32449 Y14 -2.13072 0.00050 -0.00741 0.01955 0.00758 -2.12314 Z14 -3.59321 -0.00030 0.00126 -0.00996 -0.01141 -3.60461 X15 -3.09707 -0.00068 0.00679 -0.02317 -0.01131 -3.10839 Y15 -1.75749 0.00033 -0.00266 0.00912 0.00718 -1.75031 Z15 4.08335 0.00036 0.00310 -0.00158 0.00456 4.08791 Item Value Threshold Converged? Maximum Force 0.003536 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.015998 0.001800 NO RMS Displacement 0.007876 0.001200 NO Predicted change in Energy=-1.326995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.020327 0.524932 -0.516253 2 17 0 -3.085960 1.354417 -0.133897 3 17 0 -0.172352 2.126315 -1.867501 4 15 0 -1.613436 -1.201217 0.774089 5 1 0 -2.838347 -1.856145 0.526515 6 15 0 0.977737 -0.469066 -0.675958 7 1 0 2.140158 0.298721 -0.453147 8 6 0 1.086741 -1.890466 0.587119 9 1 0 1.871213 -2.600484 0.316084 10 1 0 1.336265 -1.444048 1.554650 11 6 0 -0.296640 -2.571645 0.651325 12 1 0 -0.491930 -3.125730 -0.272052 13 1 0 -0.365324 -3.261612 1.495397 14 1 0 1.230066 -1.123518 -1.907479 15 1 0 -1.644888 -0.926223 2.163227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.258557 0.000000 3 Cl 2.260389 3.477114 0.000000 4 P 2.235252 3.086102 4.486334 0.000000 5 H 3.172080 3.287121 5.357130 1.410898 0.000000 6 P 2.237364 4.486931 3.078715 3.058244 4.234670 7 H 3.169198 5.341228 3.269281 4.224380 5.512595 8 C 3.389884 5.334844 4.872885 2.793023 3.925706 9 H 4.338434 6.357459 5.593463 3.782921 4.772660 10 H 3.703924 5.498970 5.170545 3.060878 4.319059 11 C 3.387588 4.879635 5.332050 1.904494 2.643444 12 H 3.696778 5.178782 5.498324 2.460881 2.784821 13 H 4.337473 5.600372 6.354217 2.514616 3.004981 14 H 3.117237 5.283355 3.539745 3.909264 4.797193 15 H 3.110554 3.543273 5.266225 1.416445 2.228885 6 7 8 9 10 6 P 0.000000 7 H 1.410803 0.000000 8 C 1.904632 2.642798 0.000000 9 H 2.515032 3.011550 1.092237 0.000000 10 H 2.460639 2.777542 1.094381 1.776952 0.000000 11 C 2.794021 3.923881 1.543330 2.193811 2.180332 12 H 3.062829 4.322909 2.180883 2.491231 3.083373 13 H 3.783768 4.769720 2.193969 2.613421 2.490472 14 H 1.417259 2.228477 2.613765 2.745310 3.478557 15 H 3.892059 4.761562 3.297829 4.310227 3.086386 11 12 13 14 15 11 C 0.000000 12 H 1.094428 0.000000 13 H 1.092350 1.777179 0.000000 14 H 3.312911 3.106243 4.323919 0.000000 15 H 2.609796 3.478178 2.745418 4.987478 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547766 -0.002172 -0.009051 2 17 0 -1.994722 -1.734751 0.065600 3 17 0 -1.986943 1.740189 -0.057101 4 15 0 1.084015 -1.529706 0.007610 5 1 0 1.023730 -2.610536 -0.897270 6 15 0 1.084035 1.528514 -0.004486 7 1 0 1.014685 2.595220 0.916217 8 6 0 2.751712 0.683123 0.358541 9 1 0 3.588826 1.305031 0.033807 10 1 0 2.815322 0.546948 1.442552 11 6 0 2.752132 -0.685333 -0.355041 12 1 0 2.816906 -0.549920 -1.439126 13 1 0 3.588541 -1.307638 -0.028874 14 1 0 1.318968 2.164628 -1.248989 15 1 0 1.314957 -2.144214 1.262744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2428864 0.8323443 0.5109483 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 990.4850277894 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.05D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000356 0.000011 -0.000239 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 6 forward-backward iterations SCF Done: E(RB3LYP) = -3176.95590060 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000218928 0.000456966 -0.000235951 2 17 0.000245600 0.000142663 0.000544297 3 17 -0.000269403 -0.000370705 -0.000352703 4 15 0.000714504 -0.000602234 0.000128827 5 1 0.000004100 -0.000127197 -0.000324621 6 15 -0.000136528 -0.000954373 0.000042597 7 1 -0.000119424 0.000144428 0.000392171 8 6 -0.000336073 0.000376316 -0.000108500 9 1 -0.000006404 -0.000180833 -0.000001527 10 1 0.000489543 0.000430160 0.000087065 11 6 -0.000161589 0.000449360 -0.000200305 12 1 -0.000566839 -0.000200450 -0.000136198 13 1 0.000148973 -0.000027578 0.000057069 14 1 0.000297574 0.000414272 0.000104833 15 1 -0.000522961 0.000049204 0.000002946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954373 RMS 0.000336919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 3 4 5 6 DE= -1.53D-04 DEPred=-1.33D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 2.0654D+00 1.5850D-01 Trust test= 1.15D+00 RLast= 5.28D-02 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00345 0.00988 0.01910 0.02113 0.02348 Eigenvalues --- 0.03180 0.03282 0.03874 0.04202 0.04409 Eigenvalues --- 0.05193 0.05480 0.05594 0.05904 0.07258 Eigenvalues --- 0.07895 0.08427 0.08579 0.09544 0.12085 Eigenvalues --- 0.15014 0.15372 0.17958 0.19857 0.26015 Eigenvalues --- 0.29530 0.36937 0.46908 0.51607 0.53991 Eigenvalues --- 0.60028 0.62554 0.71028 0.84510 0.88808 Eigenvalues --- 0.99926 1.03148 1.06370 27.08460 RFO step: Lambda=-1.52501748D-04 EMin= 3.45388091D-03 Quartic linear search produced a step of 0.11356. TrRot= 0.001290 -0.002430 -0.001590 0.188670 0.001465 -0.189132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92814 0.00022 0.00014 -0.00190 -0.00143 -1.92957 Y1 0.99198 0.00046 -0.00048 0.00070 -0.00159 0.99038 Z1 -0.97558 -0.00024 -0.00027 -0.01084 -0.01020 -0.98578 X2 -5.83162 0.00025 0.00072 -0.00069 0.00219 -5.82943 Y2 2.55948 0.00014 0.00011 -0.01054 -0.01022 2.54925 Z2 -0.25303 0.00054 0.00182 0.03024 0.03815 -0.21487 X3 -0.32570 -0.00027 -0.00010 0.01283 0.01078 -0.31492 Y3 4.01815 -0.00037 -0.00103 -0.00733 -0.01163 4.00653 Z3 -3.52906 -0.00035 -0.00100 -0.01091 -0.01415 -3.54321 X4 -3.04895 0.00071 0.00047 -0.00666 -0.00385 -3.05281 Y4 -2.26997 -0.00060 -0.00012 0.00177 0.00103 -2.26894 Z4 1.46282 0.00013 0.00055 -0.00948 -0.00550 1.45732 X5 -5.36370 0.00000 0.00069 0.00803 0.00976 -5.35394 Y5 -3.50761 -0.00013 -0.00009 -0.01196 -0.01174 -3.51935 Z5 0.99497 -0.00032 -0.00085 -0.04476 -0.03852 0.95645 X6 1.84765 -0.00014 -0.00008 0.00177 0.00074 1.84839 Y6 -0.88641 -0.00095 -0.00084 0.00595 0.00147 -0.88494 Z6 -1.27737 0.00004 -0.00045 0.00020 -0.00426 -1.28163 X7 4.04431 -0.00012 -0.00097 -0.01560 -0.01617 4.02814 Y7 0.56450 0.00014 -0.00001 0.01587 0.01135 0.57585 Z7 -0.85632 0.00039 0.00127 0.05413 0.04786 -0.80847 X8 2.05364 -0.00034 -0.00041 0.00026 0.00105 2.05469 Y8 -3.57246 0.00038 -0.00040 -0.00679 -0.01028 -3.58274 Z8 1.10949 -0.00011 -0.00039 -0.01734 -0.02129 1.08821 X9 3.53608 -0.00001 -0.00135 -0.01904 -0.02059 3.51549 Y9 -4.91420 -0.00018 -0.00039 -0.01952 -0.02381 -4.93802 Z9 0.59731 0.00000 0.00122 -0.04701 -0.05109 0.54623 X10 2.52517 0.00049 -0.00162 0.04509 0.04768 2.57286 Y10 -2.72886 0.00043 -0.00053 -0.01006 -0.01341 -2.74227 Z10 2.93786 0.00009 -0.00162 -0.02413 -0.03028 2.90758 X11 -0.56057 -0.00016 0.00035 -0.00326 -0.00206 -0.56263 Y11 -4.85970 0.00045 0.00027 0.00535 0.00379 -4.85591 Z11 1.23083 -0.00020 0.00042 0.02095 0.02192 1.25275 X12 -0.92961 -0.00057 0.00084 -0.02922 -0.03051 -0.96013 Y12 -5.90677 -0.00020 0.00175 -0.03096 -0.03133 -5.93810 Z12 -0.51410 -0.00014 0.00114 0.04412 0.04668 -0.46742 X13 -0.69036 0.00015 0.00155 0.00920 0.01334 -0.67702 Y13 -6.16355 -0.00003 0.00012 0.03646 0.03525 -6.12830 Z13 2.82589 0.00006 -0.00107 0.05063 0.05064 2.87653 X14 2.32449 0.00030 0.00105 0.04558 0.04175 2.36624 Y14 -2.12314 0.00041 0.00086 0.04833 0.04467 -2.07848 Z14 -3.60461 0.00010 -0.00130 -0.01614 -0.02186 -3.62647 X15 -3.10839 -0.00052 -0.00128 -0.05775 -0.05268 -3.16106 Y15 -1.75031 0.00005 0.00082 0.01549 0.01646 -1.73385 Z15 4.08791 0.00000 0.00052 -0.01207 -0.00811 4.07979 Item Value Threshold Converged? Maximum Force 0.000954 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.052677 0.001800 NO RMS Displacement 0.025830 0.001200 NO Predicted change in Energy=-7.742902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.021086 0.524088 -0.521650 2 17 0 -3.084802 1.349007 -0.113707 3 17 0 -0.166648 2.120163 -1.874987 4 15 0 -1.615475 -1.200672 0.771180 5 1 0 -2.833182 -1.862360 0.506132 6 15 0 0.978127 -0.468288 -0.678210 7 1 0 2.131602 0.304724 -0.427823 8 6 0 1.087297 -1.895904 0.575854 9 1 0 1.860318 -2.613085 0.289050 10 1 0 1.361498 -1.451146 1.538625 11 6 0 -0.297730 -2.569639 0.662926 12 1 0 -0.508076 -3.142308 -0.247348 13 1 0 -0.358264 -3.242956 1.522192 14 1 0 1.252161 -1.099882 -1.919046 15 1 0 -1.672763 -0.917512 2.158934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.259609 0.000000 3 Cl 2.260319 3.494627 0.000000 4 P 2.235957 3.072915 4.486563 0.000000 5 H 3.167832 3.280303 5.351693 1.410989 0.000000 6 P 2.237448 4.486493 3.072924 3.060047 4.227550 7 H 3.161703 5.329171 3.266811 4.212412 5.497054 8 C 3.392073 5.330230 4.869065 2.797584 3.921242 9 H 4.336079 6.349378 5.585275 3.782658 4.758115 10 H 3.717928 5.508234 5.171289 3.084490 4.339410 11 C 3.390813 4.871008 5.334082 1.903219 2.636920 12 H 3.712261 5.179700 5.519003 2.456355 2.759006 13 H 4.336732 5.585364 6.351424 2.513070 3.010588 14 H 3.123724 5.297694 3.519042 3.933295 4.811745 15 H 3.112623 3.506545 5.269570 1.417506 2.229588 6 7 8 9 10 6 P 0.000000 7 H 1.410938 0.000000 8 C 1.903335 2.634522 0.000000 9 H 2.512770 3.016806 1.092779 0.000000 10 H 2.455064 2.746463 1.095411 1.777740 0.000000 11 C 2.800381 3.918335 1.542660 2.190626 2.184242 12 H 3.089471 4.345401 2.185497 2.485376 3.089504 13 H 3.785036 4.752687 2.190834 2.615241 2.483634 14 H 1.419042 2.229368 2.623996 2.745055 3.477187 15 H 3.908760 4.760081 3.328863 4.342131 3.142657 11 12 13 14 15 11 C 0.000000 12 H 1.095807 0.000000 13 H 1.093324 1.778720 0.000000 14 H 3.350959 3.172462 4.362150 0.000000 15 H 2.618832 3.477989 2.746095 5.021789 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.550962 -0.001046 -0.013715 2 17 0 -1.982957 -1.746808 0.073120 3 17 0 -1.985261 1.745305 -0.059383 4 15 0 1.081394 -1.529015 0.001464 5 1 0 1.025630 -2.594109 -0.922309 6 15 0 1.079589 1.531031 0.000991 7 1 0 1.009708 2.575202 0.947336 8 6 0 2.749974 0.688931 0.352221 9 1 0 3.582490 1.308754 0.010311 10 1 0 2.823132 0.571978 1.438910 11 6 0 2.753136 -0.687573 -0.344217 12 1 0 2.832270 -0.571889 -1.431024 13 1 0 3.584590 -1.306477 0.003632 14 1 0 1.301855 2.199792 -1.230690 15 1 0 1.293573 -2.166791 1.249481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2355539 0.8355652 0.5108008 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 990.3296213261 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.05D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000187 0.000048 -0.000705 Ang= -0.08 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95599412 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000430788 -0.000474327 0.000155864 2 17 0.000260867 0.000705865 0.000319397 3 17 -0.000590842 -0.000049405 -0.000455998 4 15 0.000356913 0.000006620 0.000466146 5 1 -0.000018742 -0.000073615 -0.000199052 6 15 -0.000148845 -0.000660843 -0.000963958 7 1 -0.000125624 0.000117100 0.000226101 8 6 0.000550977 0.000082745 -0.000203949 9 1 0.000003980 0.000144686 0.000262908 10 1 -0.000201535 -0.000264801 -0.000242218 11 6 -0.000604435 -0.000381666 0.000320190 12 1 0.000312822 0.000359017 0.000501083 13 1 -0.000019701 0.000111469 -0.000553295 14 1 0.000127734 0.000572726 0.000879307 15 1 -0.000334356 -0.000195569 -0.000512527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963958 RMS 0.000396471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 4 5 6 7 DE= -9.35D-05 DEPred=-7.74D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 2.0654D+00 5.1983D-01 Trust test= 1.21D+00 RLast= 1.73D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00311 0.00988 0.01847 0.02112 0.02318 Eigenvalues --- 0.03175 0.03282 0.03877 0.04180 0.04410 Eigenvalues --- 0.05197 0.05480 0.05591 0.05932 0.07259 Eigenvalues --- 0.07893 0.08431 0.08580 0.09557 0.12094 Eigenvalues --- 0.15015 0.15372 0.17952 0.19852 0.26010 Eigenvalues --- 0.29511 0.36940 0.46934 0.51652 0.53998 Eigenvalues --- 0.60026 0.62605 0.71030 0.84510 0.88799 Eigenvalues --- 0.99943 1.03158 1.06365 27.08307 RFO step: Lambda=-6.39856112D-05 EMin= 3.10796903D-03 Quartic linear search produced a step of 0.21175. TrRot= 0.000922 -0.000919 -0.002145 0.355700 0.001501 -0.356383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92957 0.00043 -0.00030 -0.00131 -0.00141 -1.93099 Y1 0.99038 -0.00047 -0.00034 -0.00449 -0.00494 0.98544 Z1 -0.98578 0.00016 -0.00216 -0.00516 -0.00726 -0.99304 X2 -5.82943 0.00026 0.00046 0.00804 0.01091 -5.81852 Y2 2.54925 0.00071 -0.00216 0.01145 0.01224 2.56149 Z2 -0.21487 0.00032 0.00808 0.01160 0.02438 -0.19049 X3 -0.31492 -0.00059 0.00228 -0.00702 -0.00609 -0.32101 Y3 4.00653 -0.00005 -0.00246 -0.00299 -0.00801 3.99851 Z3 -3.54321 -0.00046 -0.00300 -0.00690 -0.01368 -3.55690 X4 -3.05281 0.00036 -0.00082 -0.00110 -0.00049 -3.05330 Y4 -2.26894 0.00001 0.00022 -0.00240 -0.00026 -2.26920 Z4 1.45732 0.00047 -0.00116 -0.00182 0.00035 1.45767 X5 -5.35394 -0.00002 0.00207 0.00350 0.00540 -5.34854 Y5 -3.51935 -0.00007 -0.00249 -0.00536 -0.00462 -3.52397 Z5 0.95645 -0.00020 -0.00816 -0.01778 -0.01871 0.93774 X6 1.84839 -0.00015 0.00016 0.00028 -0.00106 1.84733 Y6 -0.88494 -0.00066 0.00031 -0.00109 -0.00363 -0.88857 Z6 -1.28163 -0.00096 -0.00090 -0.00060 -0.00578 -1.28741 X7 4.02814 -0.00013 -0.00342 -0.01172 -0.01492 4.01322 Y7 0.57585 0.00012 0.00240 0.00954 0.00787 0.58372 Z7 -0.80847 0.00023 0.01013 0.02055 0.02259 -0.78588 X8 2.05469 0.00055 0.00022 0.00158 0.00179 2.05649 Y8 -3.58274 0.00008 -0.00218 -0.00259 -0.00652 -3.58926 Z8 1.08821 -0.00020 -0.00451 -0.00192 -0.00958 1.07862 X9 3.51549 0.00000 -0.00436 0.00092 -0.00514 3.51035 Y9 -4.93802 0.00014 -0.00504 -0.00218 -0.01025 -4.94827 Z9 0.54623 0.00026 -0.01082 0.00148 -0.01383 0.53239 X10 2.57286 -0.00020 0.01010 0.00019 0.01341 2.58627 Y10 -2.74227 -0.00026 -0.00284 -0.00425 -0.00826 -2.75053 Z10 2.90758 -0.00024 -0.00641 -0.00385 -0.01460 2.89298 X11 -0.56263 -0.00060 -0.00044 0.00101 -0.00004 -0.56267 Y11 -4.85591 -0.00038 0.00080 -0.00083 0.00010 -4.85581 Z11 1.25275 0.00032 0.00464 0.00600 0.01183 1.26458 X12 -0.96013 0.00031 -0.00646 0.00493 -0.00530 -0.96542 Y12 -5.93810 0.00036 -0.00663 -0.00065 -0.00778 -5.94588 Z12 -0.46742 0.00050 0.00989 0.00949 0.02169 -0.44573 X13 -0.67702 -0.00002 0.00282 0.00253 0.00617 -0.67086 Y13 -6.12830 0.00011 0.00746 -0.00022 0.00830 -6.12000 Z13 2.87653 -0.00055 0.01072 0.00328 0.01601 2.89253 X14 2.36624 0.00013 0.00884 0.02098 0.02423 2.39047 Y14 -2.07848 0.00057 0.00946 0.01469 0.01970 -2.05878 Z14 -3.62647 0.00088 -0.00463 -0.00121 -0.01027 -3.63674 X15 -3.16106 -0.00033 -0.01115 -0.02177 -0.02745 -3.18851 Y15 -1.73385 -0.00020 0.00349 -0.00081 0.00607 -1.72778 Z15 4.07979 -0.00051 -0.00172 -0.00465 -0.00312 4.07668 Item Value Threshold Converged? Maximum Force 0.000964 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.027449 0.001800 NO RMS Displacement 0.011869 0.001200 NO Predicted change in Energy=-3.275733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.021834 0.521472 -0.525493 2 17 0 -3.079031 1.355483 -0.100805 3 17 0 -0.169869 2.115922 -1.882228 4 15 0 -1.615735 -1.200808 0.771366 5 1 0 -2.830324 -1.864806 0.496230 6 15 0 0.977567 -0.470210 -0.681270 7 1 0 2.123704 0.308890 -0.415871 8 6 0 1.088246 -1.899356 0.570782 9 1 0 1.857596 -2.618512 0.281729 10 1 0 1.368593 -1.455515 1.530898 11 6 0 -0.297750 -2.569585 0.669187 12 1 0 -0.510878 -3.146424 -0.235868 13 1 0 -0.355002 -3.238564 1.530661 14 1 0 1.264981 -1.089459 -1.924481 15 1 0 -1.687289 -0.914300 2.157285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.260087 0.000000 3 Cl 2.260275 3.494990 0.000000 4 P 2.236249 3.071895 4.486957 0.000000 5 H 3.163681 3.284595 5.346146 1.411318 0.000000 6 P 2.237254 4.486210 3.073596 3.060905 4.222728 7 H 3.154618 5.316302 3.267422 4.203823 5.486281 8 C 3.393327 5.330216 4.870583 2.799950 3.919431 9 H 4.336152 6.348956 5.586429 3.783339 4.752965 10 H 3.721741 5.508677 5.174114 3.089980 4.343841 11 C 3.392077 4.871813 5.336670 1.902912 2.634493 12 H 3.714622 5.184671 5.524407 2.453701 2.749243 13 H 4.337085 5.584558 6.352371 2.513649 3.014047 14 H 3.127586 5.307917 3.512129 3.946963 4.820013 15 H 3.114734 3.491107 5.272805 1.417031 2.229147 6 7 8 9 10 6 P 0.000000 7 H 1.411051 0.000000 8 C 1.903245 2.630972 0.000000 9 H 2.513368 3.021116 1.092078 0.000000 10 H 2.453042 2.733721 1.094263 1.775417 0.000000 11 C 2.803131 3.914896 1.542685 2.190442 2.181833 12 H 3.094507 4.348865 2.182444 2.481183 3.084322 13 H 3.785785 4.745251 2.190391 2.615317 2.479928 14 H 1.418327 2.229056 2.629355 2.748919 3.476259 15 H 3.918682 4.758255 3.345284 4.357551 3.166020 11 12 13 14 15 11 C 0.000000 12 H 1.094208 0.000000 13 H 1.092222 1.775786 0.000000 14 H 3.370462 3.199405 4.379613 0.000000 15 H 2.623970 3.477571 2.751336 5.040575 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.550900 -0.000853 -0.018093 2 17 0 -1.981102 -1.748083 0.080413 3 17 0 -1.987003 1.744011 -0.061704 4 15 0 1.081810 -1.528877 -0.003602 5 1 0 1.027130 -2.583163 -0.940250 6 15 0 1.078540 1.532014 0.005325 7 1 0 1.004289 2.560184 0.968869 8 6 0 2.750389 0.691241 0.352265 9 1 0 3.582122 1.310476 0.009624 10 1 0 2.825319 0.575963 1.437857 11 6 0 2.755338 -0.687682 -0.339417 12 1 0 2.839270 -0.573162 -1.424374 13 1 0 3.585410 -1.304839 0.011362 14 1 0 1.295849 2.221508 -1.214931 15 1 0 1.283954 -2.182246 1.237456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2350787 0.8353950 0.5106588 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 990.2423434098 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.05D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000267 0.000054 -0.000311 Ang= -0.05 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -3176.95605010 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000382365 -0.000619353 0.000284159 2 17 0.000367117 0.000693997 0.000358437 3 17 -0.000587800 -0.000117105 -0.000467830 4 15 0.000008628 0.000065123 0.000107659 5 1 0.000050171 -0.000068710 -0.000080857 6 15 -0.000092299 -0.000187625 -0.000694074 7 1 -0.000098548 0.000047498 0.000119476 8 6 0.000015242 0.000240138 -0.000111017 9 1 0.000253713 -0.000173154 -0.000018667 10 1 0.000092201 0.000181025 0.000379691 11 6 -0.000248734 0.000250461 0.000022832 12 1 -0.000081454 -0.000212662 -0.000383927 13 1 -0.000064585 -0.000171838 0.000136251 14 1 0.000181940 0.000317790 0.000740002 15 1 -0.000177958 -0.000245586 -0.000392135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740002 RMS 0.000304388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 5 6 7 8 DE= -5.60D-05 DEPred=-3.28D-05 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 7.96D-02 DXNew= 2.0654D+00 2.3885D-01 Trust test= 1.71D+00 RLast= 7.96D-02 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00990 0.01790 0.02110 0.02305 Eigenvalues --- 0.03167 0.03250 0.03879 0.04175 0.04409 Eigenvalues --- 0.05202 0.05480 0.05590 0.05936 0.07261 Eigenvalues --- 0.07892 0.08433 0.08578 0.09605 0.12096 Eigenvalues --- 0.15013 0.15369 0.17949 0.19858 0.26007 Eigenvalues --- 0.29504 0.36938 0.46933 0.51698 0.54004 Eigenvalues --- 0.60026 0.62643 0.71035 0.84511 0.88797 Eigenvalues --- 0.99955 1.03162 1.06363 27.08470 RFO step: Lambda=-4.66867506D-05 EMin= 1.31018556D-03 Quartic linear search produced a step of 0.78748. TrRot= 0.000800 -0.000569 -0.001575 0.185805 0.001182 -0.186448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.93099 0.00038 -0.00111 -0.00163 -0.00248 -1.93347 Y1 0.98544 -0.00062 -0.00389 -0.00566 -0.00910 0.97634 Z1 -0.99304 0.00028 -0.00572 -0.00498 -0.01024 -1.00328 X2 -5.81852 0.00037 0.00859 0.00982 0.02069 -5.79784 Y2 2.56149 0.00069 0.00964 0.01165 0.02441 2.58591 Z2 -0.19049 0.00036 0.01920 0.01205 0.03584 -0.15465 X3 -0.32101 -0.00059 -0.00479 -0.00679 -0.01238 -0.33338 Y3 3.99851 -0.00012 -0.00631 -0.00377 -0.01121 3.98730 Z3 -3.55690 -0.00047 -0.01078 -0.00495 -0.01778 -3.57468 X4 -3.05330 0.00001 -0.00039 -0.00229 -0.00164 -3.05494 Y4 -2.26920 0.00007 -0.00020 -0.00343 -0.00192 -2.27111 Z4 1.45767 0.00011 0.00028 -0.00432 -0.00157 1.45611 X5 -5.34854 0.00005 0.00425 0.00110 0.00494 -5.34359 Y5 -3.52397 -0.00007 -0.00364 -0.00729 -0.00786 -3.53183 Z5 0.93774 -0.00008 -0.01474 -0.01105 -0.02038 0.91736 X6 1.84733 -0.00009 -0.00083 0.00092 -0.00119 1.84614 Y6 -0.88857 -0.00019 -0.00286 0.00069 -0.00421 -0.89278 Z6 -1.28741 -0.00069 -0.00455 -0.00028 -0.00836 -1.29577 X7 4.01322 -0.00010 -0.01175 -0.00794 -0.01939 3.99383 Y7 0.58372 0.00005 0.00620 0.00844 0.01134 0.59506 Z7 -0.78588 0.00012 0.01779 0.01393 0.02537 -0.76051 X8 2.05649 0.00002 0.00141 -0.00084 0.00030 2.05679 Y8 -3.58926 0.00024 -0.00514 0.00296 -0.00383 -3.59310 Z8 1.07862 -0.00011 -0.00755 0.00151 -0.00921 1.06941 X9 3.51035 0.00025 -0.00405 -0.00037 -0.00621 3.50414 Y9 -4.94827 -0.00017 -0.00807 0.00142 -0.00936 -4.95763 Z9 0.53239 -0.00002 -0.01089 0.00162 -0.01383 0.51856 X10 2.58627 0.00009 0.01056 0.00133 0.01427 2.60053 Y10 -2.75053 0.00018 -0.00650 0.00691 -0.00120 -2.75173 Z10 2.89298 0.00038 -0.01150 0.00167 -0.01382 2.87916 X11 -0.56267 -0.00025 -0.00003 0.00003 -0.00085 -0.56351 Y11 -4.85581 0.00025 0.00008 -0.00056 -0.00041 -4.85622 Z11 1.26458 0.00002 0.00932 -0.00028 0.00918 1.27376 X12 -0.96542 -0.00008 -0.00417 -0.00310 -0.01080 -0.97622 Y12 -5.94588 -0.00021 -0.00612 -0.00865 -0.01481 -5.96069 Z12 -0.44573 -0.00038 0.01708 0.00069 0.01864 -0.42709 X13 -0.67086 -0.00006 0.00486 0.00197 0.00708 -0.66377 Y13 -6.12000 -0.00017 0.00654 0.00392 0.01096 -6.10904 Z13 2.89253 0.00014 0.01260 0.00702 0.02016 2.91269 X14 2.39047 0.00018 0.01908 0.02261 0.03694 2.42741 Y14 -2.05878 0.00032 0.01551 0.00423 0.01681 -2.04197 Z14 -3.63674 0.00074 -0.00809 0.00280 -0.00924 -3.64598 X15 -3.18851 -0.00018 -0.02162 -0.01211 -0.02931 -3.21782 Y15 -1.72778 -0.00025 0.00478 -0.00678 0.00039 -1.72738 Z15 4.07668 -0.00039 -0.00245 -0.00485 -0.00476 4.07192 Item Value Threshold Converged? Maximum Force 0.000740 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.036942 0.001800 NO RMS Displacement 0.014620 0.001200 NO Predicted change in Energy=-4.629552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.023148 0.516655 -0.530910 2 17 0 -3.068083 1.368402 -0.081837 3 17 0 -0.176418 2.109988 -1.891637 4 15 0 -1.616604 -1.201822 0.770538 5 1 0 -2.827707 -1.868966 0.485444 6 15 0 0.976938 -0.472440 -0.685694 7 1 0 2.113446 0.314892 -0.402443 8 6 0 1.088407 -1.901386 0.565906 9 1 0 1.854312 -2.623465 0.274409 10 1 0 1.376143 -1.456151 1.523584 11 6 0 -0.298197 -2.569799 0.674047 12 1 0 -0.516592 -3.154260 -0.226005 13 1 0 -0.351253 -3.232767 1.541327 14 1 0 1.284530 -1.080562 -1.929371 15 1 0 -1.702797 -0.914091 2.154765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.260288 0.000000 3 Cl 2.259919 3.490996 0.000000 4 P 2.235872 3.072359 4.486579 0.000000 5 H 3.159209 3.295472 5.339655 1.411783 0.000000 6 P 2.236651 4.485034 3.074648 3.062526 4.218670 7 H 3.145700 5.297256 3.268569 4.193993 5.474721 8 C 3.392432 5.327992 4.871388 2.801491 3.917076 9 H 4.334590 6.347589 5.587593 3.783447 4.747116 10 H 3.724179 5.505146 5.176054 3.096498 4.349772 11 C 3.391707 4.873711 5.338349 1.902332 2.631570 12 H 3.718223 5.194744 5.531939 2.452578 2.738502 13 H 4.336332 5.584495 6.353018 2.513954 3.017891 14 H 3.135629 5.325040 3.509330 3.964945 4.833571 15 H 3.117982 3.475078 5.277145 1.416440 2.227968 6 7 8 9 10 6 P 0.000000 7 H 1.411302 0.000000 8 C 1.902844 2.626840 0.000000 9 H 2.513662 3.026420 1.092236 0.000000 10 H 2.451115 2.718417 1.094611 1.775304 0.000000 11 C 2.806026 3.911048 1.543096 2.189952 2.182967 12 H 3.103886 4.356977 2.184683 2.480593 3.086598 13 H 3.787231 4.736968 2.190124 2.615501 2.478019 14 H 1.418153 2.228430 2.634127 2.749882 3.474530 15 H 3.929917 4.755358 3.360067 4.371582 3.189372 11 12 13 14 15 11 C 0.000000 12 H 1.095164 0.000000 13 H 1.092939 1.776784 0.000000 14 H 3.391260 3.231984 4.399263 0.000000 15 H 2.628079 3.477572 2.753041 5.062806 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.549637 -0.001049 -0.025312 2 17 0 -1.979893 -1.747280 0.092782 3 17 0 -1.989779 1.740096 -0.065846 4 15 0 1.082889 -1.528728 -0.012030 5 1 0 1.031207 -2.570299 -0.963654 6 15 0 1.076940 1.533697 0.012202 7 1 0 0.995484 2.541073 0.997257 8 6 0 2.748992 0.693134 0.356459 9 1 0 3.580870 1.312728 0.014318 10 1 0 2.823554 0.579017 1.442550 11 6 0 2.757650 -0.686301 -0.335081 12 1 0 2.848950 -0.573703 -1.420609 13 1 0 3.586433 -1.302756 0.022154 14 1 0 1.294551 2.250696 -1.191839 15 1 0 1.275926 -2.200789 1.219787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2358129 0.8349814 0.5107572 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 990.2578741487 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.05D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000353 0.000126 -0.000427 Ang= -0.07 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95611943 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000205185 -0.000495327 0.000265554 2 17 0.000478037 0.000601205 0.000483718 3 17 -0.000512969 -0.000191028 -0.000536567 4 15 -0.000496351 -0.000006068 -0.000295379 5 1 0.000119573 -0.000008313 0.000010958 6 15 0.000119840 0.000187150 -0.000589644 7 1 -0.000141566 -0.000020161 0.000022968 8 6 0.000095534 -0.000009086 0.000040942 9 1 0.000241555 -0.000050357 -0.000033503 10 1 -0.000108564 0.000001064 0.000258480 11 6 -0.000205405 -0.000298524 0.000073738 12 1 0.000241291 0.000162454 0.000081462 13 1 -0.000129603 0.000078598 -0.000240024 14 1 0.000087870 0.000228000 0.000717378 15 1 0.000005572 -0.000179607 -0.000260080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717378 RMS 0.000285578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 9 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 5 6 7 8 9 DE= -6.93D-05 DEPred=-4.63D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 9.81D-02 DXNew= 2.0654D+00 2.9422D-01 Trust test= 1.50D+00 RLast= 9.81D-02 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00990 0.01764 0.02109 0.02304 Eigenvalues --- 0.03149 0.03256 0.03876 0.04174 0.04408 Eigenvalues --- 0.05217 0.05482 0.05607 0.05946 0.07262 Eigenvalues --- 0.07891 0.08436 0.08576 0.09601 0.12105 Eigenvalues --- 0.15002 0.15360 0.17946 0.19857 0.26003 Eigenvalues --- 0.29500 0.36934 0.46930 0.51720 0.54009 Eigenvalues --- 0.60017 0.62646 0.71040 0.84514 0.88798 Eigenvalues --- 0.99962 1.03165 1.06361 27.08769 RFO step: Lambda=-4.51325636D-05 EMin= 9.43896480D-04 Quartic linear search produced a step of 1.08052. TrRot= 0.000093 -0.000576 -0.001359 0.445705 0.000824 -0.446067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.93347 0.00021 -0.00268 -0.00247 -0.00546 -1.93893 Y1 0.97634 -0.00050 -0.00983 -0.00400 -0.01407 0.96226 Z1 -1.00328 0.00027 -0.01106 -0.00385 -0.01517 -1.01844 X2 -5.79784 0.00048 0.02235 0.00671 0.03002 -5.76782 Y2 2.58591 0.00060 0.02638 0.00808 0.03593 2.62183 Z2 -0.15465 0.00048 0.03873 0.00891 0.04964 -0.10501 X3 -0.33338 -0.00051 -0.01337 -0.00443 -0.01895 -0.35233 Y3 3.98730 -0.00019 -0.01212 -0.00379 -0.01763 3.96967 Z3 -3.57468 -0.00054 -0.01921 -0.00537 -0.02709 -3.60177 X4 -3.05494 -0.00050 -0.00177 -0.00238 -0.00380 -3.05874 Y4 -2.27111 -0.00001 -0.00207 -0.00171 -0.00274 -2.27385 Z4 1.45611 -0.00030 -0.00169 -0.00305 -0.00302 1.45308 X5 -5.34359 0.00012 0.00534 -0.00188 0.00294 -5.34065 Y5 -3.53183 -0.00001 -0.00849 -0.00184 -0.00866 -3.54049 Z5 0.91736 0.00001 -0.02202 -0.00171 -0.01986 0.89749 X6 1.84614 0.00012 -0.00129 0.00054 -0.00195 1.84420 Y6 -0.89278 0.00019 -0.00455 0.00121 -0.00505 -0.89783 Z6 -1.29577 -0.00059 -0.00903 0.00181 -0.00963 -1.30541 X7 3.99383 -0.00014 -0.02095 -0.00457 -0.02574 3.96809 Y7 0.59506 -0.00002 0.01225 0.00587 0.01586 0.61092 Z7 -0.76051 0.00002 0.02742 0.00427 0.02717 -0.73334 X8 2.05679 0.00010 0.00033 0.00049 0.00040 2.05719 Y8 -3.59310 -0.00001 -0.00414 0.00056 -0.00453 -3.59763 Z8 1.06941 0.00004 -0.00996 0.00420 -0.00736 1.06204 X9 3.50414 0.00024 -0.00671 0.00392 -0.00411 3.50003 Y9 -4.95763 -0.00005 -0.01011 0.00338 -0.00839 -4.96602 Z9 0.51856 -0.00003 -0.01495 0.00526 -0.01189 0.50667 X10 2.60053 -0.00011 0.01542 -0.00677 0.00987 2.61041 Y10 -2.75173 0.00000 -0.00130 -0.00259 -0.00439 -2.75612 Z10 2.87916 0.00026 -0.01493 0.00671 -0.01055 2.86861 X11 -0.56351 -0.00021 -0.00091 0.00107 -0.00055 -0.56406 Y11 -4.85622 -0.00030 -0.00044 -0.00051 -0.00087 -4.85708 Z11 1.27376 0.00007 0.00992 -0.00176 0.00894 1.28271 X12 -0.97622 0.00024 -0.01167 0.01209 -0.00194 -0.97816 Y12 -5.96069 0.00016 -0.01600 0.00643 -0.00994 -5.97063 Z12 -0.42709 0.00008 0.02014 -0.00380 0.01783 -0.40926 X13 -0.66377 -0.00013 0.00765 -0.00370 0.00402 -0.65975 Y13 -6.10904 0.00008 0.01184 -0.00408 0.00846 -6.10059 Z13 2.91269 -0.00024 0.02178 -0.00824 0.01484 2.92752 X14 2.42741 0.00009 0.03992 0.00780 0.04436 2.47177 Y14 -2.04197 0.00023 0.01817 -0.00011 0.01529 -2.02668 Z14 -3.64598 0.00072 -0.00998 0.00563 -0.00683 -3.65281 X15 -3.21782 0.00001 -0.03167 0.00007 -0.02911 -3.24693 Y15 -1.72738 -0.00018 0.00043 -0.00172 0.00075 -1.72663 Z15 4.07192 -0.00026 -0.00515 -0.00353 -0.00700 4.06491 Item Value Threshold Converged? Maximum Force 0.000717 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.049635 0.001800 NO RMS Displacement 0.017184 0.001200 NO Predicted change in Energy=-6.248305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.026039 0.509207 -0.538937 2 17 0 -3.052197 1.387414 -0.055572 3 17 0 -0.186445 2.100657 -1.905975 4 15 0 -1.618617 -1.203270 0.768938 5 1 0 -2.826151 -1.873549 0.474934 6 15 0 0.975908 -0.475113 -0.690791 7 1 0 2.099825 0.323283 -0.388068 8 6 0 1.088620 -1.903782 0.562010 9 1 0 1.852135 -2.627906 0.268119 10 1 0 1.381368 -1.458475 1.518003 11 6 0 -0.298488 -2.570258 0.678780 12 1 0 -0.517620 -3.159522 -0.216571 13 1 0 -0.349126 -3.228291 1.549178 14 1 0 1.308006 -1.072472 -1.932986 15 1 0 -1.718203 -0.913694 2.151059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.260576 0.000000 3 Cl 2.259739 3.485003 0.000000 4 P 2.234785 3.073534 4.485779 0.000000 5 H 3.153707 3.311558 5.332081 1.412038 0.000000 6 P 2.236010 4.483095 3.076089 3.064732 4.215471 7 H 3.135021 5.271267 3.269576 4.182803 5.462242 8 C 3.392106 5.325386 4.873629 2.804045 3.915856 9 H 4.333210 6.346656 5.589436 3.785040 4.743226 10 H 3.728054 5.498338 5.181610 3.102602 4.354711 11 C 3.390468 4.877023 5.339565 1.902505 2.629836 12 H 3.717793 5.208132 5.534731 2.451601 2.731524 13 H 4.334435 5.584492 6.353127 2.514178 3.020759 14 H 3.145290 5.346690 3.507543 3.985302 4.850883 15 H 3.120869 3.455989 5.281299 1.415638 2.226717 6 7 8 9 10 6 P 0.000000 7 H 1.411477 0.000000 8 C 1.903499 2.623929 0.000000 9 H 2.514319 3.033389 1.092559 0.000000 10 H 2.451565 2.706279 1.094497 1.775219 0.000000 11 C 2.808815 3.906745 1.543339 2.190239 2.182264 12 H 3.108306 4.360088 2.182448 2.476546 3.083580 13 H 3.788557 4.729055 2.189963 2.616701 2.475445 14 H 1.417806 2.227528 2.638980 2.749603 3.473285 15 H 3.940394 4.749170 3.373960 4.385351 3.210123 11 12 13 14 15 11 C 0.000000 12 H 1.094031 0.000000 13 H 1.092321 1.775103 0.000000 14 H 3.412552 3.261100 4.418044 0.000000 15 H 2.631996 3.477185 2.755720 5.085527 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547715 -0.001565 -0.035961 2 17 0 -1.979323 -1.744844 0.111287 3 17 0 -1.992855 1.735290 -0.072359 4 15 0 1.083608 -1.528956 -0.024579 5 1 0 1.035639 -2.555641 -0.992809 6 15 0 1.075248 1.535394 0.023096 7 1 0 0.983150 2.516531 1.033619 8 6 0 2.748103 0.693810 0.364566 9 1 0 3.579953 1.315737 0.025572 10 1 0 2.822314 0.575408 1.450106 11 6 0 2.760266 -0.683764 -0.331161 12 1 0 2.858725 -0.565692 -1.414337 13 1 0 3.586875 -1.300954 0.027945 14 1 0 1.296229 2.285364 -1.159649 15 1 0 1.267088 -2.221346 1.196471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370835 0.8342110 0.5109625 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 990.2940794771 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.05D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000526 0.000153 -0.000393 Ang= -0.08 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95621086 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000028964 -0.000117732 0.000218324 2 17 0.000659210 0.000425711 0.000628169 3 17 -0.000416415 -0.000335025 -0.000611752 4 15 -0.000643034 -0.000280231 -0.000790695 5 1 0.000112592 -0.000035870 0.000101267 6 15 0.000301927 0.000390029 -0.000131586 7 1 -0.000170021 -0.000071794 -0.000058854 8 6 0.000112193 -0.000015318 0.000193056 9 1 0.000069630 0.000072831 0.000014380 10 1 -0.000013331 0.000135359 0.000240961 11 6 0.000046496 0.000156450 0.000018319 12 1 -0.000104428 -0.000242278 -0.000504350 13 1 -0.000139104 -0.000099113 0.000135943 14 1 0.000031628 0.000107736 0.000619925 15 1 0.000181622 -0.000090754 -0.000073107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790695 RMS 0.000303728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 10 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 5 6 7 8 9 10 DE= -9.14D-05 DEPred=-6.25D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 2.0654D+00 3.4582D-01 Trust test= 1.46D+00 RLast= 1.15D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00993 0.01750 0.02108 0.02304 Eigenvalues --- 0.03119 0.03237 0.03872 0.04171 0.04406 Eigenvalues --- 0.05238 0.05480 0.05623 0.05937 0.07264 Eigenvalues --- 0.07889 0.08444 0.08573 0.09583 0.12105 Eigenvalues --- 0.14986 0.15350 0.17944 0.19856 0.25996 Eigenvalues --- 0.29500 0.36927 0.46921 0.51729 0.54006 Eigenvalues --- 0.60006 0.62563 0.71049 0.84512 0.88797 Eigenvalues --- 0.99972 1.03166 1.06362 27.09095 RFO step: Lambda=-8.80108563D-05 EMin= 4.11636198D-04 Quartic linear search produced a step of 1.68331. TrRot= 0.003296 -0.002561 -0.005022 0.135321 0.003703 -0.137450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.93893 -0.00003 -0.00920 -0.00820 -0.01603 -1.95496 Y1 0.96226 -0.00012 -0.02369 -0.01438 -0.03700 0.92526 Z1 -1.01844 0.00022 -0.02553 -0.02048 -0.04432 -1.06276 X2 -5.76782 0.00066 0.05053 0.03065 0.09041 -5.67740 Y2 2.62183 0.00043 0.06048 0.03011 0.10014 2.72198 Z2 -0.10501 0.00063 0.08355 0.05049 0.14850 0.04349 X3 -0.35233 -0.00042 -0.03189 -0.01157 -0.04528 -0.39760 Y3 3.96967 -0.00034 -0.02968 -0.01342 -0.04666 3.92301 Z3 -3.60177 -0.00061 -0.04561 -0.02141 -0.07255 -3.67432 X4 -3.05874 -0.00064 -0.00640 -0.00922 -0.01194 -3.07068 Y4 -2.27385 -0.00028 -0.00461 -0.01233 -0.01223 -2.28608 Z4 1.45308 -0.00079 -0.00509 -0.02087 -0.01855 1.43453 X5 -5.34065 0.00011 0.00495 -0.00024 0.00349 -5.33717 Y5 -3.54049 -0.00004 -0.01458 -0.02610 -0.03145 -3.57195 Z5 0.89749 0.00010 -0.03343 -0.03321 -0.05028 0.84721 X6 1.84420 0.00030 -0.00328 0.00221 -0.00454 1.83966 Y6 -0.89783 0.00039 -0.00850 0.00575 -0.00990 -0.90773 Z6 -1.30541 -0.00013 -0.01621 0.00257 -0.02496 -1.33037 X7 3.96809 -0.00017 -0.04333 -0.02672 -0.06772 3.90037 Y7 0.61092 -0.00007 0.02669 0.03018 0.04568 0.65660 Z7 -0.73334 -0.00006 0.04573 0.04527 0.07135 -0.66200 X8 2.05719 0.00011 0.00067 -0.00426 -0.00410 2.05310 Y8 -3.59763 -0.00002 -0.00762 0.00684 -0.00718 -3.60480 Z8 1.06204 0.00019 -0.01239 0.00459 -0.01854 1.04350 X9 3.50003 0.00007 -0.00692 -0.00197 -0.01437 3.48566 Y9 -4.96602 0.00007 -0.01413 0.01131 -0.01255 -4.97857 Z9 0.50667 0.00001 -0.02001 0.01209 -0.02323 0.48344 X10 2.61041 -0.00001 0.01662 -0.00817 0.01633 2.62674 Y10 -2.75612 0.00014 -0.00739 0.01318 -0.00092 -2.75703 Z10 2.86861 0.00024 -0.01775 0.00064 -0.03037 2.83824 X11 -0.56406 0.00005 -0.00093 0.00149 -0.00171 -0.56577 Y11 -4.85708 0.00016 -0.00146 -0.00416 -0.00631 -4.86340 Z11 1.28271 0.00002 0.01506 0.00217 0.01672 1.29943 X12 -0.97816 -0.00010 -0.00327 -0.00010 -0.01422 -0.99238 Y12 -5.97063 -0.00024 -0.01674 -0.02946 -0.04684 -6.01747 Z12 -0.40926 -0.00050 0.03001 0.01088 0.04253 -0.36673 X13 -0.65975 -0.00014 0.00677 0.00424 0.01230 -0.64745 Y13 -6.10059 -0.00010 0.01424 0.01368 0.02823 -6.07235 Z13 2.92752 0.00014 0.02497 0.02208 0.04747 2.97499 X14 2.47177 0.00003 0.07468 0.06115 0.12147 2.59325 Y14 -2.02668 0.00011 0.02573 0.02172 0.03751 -1.98916 Z14 -3.65281 0.00062 -0.01150 0.00818 -0.01687 -3.66969 X15 -3.24693 0.00018 -0.04901 -0.02953 -0.06411 -3.31104 Y15 -1.72663 -0.00009 0.00126 -0.00834 -0.00054 -1.72717 Z15 4.06491 -0.00007 -0.01179 -0.02313 -0.02689 4.03802 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.148500 0.001800 NO RMS Displacement 0.047498 0.001200 NO Predicted change in Energy=-1.922046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.034521 0.489627 -0.562388 2 17 0 -3.004353 1.440407 0.023011 3 17 0 -0.210403 2.075965 -1.944369 4 15 0 -1.624936 -1.209741 0.759122 5 1 0 -2.824307 -1.890194 0.448327 6 15 0 0.973505 -0.480351 -0.704000 7 1 0 2.063989 0.347459 -0.350313 8 6 0 1.086452 -1.907580 0.552198 9 1 0 1.844531 -2.634546 0.255826 10 1 0 1.390012 -1.458960 1.501931 11 6 0 -0.299392 -2.573600 0.687630 12 1 0 -0.525145 -3.184307 -0.194067 13 1 0 -0.342616 -3.213350 1.574298 14 1 0 1.372286 -1.052620 -1.941915 15 1 0 -1.752127 -0.913981 2.136829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.264269 0.000000 3 Cl 2.259537 3.475726 0.000000 4 P 2.232225 3.077001 4.483930 0.000000 5 H 3.144586 3.362471 5.318636 1.413542 0.000000 6 P 2.234519 4.476741 3.078133 3.069956 4.211756 7 H 3.109011 5.198268 3.271331 4.154983 5.435103 8 C 3.389311 5.312602 4.876814 2.807386 3.912176 9 H 4.326531 6.338070 5.590396 3.784254 4.731719 10 H 3.733197 5.468453 5.189798 3.115090 4.365378 11 C 3.389147 4.885774 5.343574 1.903231 2.626691 12 H 3.727320 5.251817 5.552755 2.452962 2.715427 13 H 4.330842 5.581110 6.354160 2.514618 3.029413 14 H 3.174010 5.406578 3.506131 4.037776 4.901651 15 H 3.125836 3.402857 5.288938 1.414824 2.225669 6 7 8 9 10 6 P 0.000000 7 H 1.414044 0.000000 8 C 1.904672 2.618264 0.000000 9 H 2.514063 3.050889 1.091330 0.000000 10 H 2.448936 2.673612 1.093344 1.772391 0.000000 11 C 2.817551 3.898138 1.543530 2.187824 2.181649 12 H 3.133268 4.381940 2.187279 2.473864 3.085621 13 H 3.793692 4.709059 2.189054 2.618586 2.466804 14 H 1.420898 2.229769 2.652030 2.748741 3.467781 15 H 3.960734 4.726505 3.399386 4.408454 3.251636 11 12 13 14 15 11 C 0.000000 12 H 1.096046 0.000000 13 H 1.094225 1.777998 0.000000 14 H 3.467333 3.346537 4.469161 0.000000 15 H 2.639120 3.477491 2.755043 5.139780 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.543549 -0.003420 -0.067360 2 17 0 -1.971997 -1.744583 0.166741 3 17 0 -2.003030 1.721342 -0.092239 4 15 0 1.088616 -1.526197 -0.063229 5 1 0 1.057483 -2.516969 -1.070950 6 15 0 1.066292 1.541387 0.055352 7 1 0 0.941989 2.450745 1.131054 8 6 0 2.740580 0.697745 0.391214 9 1 0 3.571169 1.326974 0.066878 10 1 0 2.808084 0.567173 1.474633 11 6 0 2.769433 -0.671372 -0.320947 12 1 0 2.894120 -0.544558 -1.402469 13 1 0 3.589538 -1.291513 0.053460 14 1 0 1.299609 2.378698 -1.068670 15 1 0 1.249142 -2.265769 1.132176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2377140 0.8324786 0.5117059 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 990.1289383313 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.05D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001377 0.000553 -0.002031 Ang= -0.29 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95642143 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001054989 0.001133504 0.000360066 2 17 0.001705786 -0.000304829 0.000592907 3 17 -0.000319073 -0.000651273 -0.000778050 4 15 -0.001269487 -0.001089249 -0.001462453 5 1 0.000304656 0.000198442 0.000396113 6 15 0.001422971 0.000604697 -0.000385043 7 1 -0.000937474 -0.000742524 -0.000475200 8 6 -0.000279601 0.000035460 -0.000311545 9 1 0.000723481 -0.000411636 -0.000252890 10 1 0.000003604 0.000365576 0.000957728 11 6 -0.000629666 -0.000826641 0.000207735 12 1 0.000502031 0.000633142 0.000511272 13 1 -0.000217243 0.000470211 -0.000926826 14 1 -0.000468028 0.000549051 0.001632405 15 1 0.000513031 0.000036069 -0.000066219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705786 RMS 0.000745902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 11 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 8 10 11 DE= -2.11D-04 DEPred=-1.92D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 2.0654D+00 9.5588D-01 Trust test= 1.10D+00 RLast= 3.19D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00993 0.01751 0.02108 0.02306 Eigenvalues --- 0.03115 0.03245 0.03870 0.04165 0.04406 Eigenvalues --- 0.05252 0.05482 0.05642 0.05940 0.07269 Eigenvalues --- 0.07882 0.08441 0.08577 0.09568 0.12109 Eigenvalues --- 0.14976 0.15343 0.17938 0.19850 0.25977 Eigenvalues --- 0.29484 0.36902 0.46925 0.51754 0.54039 Eigenvalues --- 0.59988 0.62442 0.71073 0.84510 0.88801 Eigenvalues --- 0.99991 1.03171 1.06362 27.09648 RFO step: Lambda=-1.90483478D-04 EMin= 9.33957927D-04 Quartic linear search produced a step of 0.58207. TrRot= 0.001184 -0.002512 -0.003870 0.547220 0.002040 -0.548203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.95496 -0.00105 -0.00933 -0.00931 -0.01849 -1.97345 Y1 0.92526 0.00113 -0.02154 -0.00781 -0.03109 0.89417 Z1 -1.06276 0.00036 -0.02580 -0.01279 -0.03997 -1.10273 X2 -5.67740 0.00171 0.05263 0.02470 0.08154 -5.59587 Y2 2.72198 -0.00030 0.05829 0.01259 0.07404 2.79602 Z2 0.04349 0.00059 0.08644 0.02699 0.11634 0.15982 X3 -0.39760 -0.00032 -0.02635 -0.00606 -0.03392 -0.43152 Y3 3.92301 -0.00065 -0.02716 -0.01264 -0.04585 3.87715 Z3 -3.67432 -0.00078 -0.04223 -0.01673 -0.06620 -3.74052 X4 -3.07068 -0.00127 -0.00695 -0.00883 -0.01439 -3.08507 Y4 -2.28608 -0.00109 -0.00712 -0.00588 -0.01097 -2.29705 Z4 1.43453 -0.00146 -0.01080 -0.01072 -0.01757 1.41697 X5 -5.33717 0.00030 0.00203 -0.00444 -0.00334 -5.34051 Y5 -3.57195 0.00020 -0.01831 -0.01056 -0.02527 -3.59722 Z5 0.84721 0.00040 -0.02927 -0.01115 -0.03117 0.81605 X6 1.83966 0.00142 -0.00264 -0.00054 -0.00522 1.83443 Y6 -0.90773 0.00060 -0.00576 0.00669 -0.00480 -0.91254 Z6 -1.33037 -0.00039 -0.01453 0.00968 -0.01094 -1.34131 X7 3.90037 -0.00094 -0.03942 -0.02401 -0.06260 3.83778 Y7 0.65660 -0.00074 0.02659 0.02000 0.03967 0.69628 Z7 -0.66200 -0.00048 0.04153 0.02285 0.05308 -0.60891 X8 2.05310 -0.00028 -0.00238 0.00246 -0.00048 2.05262 Y8 -3.60480 0.00004 -0.00418 0.00027 -0.00733 -3.61214 Z8 1.04350 -0.00031 -0.01079 0.00577 -0.00864 1.03487 X9 3.48566 0.00072 -0.00836 0.00293 -0.00835 3.47731 Y9 -4.97857 -0.00041 -0.00730 -0.00185 -0.01460 -4.99317 Z9 0.48344 -0.00025 -0.01352 -0.00879 -0.02694 0.45650 X10 2.62674 0.00000 0.00951 0.00983 0.02274 2.64948 Y10 -2.75703 0.00037 -0.00053 -0.00743 -0.01007 -2.76711 Z10 2.83824 0.00096 -0.01768 0.01215 -0.01107 2.82716 X11 -0.56577 -0.00063 -0.00099 0.00023 -0.00208 -0.56785 Y11 -4.86340 -0.00083 -0.00368 0.00218 -0.00205 -4.86545 Z11 1.29943 0.00021 0.00973 0.00092 0.01294 1.31237 X12 -0.99238 0.00050 -0.00828 0.01638 0.00277 -0.98961 Y12 -6.01747 0.00063 -0.02726 0.01002 -0.01914 -6.03661 Z12 -0.36673 0.00051 0.02475 0.00232 0.03133 -0.33540 X13 -0.64745 -0.00022 0.00716 -0.00641 0.00120 -0.64625 Y13 -6.07235 0.00047 0.01643 0.00068 0.01843 -6.05392 Z13 2.97499 -0.00093 0.02763 -0.00934 0.02198 2.99697 X14 2.59325 -0.00047 0.07070 0.02032 0.08392 2.67716 Y14 -1.98916 0.00055 0.02184 0.02026 0.03306 -1.95611 Z14 -3.66969 0.00163 -0.00982 0.01889 0.00260 -3.66709 X15 -3.31104 0.00051 -0.03731 -0.01246 -0.04329 -3.35433 Y15 -1.72717 0.00004 -0.00031 0.00125 0.00598 -1.72119 Z15 4.03802 -0.00007 -0.01565 -0.01391 -0.02576 4.01226 Item Value Threshold Converged? Maximum Force 0.001706 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.116336 0.001800 NO RMS Displacement 0.037086 0.001200 NO Predicted change in Energy=-1.365589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.044304 0.473174 -0.583541 2 17 0 -2.961205 1.479589 0.084574 3 17 0 -0.228352 2.051700 -1.979400 4 15 0 -1.632550 -1.215547 0.749826 5 1 0 -2.826076 -1.903567 0.431832 6 15 0 0.970741 -0.482893 -0.709792 7 1 0 2.030864 0.368454 -0.322223 8 6 0 1.086198 -1.911460 0.547628 9 1 0 1.840113 -2.642272 0.241569 10 1 0 1.402045 -1.464289 1.496071 11 6 0 -0.300492 -2.574685 0.694475 12 1 0 -0.523680 -3.194435 -0.177486 13 1 0 -0.341979 -3.203599 1.585929 14 1 0 1.416693 -1.035127 -1.940540 15 1 0 -1.775037 -0.910814 2.123199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.265779 0.000000 3 Cl 2.259634 3.472144 0.000000 4 P 2.230623 3.077603 4.482784 0.000000 5 H 3.139202 3.403615 5.310965 1.413859 0.000000 6 P 2.233923 4.465708 3.077969 3.073172 4.211584 7 H 3.088027 5.130385 3.268580 4.132668 5.414845 8 C 3.391912 5.300481 4.880631 2.813675 3.913995 9 H 4.325121 6.329852 5.589689 3.788569 4.728129 10 H 3.750090 5.449467 5.205697 3.134888 4.382074 11 C 3.387629 4.887587 5.343992 1.903864 2.626396 12 H 3.726565 5.277945 5.554822 2.450612 2.708992 13 H 4.326491 5.571953 6.351587 2.513363 3.031956 14 H 3.189503 5.439749 3.498026 4.070442 4.937957 15 H 3.126633 3.358126 5.291507 1.413973 2.225075 6 7 8 9 10 6 P 0.000000 7 H 1.413811 0.000000 8 C 1.906630 2.616685 0.000000 9 H 2.514719 3.068992 1.093684 0.000000 10 H 2.452548 2.657170 1.095110 1.775760 0.000000 11 C 2.821983 3.889853 1.544131 2.189036 2.184987 12 H 3.141512 4.386435 2.182549 2.463332 3.082631 13 H 3.794181 4.693718 2.188009 2.623722 2.464730 14 H 1.420766 2.228496 2.658602 2.742954 3.463335 15 H 3.968406 4.701223 3.416194 4.428068 3.285343 11 12 13 14 15 11 C 0.000000 12 H 1.092803 0.000000 13 H 1.091762 1.772775 0.000000 14 H 3.501751 3.396471 4.497908 0.000000 15 H 2.642727 3.474762 2.756660 5.168807 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.542004 -0.006279 -0.093905 2 17 0 -1.959863 -1.746476 0.214548 3 17 0 -2.011664 1.710048 -0.110328 4 15 0 1.093824 -1.522768 -0.096241 5 1 0 1.078020 -2.487758 -1.129459 6 15 0 1.055641 1.544807 0.085184 7 1 0 0.901508 2.395310 1.204000 8 6 0 2.735551 0.704801 0.413109 9 1 0 3.562394 1.344938 0.092640 10 1 0 2.805477 0.565121 1.497021 11 6 0 2.775281 -0.656782 -0.314114 12 1 0 2.915396 -0.514029 -1.388454 13 1 0 3.590293 -1.278453 0.061684 14 1 0 1.293768 2.443489 -0.989173 15 1 0 1.238271 -2.292228 1.081208 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368514 0.8315800 0.5127901 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 990.1068246377 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.05D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001050 0.000306 -0.002279 Ang= -0.29 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95659120 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001475750 0.001970550 0.001166670 2 17 0.002215531 -0.000720056 0.000174279 3 17 -0.000347350 -0.000854163 -0.000914043 4 15 -0.000861286 -0.001299789 -0.001833571 5 1 0.000233254 0.000093995 0.000541512 6 15 0.001149634 0.000677461 -0.000045904 7 1 -0.000741343 -0.000852063 -0.000573625 8 6 0.000870259 0.000088244 0.000182128 9 1 -0.000332422 0.000552756 0.000389575 10 1 -0.000444751 -0.000146374 -0.000138247 11 6 -0.000146528 0.000895445 0.000138174 12 1 -0.000164071 -0.000575879 -0.001170577 13 1 -0.000227723 -0.000336219 0.000491882 14 1 -0.000381742 0.000439313 0.001538807 15 1 0.000654288 0.000066780 0.000052940 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215531 RMS 0.000840989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 12 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 10 11 12 DE= -1.70D-04 DEPred=-1.37D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 2.0654D+00 7.4635D-01 Trust test= 1.24D+00 RLast= 2.49D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00998 0.01767 0.02107 0.02308 Eigenvalues --- 0.03112 0.03244 0.03864 0.04155 0.04405 Eigenvalues --- 0.05259 0.05483 0.05654 0.05942 0.07271 Eigenvalues --- 0.07877 0.08427 0.08576 0.09546 0.12108 Eigenvalues --- 0.14945 0.15337 0.17940 0.19844 0.25953 Eigenvalues --- 0.29470 0.36875 0.46933 0.51762 0.54046 Eigenvalues --- 0.59960 0.62308 0.71083 0.84507 0.88794 Eigenvalues --- 1.00014 1.03174 1.06362 27.09885 RFO step: Lambda=-2.55965406D-04 EMin= 1.09288560D-03 Quartic linear search produced a step of 0.75992. TrRot= 0.005137 -0.002420 -0.005436 0.015374 0.003583 -0.017875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.97345 -0.00148 -0.01405 -0.01240 -0.02328 -1.99673 Y1 0.89417 0.00197 -0.02363 -0.01239 -0.03350 0.86067 Z1 -1.10273 0.00117 -0.03038 -0.02076 -0.04946 -1.15219 X2 -5.59587 0.00222 0.06196 0.04807 0.12349 -5.47238 Y2 2.79602 -0.00072 0.05627 0.02876 0.09633 2.89235 Z2 0.15982 0.00017 0.08841 0.04787 0.15030 0.31013 X3 -0.43152 -0.00035 -0.02578 -0.01306 -0.03777 -0.46929 Y3 3.87715 -0.00085 -0.03485 -0.01266 -0.04897 3.82818 Z3 -3.74052 -0.00091 -0.05031 -0.01982 -0.07409 -3.81462 X4 -3.08507 -0.00086 -0.01093 -0.00802 -0.01465 -3.09972 Y4 -2.29705 -0.00130 -0.00834 -0.01749 -0.02040 -2.31745 Z4 1.41697 -0.00183 -0.01335 -0.02447 -0.03200 1.38496 X5 -5.34051 0.00023 -0.00254 -0.00293 -0.00662 -5.34713 Y5 -3.59722 0.00009 -0.01920 -0.03172 -0.03993 -3.63715 Z5 0.81605 0.00054 -0.02369 -0.01695 -0.02669 0.78935 X6 1.83443 0.00115 -0.00397 -0.00179 -0.00773 1.82671 Y6 -0.91254 0.00068 -0.00365 0.00967 -0.00104 -0.91358 Z6 -1.34131 -0.00005 -0.00832 0.00317 -0.01707 -1.35838 X7 3.83778 -0.00074 -0.04757 -0.03350 -0.07598 3.76179 Y7 0.69628 -0.00085 0.03015 0.03064 0.04894 0.74522 Z7 -0.60891 -0.00057 0.04034 0.03685 0.05825 -0.55066 X8 2.05262 0.00087 -0.00036 -0.00911 -0.00967 2.04294 Y8 -3.61214 0.00009 -0.00557 0.01109 -0.00194 -3.61408 Z8 1.03487 0.00018 -0.00656 0.00452 -0.01457 1.02029 X9 3.47731 -0.00033 -0.00635 0.00007 -0.01195 3.46536 Y9 -4.99317 0.00055 -0.01109 0.02555 0.00340 -4.98977 Z9 0.45650 0.00039 -0.02047 0.03066 -0.00737 0.44913 X10 2.64948 -0.00044 0.01728 -0.03820 -0.01261 2.63687 Y10 -2.76711 -0.00015 -0.00765 0.01567 -0.00082 -2.76792 Z10 2.82716 -0.00014 -0.00842 -0.00041 -0.02352 2.80364 X11 -0.56785 -0.00015 -0.00158 0.00097 -0.00293 -0.57078 Y11 -4.86545 0.00090 -0.00156 -0.00899 -0.01146 -4.87691 Z11 1.31237 0.00014 0.00983 -0.00267 0.00407 1.31644 X12 -0.98961 -0.00016 0.00210 0.00353 -0.00556 -0.99517 Y12 -6.03661 -0.00058 -0.01454 -0.04568 -0.06018 -6.09679 Z12 -0.33540 -0.00117 0.02381 0.00649 0.02878 -0.30662 X13 -0.64625 -0.00023 0.00091 0.00432 0.00620 -0.64004 Y13 -6.05392 -0.00034 0.01400 0.01443 0.02780 -6.02613 Z13 2.99697 0.00049 0.01670 0.02801 0.04194 3.03891 X14 2.67716 -0.00038 0.06377 0.05485 0.10589 2.78305 Y14 -1.95611 0.00044 0.02512 0.02504 0.04055 -1.91555 Z14 -3.66709 0.00154 0.00198 0.01518 0.00185 -3.66524 X15 -3.35433 0.00065 -0.03290 -0.00897 -0.02681 -3.38115 Y15 -1.72119 0.00007 0.00455 -0.00963 0.00122 -1.71997 Z15 4.01226 0.00005 -0.01957 -0.02765 -0.04041 3.97185 Item Value Threshold Converged? Maximum Force 0.002216 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.150305 0.001800 NO RMS Displacement 0.047168 0.001200 NO Predicted change in Energy=-1.000297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.056625 0.455449 -0.609714 2 17 0 -2.895856 1.530566 0.164112 3 17 0 -0.248339 2.025786 -2.018610 4 15 0 -1.640303 -1.226342 0.732892 5 1 0 -2.829581 -1.924694 0.417708 6 15 0 0.966651 -0.483446 -0.718824 7 1 0 1.990655 0.394351 -0.291398 8 6 0 1.081079 -1.912488 0.539916 9 1 0 1.833790 -2.640475 0.237668 10 1 0 1.395370 -1.464721 1.483625 11 6 0 -0.302044 -2.580748 0.696628 12 1 0 -0.526623 -3.226281 -0.162256 13 1 0 -0.338696 -3.188889 1.608120 14 1 0 1.472725 -1.013667 -1.939561 15 1 0 -1.789226 -0.910171 2.101814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.266596 0.000000 3 Cl 2.259264 3.466823 0.000000 4 P 2.229729 3.082283 4.481592 0.000000 5 H 3.140709 3.465188 5.310815 1.414715 0.000000 6 P 2.233176 4.444635 3.076019 3.074993 4.216667 7 H 3.064469 5.037506 3.264649 4.106053 5.395876 8 C 3.390952 5.273696 4.880924 2.813175 3.912589 9 H 4.319409 6.306548 5.585700 3.783429 4.721418 10 H 3.752519 5.396989 5.210669 3.136198 4.381549 11 C 3.390341 4.890229 5.347482 1.904381 2.626147 12 H 3.746499 5.324226 5.577428 2.457911 2.708155 13 H 4.326131 5.558550 6.352493 2.512328 3.036409 14 H 3.213161 5.475680 3.493793 4.108306 4.989642 15 H 3.123140 3.307041 5.288863 1.412831 2.224368 6 7 8 9 10 6 P 0.000000 7 H 1.414851 0.000000 8 C 1.907795 2.615324 0.000000 9 H 2.513878 3.084588 1.089904 0.000000 10 H 2.448975 2.638412 1.090807 1.768337 0.000000 11 C 2.830507 3.883797 1.544072 2.185406 2.178553 12 H 3.172189 4.411614 2.191758 2.464682 3.083192 13 H 3.799740 4.676928 2.187697 2.626517 2.448518 14 H 1.423884 2.228723 2.666285 2.741751 3.453641 15 H 3.966478 4.660122 3.418014 4.426651 3.291100 11 12 13 14 15 11 C 0.000000 12 H 1.097648 0.000000 13 H 1.096356 1.780715 0.000000 14 H 3.543310 3.471580 4.538599 0.000000 15 H 2.641418 3.476284 2.745966 5.194589 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.541225 -0.012985 -0.128260 2 17 0 -1.932777 -1.755684 0.276758 3 17 0 -2.031183 1.685328 -0.133877 4 15 0 1.111239 -1.509951 -0.140442 5 1 0 1.125533 -2.451178 -1.196523 6 15 0 1.031252 1.552724 0.122630 7 1 0 0.835635 2.329387 1.288963 8 6 0 2.718941 0.723295 0.444245 9 1 0 3.538885 1.377520 0.148317 10 1 0 2.780065 0.561202 1.521208 11 6 0 2.788813 -0.624074 -0.306670 12 1 0 2.960715 -0.468066 -1.379489 13 1 0 3.599309 -1.247624 0.088650 14 1 0 1.275099 2.526614 -0.887083 15 1 0 1.242481 -2.305142 1.019963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2363534 0.8301061 0.5149043 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 990.2169284560 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.04D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.001242 0.000624 -0.005519 Ang= -0.65 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95667383 A.U. after 16 cycles NFock= 16 Conv=0.78D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.001781555 0.002979584 0.002436484 2 17 0.002603065 -0.001351791 -0.000652964 3 17 -0.000426027 -0.000936926 -0.001116103 4 15 -0.001051714 -0.001846329 -0.002315556 5 1 0.000191585 0.000301083 0.000637751 6 15 0.001464328 0.000184143 -0.001108340 7 1 -0.000833230 -0.001331290 -0.000732515 8 6 -0.001020870 0.000327173 -0.001193409 9 1 0.001394924 -0.001028024 -0.000516887 10 1 0.000435172 0.001108212 0.002287706 11 6 -0.001419202 -0.001802395 0.000391082 12 1 0.000844243 0.001535679 0.001289978 13 1 -0.000233564 0.000914821 -0.002181226 14 1 -0.000850505 0.000846579 0.002432443 15 1 0.000683348 0.000099483 0.000341555 ------------------------------------------------------------------- Cartesian Forces: Max 0.002979584 RMS 0.001353090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 13 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 12 13 DE= -8.26D-05 DEPred=-1.00D-04 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 2.0654D+00 9.4924D-01 Trust test= 8.26D-01 RLast= 3.16D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.01000 0.01768 0.02108 0.02328 Eigenvalues --- 0.03111 0.03247 0.03856 0.04149 0.04405 Eigenvalues --- 0.05265 0.05483 0.05663 0.05944 0.07277 Eigenvalues --- 0.07867 0.08403 0.08580 0.09517 0.12106 Eigenvalues --- 0.14906 0.15329 0.17937 0.19837 0.25921 Eigenvalues --- 0.29440 0.36834 0.46954 0.51762 0.54062 Eigenvalues --- 0.59924 0.62266 0.71088 0.84504 0.88796 Eigenvalues --- 1.00026 1.03179 1.06363 27.09989 RFO step: Lambda=-1.54503365D-04 EMin= 2.27910222D-03 Quartic linear search produced a step of -0.28927. TrRot= 0.000581 -0.001696 -0.002879 0.857364 0.001155 -0.857898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.99673 -0.00178 0.00673 -0.00856 -0.00164 -1.99837 Y1 0.86067 0.00298 0.00969 -0.00375 0.00431 0.86499 Z1 -1.15219 0.00244 0.01431 -0.00588 0.00630 -1.14589 X2 -5.47238 0.00260 -0.03572 0.02220 -0.01119 -5.48357 Y2 2.89235 -0.00135 -0.02787 0.00526 -0.02113 2.87122 Z2 0.31013 -0.00065 -0.04348 0.00915 -0.03557 0.27455 X3 -0.46929 -0.00043 0.01093 -0.00452 0.00616 -0.46313 Y3 3.82818 -0.00094 0.01417 -0.00898 0.00042 3.82860 Z3 -3.81462 -0.00112 0.02143 -0.00930 0.00626 -3.80836 X4 -3.09972 -0.00105 0.00424 -0.00532 -0.00068 -3.10041 Y4 -2.31745 -0.00185 0.00590 -0.00481 0.00227 -2.31518 Z4 1.38496 -0.00232 0.00926 -0.00423 0.00652 1.39148 X5 -5.34713 0.00019 0.00192 -0.00480 -0.00364 -5.35077 Y5 -3.63715 0.00030 0.01155 -0.00850 0.00492 -3.63223 Z5 0.78935 0.00064 0.00772 0.00468 0.01674 0.80609 X6 1.82671 0.00146 0.00224 -0.00241 -0.00110 1.82561 Y6 -0.91358 0.00018 0.00030 0.00594 0.00240 -0.91118 Z6 -1.35838 -0.00111 0.00494 0.00815 0.00963 -1.34875 X7 3.76179 -0.00083 0.02198 -0.01522 0.00732 3.76911 Y7 0.74522 -0.00133 -0.01416 0.01003 -0.00833 0.73689 Z7 -0.55066 -0.00073 -0.01685 0.01259 -0.01063 -0.56130 X8 2.04294 -0.00102 0.00280 0.00078 0.00301 2.04595 Y8 -3.61408 0.00033 0.00056 0.00202 0.00069 -3.61339 Z8 1.02029 -0.00119 0.00422 0.00425 0.00720 1.02749 X9 3.46536 0.00139 0.00346 0.00174 0.00345 3.46881 Y9 -4.98977 -0.00103 -0.00098 0.00020 -0.00394 -4.99372 Z9 0.44913 -0.00052 0.00213 -0.00711 -0.00611 0.44301 X10 2.63687 0.00044 0.00365 0.00716 0.01204 2.64891 Y10 -2.76792 0.00111 0.00024 -0.00213 -0.00254 -2.77047 Z10 2.80364 0.00229 0.00680 0.01072 0.01506 2.81871 X11 -0.57078 -0.00142 0.00085 -0.00125 -0.00143 -0.57221 Y11 -4.87691 -0.00180 0.00331 0.00188 0.00495 -4.87195 Z11 1.31644 0.00039 -0.00118 -0.00286 -0.00223 1.31421 X12 -0.99517 0.00084 0.00161 0.00930 0.00801 -0.98717 Y12 -6.09679 0.00154 0.01741 0.01314 0.02910 -6.06769 Z12 -0.30662 0.00129 -0.00833 -0.00518 -0.01034 -0.31696 X13 -0.64004 -0.00023 -0.00179 -0.00589 -0.00805 -0.64810 Y13 -6.02613 0.00091 -0.00804 -0.00394 -0.01070 -6.03683 Z13 3.03891 -0.00218 -0.01213 -0.01520 -0.02444 3.01446 X14 2.78305 -0.00085 -0.03063 0.00929 -0.02454 2.75851 Y14 -1.91555 0.00085 -0.01173 0.01345 -0.00464 -1.92019 Z14 -3.66524 0.00243 -0.00054 0.01722 0.01340 -3.65184 X15 -3.38115 0.00068 0.00776 0.00187 0.01230 -3.36885 Y15 -1.71997 0.00010 -0.00035 -0.00100 0.00223 -1.71775 Z15 3.97185 0.00034 0.01169 -0.00463 0.00823 3.98008 Item Value Threshold Converged? Maximum Force 0.002980 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.035572 0.001800 NO RMS Displacement 0.011580 0.001200 NO Predicted change in Energy=-1.150219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.057494 0.457731 -0.606379 2 17 0 -2.901780 1.519386 0.145288 3 17 0 -0.245080 2.026006 -2.015298 4 15 0 -1.640665 -1.225143 0.736341 5 1 0 -2.831507 -1.922093 0.426564 6 15 0 0.966071 -0.482177 -0.713730 7 1 0 1.994526 0.389944 -0.297025 8 6 0 1.082671 -1.912123 0.543725 9 1 0 1.835613 -2.642562 0.234433 10 1 0 1.401742 -1.466068 1.491595 11 6 0 -0.302803 -2.578126 0.695449 12 1 0 -0.522386 -3.210883 -0.167725 13 1 0 -0.342957 -3.194551 1.595186 14 1 0 1.459742 -1.016120 -1.932472 15 1 0 -1.782717 -0.908992 2.106170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.256879 0.000000 3 Cl 2.259327 3.461625 0.000000 4 P 2.230482 3.077693 4.482092 0.000000 5 H 3.142874 3.453669 5.314112 1.414145 0.000000 6 P 2.233779 4.438968 3.074402 3.074049 4.218440 7 H 3.068407 5.044313 3.262667 4.109862 5.399972 8 C 3.394002 5.273505 4.880613 2.815244 3.915944 9 H 4.323060 6.306556 5.584452 3.787545 4.726310 10 H 3.761693 5.407936 5.215832 3.143992 4.388923 11 C 3.388325 4.883335 5.343175 1.903184 2.626219 12 H 3.733295 5.304238 5.560165 2.451744 2.710388 13 H 4.323958 5.556166 6.348181 2.510026 3.029473 14 H 3.204252 5.456074 3.488238 4.096190 4.980025 15 H 3.122788 3.315778 5.288199 1.412998 2.224278 6 7 8 9 10 6 P 0.000000 7 H 1.411367 0.000000 8 C 1.907757 2.614929 0.000000 9 H 2.514434 3.082822 1.093675 0.000000 10 H 2.453835 2.644870 1.095092 1.775623 0.000000 11 C 2.826453 3.882289 1.544706 2.188495 2.185404 12 H 3.155863 4.395171 2.183838 2.458634 3.082205 13 H 3.794948 4.678985 2.186918 2.627263 2.458121 14 H 1.419203 2.222093 2.660179 2.735337 3.453990 15 H 3.961041 4.661561 3.414374 4.427299 3.290716 11 12 13 14 15 11 C 0.000000 12 H 1.092551 0.000000 13 H 1.091384 1.772094 0.000000 14 H 3.528795 3.443856 4.521024 0.000000 15 H 2.639373 3.472425 2.749144 5.180313 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.542846 -0.015430 -0.122719 2 17 0 -1.930275 -1.752144 0.267630 3 17 0 -2.030533 1.684944 -0.131399 4 15 0 1.111730 -1.511199 -0.132807 5 1 0 1.123963 -2.460938 -1.180497 6 15 0 1.030807 1.551509 0.118282 7 1 0 0.840636 2.341486 1.272288 8 6 0 2.721060 0.726908 0.438620 9 1 0 3.539612 1.383834 0.131136 10 1 0 2.789813 0.571035 1.520379 11 6 0 2.785354 -0.622602 -0.310250 12 1 0 2.944084 -0.462476 -1.379284 13 1 0 3.598938 -1.242074 0.071134 14 1 0 1.270322 2.509107 -0.901411 15 1 0 1.249526 -2.295995 1.034100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2390670 0.8313215 0.5153771 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 990.9648091902 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.05D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000432 -0.000255 -0.000102 Ang= 0.06 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95678552 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000490324 0.001775128 0.001913808 2 17 0.001040687 -0.000218687 0.000026892 3 17 -0.000395209 -0.000813613 -0.001155196 4 15 -0.000614557 -0.001338569 -0.002090553 5 1 0.000101411 0.000149156 0.000520658 6 15 0.000160869 0.000084149 -0.000090402 7 1 0.000084073 -0.000342706 -0.000217644 8 6 0.000876532 0.000193255 0.000247981 9 1 -0.000298397 0.000555870 0.000471517 10 1 -0.000515638 -0.000180231 -0.000160704 11 6 -0.000065707 0.001045413 0.000033936 12 1 -0.000126486 -0.000556904 -0.001318192 13 1 -0.000218895 -0.000595980 0.000673644 14 1 -0.000159152 0.000132780 0.000823666 15 1 0.000620793 0.000110939 0.000320590 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090553 RMS 0.000737073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 14 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 12 13 14 DE= -1.12D-04 DEPred=-1.15D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 2.0654D+00 2.3303D-01 Trust test= 9.71D-01 RLast= 7.77D-02 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00981 0.01762 0.02094 0.02623 Eigenvalues --- 0.03077 0.03211 0.03836 0.04149 0.04412 Eigenvalues --- 0.05215 0.05476 0.05670 0.05924 0.07311 Eigenvalues --- 0.07866 0.08394 0.08602 0.09349 0.12100 Eigenvalues --- 0.14772 0.15332 0.18019 0.19832 0.25906 Eigenvalues --- 0.29394 0.36839 0.46983 0.51763 0.54022 Eigenvalues --- 0.59829 0.62321 0.71092 0.84503 0.88854 Eigenvalues --- 1.00055 1.03177 1.06361 27.09687 RFO step: Lambda=-8.35389606D-05 EMin= 1.50440183D-03 Quartic linear search produced a step of 0.04112. TrRot= -0.000618 0.000415 -0.000308 -3.024680 0.000691 3.024994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.99837 -0.00049 -0.00007 -0.00125 -0.00143 -1.99980 Y1 0.86499 0.00178 0.00018 0.00299 0.00305 0.86803 Z1 -1.14589 0.00191 0.00026 0.00316 0.00181 -1.14408 X2 -5.48357 0.00104 -0.00046 -0.00326 -0.00542 -5.48899 Y2 2.87122 -0.00022 -0.00087 -0.00273 -0.00493 2.86629 Z2 0.27455 0.00003 -0.00146 -0.00851 -0.01382 0.26074 X3 -0.46313 -0.00040 0.00025 0.00290 0.00394 -0.45919 Y3 3.82860 -0.00081 0.00002 0.00000 0.00059 3.82919 Z3 -3.80836 -0.00116 0.00026 0.00166 0.00160 -3.80676 X4 -3.10041 -0.00061 -0.00003 0.00509 0.00422 -3.09619 Y4 -2.31518 -0.00134 0.00009 -0.00055 -0.00113 -2.31632 Z4 1.39148 -0.00209 0.00027 0.00247 0.00012 1.39160 X5 -5.35077 0.00010 -0.00015 -0.00208 -0.00227 -5.35305 Y5 -3.63223 0.00015 0.00020 0.00374 0.00260 -3.62963 Z5 0.80609 0.00052 0.00069 0.02765 0.02406 0.83015 X6 1.82561 0.00016 -0.00005 -0.00155 -0.00100 1.82461 Y6 -0.91118 0.00008 0.00010 0.00095 0.00215 -0.90903 Z6 -1.34875 -0.00009 0.00040 0.00119 0.00246 -1.34630 X7 3.76911 0.00008 0.00030 0.00433 0.00417 3.77328 Y7 0.73689 -0.00034 -0.00034 -0.00357 -0.00226 0.73463 Z7 -0.56130 -0.00022 -0.00044 -0.00572 -0.00382 -0.56511 X8 2.04595 0.00088 0.00012 -0.00307 -0.00313 2.04282 Y8 -3.61339 0.00019 0.00003 0.00237 0.00337 -3.61002 Z8 1.02749 0.00025 0.00030 0.00148 0.00258 1.03007 X9 3.46881 -0.00030 0.00014 0.00283 0.00360 3.47241 Y9 -4.99372 0.00056 -0.00016 0.00861 0.00992 -4.98380 Z9 0.44301 0.00047 -0.00025 0.01518 0.01661 0.45962 X10 2.64891 -0.00052 0.00050 -0.02211 -0.02330 2.62560 Y10 -2.77047 -0.00018 -0.00010 0.00234 0.00325 -2.76722 Z10 2.81871 -0.00016 0.00062 0.00300 0.00490 2.82360 X11 -0.57221 -0.00007 -0.00006 -0.00125 -0.00129 -0.57350 Y11 -4.87195 0.00105 0.00020 -0.00325 -0.00292 -4.87487 Z11 1.31421 0.00003 -0.00009 -0.01077 -0.01195 1.30225 X12 -0.98717 -0.00013 0.00033 -0.00206 -0.00021 -0.98738 Y12 -6.06769 -0.00056 0.00120 -0.00192 -0.00059 -6.06828 Z12 -0.31696 -0.00132 -0.00042 -0.01832 -0.02022 -0.33718 X13 -0.64810 -0.00022 -0.00033 -0.00295 -0.00406 -0.65215 Y13 -6.03683 -0.00060 -0.00044 -0.00771 -0.00818 -6.04501 Z13 3.01446 0.00067 -0.00100 -0.00817 -0.01041 3.00405 X14 2.75851 -0.00016 -0.00101 -0.00670 -0.00522 2.75329 Y14 -1.92019 0.00013 -0.00019 -0.00674 -0.00536 -1.92555 Z14 -3.65184 0.00082 0.00055 0.00289 0.00487 -3.64698 X15 -3.36885 0.00062 0.00051 0.03370 0.03140 -3.33745 Y15 -1.71775 0.00011 0.00009 0.00131 0.00045 -1.71730 Z15 3.98008 0.00032 0.00034 0.00363 0.00123 3.98132 Item Value Threshold Converged? Maximum Force 0.002091 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.031398 0.001800 NO RMS Displacement 0.009129 0.001200 NO Predicted change in Energy=-4.046690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.058249 0.459343 -0.605423 2 17 0 -2.904646 1.516777 0.137977 3 17 0 -0.242994 2.026320 -2.014450 4 15 0 -1.638433 -1.225742 0.736402 5 1 0 -2.832711 -1.920715 0.439298 6 15 0 0.965542 -0.481040 -0.712431 7 1 0 1.996733 0.388747 -0.299045 8 6 0 1.081013 -1.910340 0.545088 9 1 0 1.837521 -2.637314 0.243220 10 1 0 1.389410 -1.464348 1.494185 11 6 0 -0.303483 -2.579670 0.689123 12 1 0 -0.522500 -3.211197 -0.178427 13 1 0 -0.345105 -3.198879 1.589675 14 1 0 1.456981 -1.018956 -1.929896 15 1 0 -1.766101 -0.908756 2.106823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.253883 0.000000 3 Cl 2.259517 3.460776 0.000000 4 P 2.230833 3.079418 4.482225 0.000000 5 H 3.147194 3.451423 5.320395 1.413350 0.000000 6 P 2.234167 4.437659 3.072893 3.071544 4.222069 7 H 3.071119 5.048461 3.261999 4.110129 5.403915 8 C 3.393452 5.272225 4.878681 2.810812 3.915168 9 H 4.323767 6.305212 5.583467 3.783916 4.728956 10 H 3.754994 5.400493 5.211529 3.130336 4.375770 11 C 3.388380 4.883717 5.341171 1.901959 2.625572 12 H 3.733927 5.303628 5.557039 2.454435 2.717352 13 H 4.325461 5.558425 6.348453 2.508793 3.024112 14 H 3.204056 5.452506 3.488663 4.090659 4.982741 15 H 3.119139 3.325033 5.283883 1.412385 2.223141 6 7 8 9 10 6 P 0.000000 7 H 1.410948 0.000000 8 C 1.907246 2.614748 0.000000 9 H 2.514584 3.078384 1.091750 0.000000 10 H 2.452695 2.649241 1.093070 1.772446 0.000000 11 C 2.824717 3.883165 1.544532 2.187704 2.181273 12 H 3.154866 4.395530 2.187911 2.465121 3.082939 13 H 3.795278 4.682151 2.187535 2.625291 2.454844 14 H 1.418833 2.220954 2.657342 2.736116 3.453589 15 H 3.948798 4.650875 3.398272 4.409878 3.262095 11 12 13 14 15 11 C 0.000000 12 H 1.095189 0.000000 13 H 1.093685 1.777022 0.000000 14 H 3.520557 3.433934 4.515192 0.000000 15 H 2.634593 3.474212 2.744328 5.166769 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.543797 -0.017021 -0.120627 2 17 0 -1.930189 -1.751992 0.263802 3 17 0 -2.030184 1.684732 -0.131037 4 15 0 1.114340 -1.509374 -0.129640 5 1 0 1.127865 -2.469977 -1.166277 6 15 0 1.029742 1.551061 0.117268 7 1 0 0.841609 2.346408 1.267400 8 6 0 2.719591 0.727022 0.438136 9 1 0 3.538654 1.383554 0.138104 10 1 0 2.785101 0.563414 1.516905 11 6 0 2.784889 -0.619403 -0.315825 12 1 0 2.940763 -0.457928 -1.387771 13 1 0 3.601028 -1.239974 0.064903 14 1 0 1.271229 2.503890 -0.905907 15 1 0 1.258300 -2.280417 1.044924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2404375 0.8314873 0.5155718 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.2303518027 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.05D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 0.000015 -0.000214 Ang= 0.03 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95684352 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000108396 0.001294448 0.001503229 2 17 0.000637208 0.000034452 0.000280966 3 17 -0.000404538 -0.000734734 -0.001120692 4 15 -0.000747784 -0.001080579 -0.002228205 5 1 -0.000163159 0.000111541 0.000336646 6 15 0.000289773 -0.000044293 -0.000121177 7 1 0.000151375 -0.000175361 -0.000111419 8 6 -0.000358481 0.000210369 -0.000326994 9 1 0.000525519 -0.000229780 -0.000042552 10 1 0.000057624 0.000512716 0.000935189 11 6 -0.000387129 -0.000651469 0.000235965 12 1 0.000319280 0.000469627 0.000102545 13 1 -0.000170977 -0.000004293 -0.000723726 14 1 -0.000172736 0.000121304 0.000635578 15 1 0.000532420 0.000166051 0.000644646 ------------------------------------------------------------------- Cartesian Forces: Max 0.002228205 RMS 0.000629741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 15 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 12 13 14 15 DE= -5.80D-05 DEPred=-4.05D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 6.12D-02 DXNew= 2.0654D+00 1.8372D-01 Trust test= 1.43D+00 RLast= 6.12D-02 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00156 0.00427 0.01363 0.02088 0.02544 Eigenvalues --- 0.03011 0.03188 0.03808 0.04144 0.04416 Eigenvalues --- 0.05078 0.05465 0.05665 0.05890 0.07303 Eigenvalues --- 0.07870 0.08345 0.08591 0.09125 0.12088 Eigenvalues --- 0.14626 0.15334 0.18065 0.19833 0.25889 Eigenvalues --- 0.29323 0.36834 0.47071 0.51758 0.53893 Eigenvalues --- 0.59714 0.62279 0.71063 0.84496 0.88836 Eigenvalues --- 1.00088 1.03167 1.06353 27.09464 RFO step: Lambda=-2.55550920D-04 EMin= 1.56018950D-03 Quartic linear search produced a step of 0.69193. TrRot= -0.002571 -0.004382 -0.009318 1.203715 0.003200 -1.203986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.99980 -0.00011 -0.00099 -0.01487 -0.01952 -2.01932 Y1 0.86803 0.00129 0.00211 -0.00861 -0.01378 0.85426 Z1 -1.14408 0.00150 0.00125 -0.00797 -0.01630 -1.16038 X2 -5.48899 0.00064 -0.00375 0.01791 0.01268 -5.47631 Y2 2.86629 0.00003 -0.00341 0.01838 0.01285 2.87915 Z2 0.26074 0.00028 -0.00956 0.01254 -0.00866 0.25208 X3 -0.45919 -0.00040 0.00273 -0.00749 -0.01071 -0.46990 Y3 3.82919 -0.00073 0.00041 -0.02765 -0.04296 3.78623 Z3 -3.80676 -0.00112 0.00111 -0.02715 -0.04616 -3.85292 X4 -3.09619 -0.00075 0.00292 0.00187 0.00320 -3.09299 Y4 -2.31632 -0.00108 -0.00078 -0.00606 -0.00620 -2.32251 Z4 1.39160 -0.00223 0.00008 0.00387 0.00512 1.39672 X5 -5.35305 -0.00016 -0.00157 -0.01839 -0.02245 -5.37550 Y5 -3.62963 0.00011 0.00180 0.00226 0.00390 -3.62572 Z5 0.83015 0.00034 0.01665 0.06902 0.09335 0.92350 X6 1.82461 0.00029 -0.00069 0.00128 -0.00375 1.82086 Y6 -0.90903 -0.00004 0.00149 0.01039 0.00303 -0.90600 Z6 -1.34630 -0.00012 0.00170 0.01874 0.01171 -1.33459 X7 3.77328 0.00015 0.00289 -0.01687 -0.01695 3.75632 Y7 0.73463 -0.00018 -0.00156 0.02791 0.01937 0.75400 Z7 -0.56511 -0.00011 -0.00264 0.04408 0.02554 -0.53957 X8 2.04282 -0.00036 -0.00217 -0.00740 -0.01191 2.03091 Y8 -3.61002 0.00021 0.00233 0.00592 0.00646 -3.60356 Z8 1.03007 -0.00033 0.00178 0.01546 0.01635 1.04642 X9 3.47241 0.00053 0.00249 0.00849 0.00764 3.48005 Y9 -4.98380 -0.00023 0.00686 0.01169 0.01471 -4.96909 Z9 0.45962 -0.00004 0.01149 0.02307 0.03608 0.49569 X10 2.62560 0.00006 -0.01612 -0.03315 -0.04931 2.57630 Y10 -2.76722 0.00051 0.00225 0.00350 0.00921 -2.75801 Z10 2.82360 0.00094 0.00339 0.03234 0.03168 2.85528 X11 -0.57350 -0.00039 -0.00089 -0.00618 -0.00951 -0.58301 Y11 -4.87487 -0.00065 -0.00202 -0.00445 -0.00691 -4.88178 Z11 1.30225 0.00024 -0.00827 -0.03450 -0.03685 1.26540 X12 -0.98738 0.00032 -0.00015 0.01538 0.01056 -0.97683 Y12 -6.06828 0.00047 -0.00041 0.04977 0.04403 -6.02425 Z12 -0.33718 0.00010 -0.01399 -0.06296 -0.06717 -0.40435 X13 -0.65215 -0.00017 -0.00281 -0.01914 -0.02282 -0.67497 Y13 -6.04501 0.00000 -0.00566 -0.04696 -0.04808 -6.09309 Z13 3.00405 -0.00072 -0.00721 -0.08058 -0.07812 2.92593 X14 2.75329 -0.00017 -0.00361 0.04371 0.03286 2.78615 Y14 -1.92555 0.00012 -0.00371 0.01155 -0.00810 -1.93365 Z14 -3.64698 0.00064 0.00337 0.02648 0.02307 -3.62391 X15 -3.33745 0.00053 0.02173 0.07673 0.10000 -3.23744 Y15 -1.71730 0.00017 0.00031 0.00371 0.01245 -1.70485 Z15 3.98132 0.00064 0.00085 0.01002 0.01037 3.99169 Item Value Threshold Converged? Maximum Force 0.002228 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.100005 0.001800 NO RMS Displacement 0.033531 0.001200 NO Predicted change in Energy=-1.049494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.068579 0.452052 -0.614046 2 17 0 -2.897936 1.523579 0.133394 3 17 0 -0.248660 2.003588 -2.038879 4 15 0 -1.636741 -1.229021 0.739111 5 1 0 -2.844593 -1.918650 0.488695 6 15 0 0.963557 -0.479435 -0.706234 7 1 0 1.987762 0.398997 -0.285530 8 6 0 1.074712 -1.906922 0.553739 9 1 0 1.841562 -2.629529 0.262310 10 1 0 1.363318 -1.459474 1.510952 11 6 0 -0.308517 -2.583326 0.669623 12 1 0 -0.516914 -3.187898 -0.213973 13 1 0 -0.357180 -3.224322 1.548334 14 1 0 1.474368 -1.023244 -1.917689 15 1 0 -1.713181 -0.902165 2.112311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247973 0.000000 3 Cl 2.260460 3.459457 0.000000 4 P 2.231558 3.087769 4.482606 0.000000 5 H 3.160774 3.460927 5.339611 1.413224 0.000000 6 P 2.237353 4.430369 3.067705 3.067972 4.242783 7 H 3.074404 5.030927 3.263514 4.103334 5.415031 8 C 3.394434 5.265640 4.874943 2.801051 3.919863 9 H 4.328171 6.302997 5.579451 3.779861 4.745171 10 H 3.752822 5.380944 5.214649 3.106316 4.354580 11 C 3.382163 4.884598 5.327227 1.898196 2.627968 12 H 3.703192 5.290363 5.509424 2.449403 2.742777 13 H 4.324084 5.567770 6.341208 2.504664 3.002473 14 H 3.215986 5.459880 3.484999 4.096331 5.024526 15 H 3.111662 3.347236 5.274524 1.413632 2.224739 6 7 8 9 10 6 P 0.000000 7 H 1.413375 0.000000 8 C 1.907251 2.618262 0.000000 9 H 2.516322 3.081149 1.093229 0.000000 10 H 2.456867 2.659171 1.095335 1.776753 0.000000 11 C 2.817359 3.883229 1.544109 2.188807 2.183096 12 H 3.125682 4.375424 2.182557 2.470026 3.081896 13 H 3.789700 4.689376 2.185195 2.615741 2.464994 14 H 1.422772 2.224924 2.654914 2.732651 3.458063 15 H 3.909965 4.597787 3.348288 4.363770 3.183877 11 12 13 14 15 11 C 0.000000 12 H 1.090724 0.000000 13 H 1.088750 1.769907 0.000000 14 H 3.508093 3.399055 4.495845 0.000000 15 H 2.623115 3.473791 2.747585 5.139653 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.545621 -0.022730 -0.125518 2 17 0 -1.930882 -1.747688 0.273173 3 17 0 -2.025929 1.685519 -0.141435 4 15 0 1.120789 -1.506944 -0.131379 5 1 0 1.138616 -2.498115 -1.138586 6 15 0 1.026420 1.548188 0.132655 7 1 0 0.833150 2.330065 1.294096 8 6 0 2.716655 0.721688 0.445078 9 1 0 3.537303 1.385001 0.159244 10 1 0 2.779993 0.533133 1.522201 11 6 0 2.778860 -0.606646 -0.339736 12 1 0 2.906395 -0.418205 -1.406461 13 1 0 3.605831 -1.225284 0.004914 14 1 0 1.277119 2.517737 -0.877990 15 1 0 1.283543 -2.239938 1.066364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2420999 0.8315693 0.5167438 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.6928845619 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.04D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000327 -0.000052 -0.000299 Ang= -0.05 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95699384 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000773406 0.000774171 0.000972009 2 17 0.000021203 0.000336013 0.000561579 3 17 -0.000511639 -0.000619278 -0.001039140 4 15 -0.001241005 -0.000306399 -0.001418776 5 1 -0.000138117 0.000226594 0.000051326 6 15 0.001747724 -0.000108657 -0.001086173 7 1 -0.000612209 -0.000731191 -0.000424063 8 6 0.000703305 0.000224287 0.000415585 9 1 -0.000108164 0.000502194 0.000347226 10 1 -0.000207271 -0.000164336 -0.000345862 11 6 0.000797828 0.001951630 0.000067197 12 1 -0.000418531 -0.001303665 -0.002271812 13 1 -0.000305857 -0.001703877 0.002069826 14 1 -0.000820690 0.000883187 0.001800884 15 1 0.000320016 0.000039327 0.000300195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271812 RMS 0.000922565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 16 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 11 12 13 14 15 16 DE= -1.50D-04 DEPred=-1.05D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 2.0654D+00 6.7479D-01 Trust test= 1.43D+00 RLast= 2.25D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00220 0.01336 0.02086 0.02522 Eigenvalues --- 0.03017 0.03186 0.03810 0.04149 0.04420 Eigenvalues --- 0.05068 0.05460 0.05669 0.05893 0.07301 Eigenvalues --- 0.07858 0.08315 0.08598 0.09101 0.12083 Eigenvalues --- 0.14593 0.15339 0.18089 0.19841 0.25881 Eigenvalues --- 0.29317 0.36844 0.47039 0.51763 0.53857 Eigenvalues --- 0.59694 0.62264 0.71065 0.84493 0.88840 Eigenvalues --- 1.00078 1.03163 1.06354 27.08787 RFO step: Lambda=-3.06047844D-04 EMin= 1.45825694D-03 Quartic linear search produced a step of 0.34035. TrRot= 0.003570 -0.006068 -0.013596 0.555831 0.005033 -0.558627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.01932 0.00077 -0.00664 -0.02342 -0.02927 -2.04859 Y1 0.85426 0.00077 -0.00469 -0.02109 -0.02928 0.82497 Z1 -1.16038 0.00097 -0.00555 -0.02888 -0.04147 -1.20185 X2 -5.47631 0.00002 0.00432 0.05640 0.07386 -5.40245 Y2 2.87915 0.00034 0.00437 0.05116 0.06543 2.94458 Z2 0.25208 0.00056 -0.00295 0.05958 0.05832 0.31039 X3 -0.46990 -0.00051 -0.00364 -0.01854 -0.02492 -0.49482 Y3 3.78623 -0.00062 -0.01462 -0.03707 -0.06680 3.71943 Z3 -3.85292 -0.00104 -0.01571 -0.04403 -0.08115 -3.93407 X4 -3.09299 -0.00124 0.00109 -0.00833 -0.00430 -3.09729 Y4 -2.32251 -0.00031 -0.00211 -0.02216 -0.01798 -2.34050 Z4 1.39672 -0.00142 0.00174 -0.02299 -0.01537 1.38135 X5 -5.37550 -0.00014 -0.00764 -0.02601 -0.03591 -5.41141 Y5 -3.62572 0.00023 0.00133 -0.01704 -0.00396 -3.62968 Z5 0.92350 0.00005 0.03177 0.04037 0.09133 1.01483 X6 1.82086 0.00175 -0.00128 0.00257 -0.00324 1.81762 Y6 -0.90600 -0.00011 0.00103 0.01785 0.00424 -0.90177 Z6 -1.33459 -0.00109 0.00399 0.02099 0.00599 -1.32860 X7 3.75632 -0.00061 -0.00577 -0.04958 -0.05156 3.70477 Y7 0.75400 -0.00073 0.00659 0.05380 0.04271 0.79671 Z7 -0.53957 -0.00042 0.00869 0.06350 0.04063 -0.49894 X8 2.03091 0.00070 -0.00405 -0.00983 -0.01576 2.01515 Y8 -3.60356 0.00022 0.00220 0.01413 0.00749 -3.59608 Z8 1.04642 0.00042 0.00556 0.02168 0.01459 1.06101 X9 3.48005 -0.00011 0.00260 0.01902 0.01381 3.49386 Y9 -4.96909 0.00050 0.00501 0.03947 0.03014 -4.93895 Z9 0.49569 0.00035 0.01228 0.05696 0.05383 0.54953 X10 2.57630 -0.00021 -0.01678 -0.06566 -0.07416 2.50214 Y10 -2.75801 -0.00016 0.00313 0.01425 0.01205 -2.74596 Z10 2.85528 -0.00035 0.01078 0.03150 0.02531 2.88060 X11 -0.58301 0.00080 -0.00324 0.00013 -0.00799 -0.59100 Y11 -4.88178 0.00195 -0.00235 -0.01767 -0.02117 -4.90295 Z11 1.26540 0.00007 -0.01254 -0.03432 -0.04489 1.22051 X12 -0.97683 -0.00042 0.00359 0.02423 0.01253 -0.96429 Y12 -6.02425 -0.00130 0.01499 -0.01235 -0.00201 -6.02627 Z12 -0.40435 -0.00227 -0.02286 -0.05756 -0.07390 -0.47825 X13 -0.67497 -0.00031 -0.00777 -0.01344 -0.02252 -0.69750 Y13 -6.09309 -0.00170 -0.01636 -0.03640 -0.04923 -6.14231 Z13 2.92593 0.00207 -0.02659 -0.03381 -0.05466 2.87127 X14 2.78615 -0.00082 0.01118 0.06406 0.05823 2.84438 Y14 -1.93365 0.00088 -0.00276 0.04371 0.01740 -1.91625 Z14 -3.62391 0.00180 0.00785 0.04626 0.03340 -3.59050 X15 -3.23744 0.00032 0.03404 0.06130 0.11118 -3.12626 Y15 -1.70485 0.00004 0.00424 -0.00656 0.01098 -1.69386 Z15 3.99169 0.00030 0.00353 -0.01982 -0.01197 3.97972 Item Value Threshold Converged? Maximum Force 0.002272 0.000450 NO RMS Force 0.000923 0.000300 NO Maximum Displacement 0.111179 0.001800 NO RMS Displacement 0.043960 0.001200 NO Predicted change in Energy=-1.785028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.084067 0.436556 -0.635990 2 17 0 -2.858851 1.558204 0.164254 3 17 0 -0.261845 1.968240 -2.081820 4 15 0 -1.639014 -1.238538 0.730977 5 1 0 -2.863596 -1.920743 0.537025 6 15 0 0.961844 -0.477194 -0.703066 7 1 0 1.960478 0.421599 -0.264029 8 6 0 1.066373 -1.902961 0.561462 9 1 0 1.848872 -2.613580 0.290796 10 1 0 1.324076 -1.453100 1.524347 11 6 0 -0.312745 -2.594531 0.645868 12 1 0 -0.510282 -3.188964 -0.253077 13 1 0 -0.369099 -3.250372 1.519409 14 1 0 1.505181 -1.014034 -1.900013 15 1 0 -1.654348 -0.896354 2.105978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246851 0.000000 3 Cl 2.261090 3.457950 0.000000 4 P 2.232152 3.103376 4.482393 0.000000 5 H 3.177978 3.498865 5.362056 1.415141 0.000000 6 P 2.241694 4.415065 3.062438 3.066037 4.272663 7 H 3.067220 4.970033 3.261163 4.086861 5.422171 8 C 3.395825 5.248316 4.872094 2.790934 3.930085 9 H 4.331789 6.291459 5.574721 3.774897 4.769487 10 H 3.746600 5.330542 5.217772 3.074959 4.327827 11 C 3.380176 4.894877 5.316179 1.898670 2.640582 12 H 3.690562 5.312772 5.477479 2.458976 2.787603 13 H 4.330169 5.581910 6.341472 2.506349 2.992575 14 H 3.225860 5.470135 3.471223 4.105907 5.084043 15 H 3.101655 3.353502 5.261428 1.417022 2.230082 6 7 8 9 10 6 P 0.000000 7 H 1.413454 0.000000 8 C 1.908604 2.623821 0.000000 9 H 2.517683 3.087490 1.091121 0.000000 10 H 2.458652 2.667918 1.093587 1.773069 0.000000 11 C 2.815549 3.884906 1.545109 2.190669 2.180315 12 H 3.118227 4.375035 2.191601 2.488467 3.088256 13 H 3.794908 4.700101 2.189465 2.614267 2.469221 14 H 1.419893 2.223686 2.653603 2.734286 3.457140 15 H 3.861461 4.518949 3.286504 4.303057 3.085331 11 12 13 14 15 11 C 0.000000 12 H 1.095661 0.000000 13 H 1.093790 1.779160 0.000000 14 H 3.504902 3.391874 4.495174 0.000000 15 H 2.610675 3.482827 2.745419 5.103375 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.546911 -0.031292 -0.147414 2 17 0 -1.922189 -1.747258 0.313469 3 17 0 -2.029444 1.675851 -0.164272 4 15 0 1.135466 -1.498280 -0.155252 5 1 0 1.167594 -2.517695 -1.136263 6 15 0 1.012296 1.548236 0.167477 7 1 0 0.791930 2.284140 1.353957 8 6 0 2.706127 0.722349 0.470161 9 1 0 3.524986 1.399556 0.222359 10 1 0 2.758437 0.490567 1.537622 11 6 0 2.782036 -0.576174 -0.363767 12 1 0 2.898666 -0.352553 -1.430005 13 1 0 3.621376 -1.199495 -0.042277 14 1 0 1.267802 2.554315 -0.801346 15 1 0 1.315082 -2.195141 1.065435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2422139 0.8294147 0.5186701 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.6104607225 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.04D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000919 0.000343 -0.002676 Ang= -0.33 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95712912 A.U. after 15 cycles NFock= 15 Conv=0.84D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001285081 0.001356798 0.001675972 2 17 0.000130662 -0.000256328 0.000128349 3 17 -0.000612220 -0.000626437 -0.001046115 4 15 -0.001549737 -0.000358176 -0.000162715 5 1 0.000574598 0.000552962 -0.000024571 6 15 0.000572934 0.000020629 -0.000435143 7 1 -0.000524610 -0.000932638 -0.000358653 8 6 -0.000650085 0.000410598 -0.000518088 9 1 0.000638265 -0.000497680 -0.000221789 10 1 0.000158325 0.000463341 0.000662297 11 6 -0.000030982 -0.000895699 0.000689226 12 1 0.000378520 0.000626430 0.000433269 13 1 -0.000091137 0.000052706 -0.000753400 14 1 -0.000232127 0.000456949 0.000826038 15 1 -0.000047487 -0.000373454 -0.000894678 ------------------------------------------------------------------- Cartesian Forces: Max 0.001675972 RMS 0.000665942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 17 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 17 DE= -1.35D-04 DEPred=-1.79D-04 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 2.0654D+00 8.8468D-01 Trust test= 7.58D-01 RLast= 2.95D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00154 0.00224 0.01335 0.02088 0.02532 Eigenvalues --- 0.03019 0.03184 0.03810 0.04154 0.04422 Eigenvalues --- 0.05072 0.05459 0.05676 0.05885 0.07305 Eigenvalues --- 0.07852 0.08298 0.08597 0.09093 0.12081 Eigenvalues --- 0.14585 0.15338 0.18101 0.19838 0.25864 Eigenvalues --- 0.29294 0.36810 0.47026 0.51753 0.53885 Eigenvalues --- 0.59655 0.62221 0.71071 0.84487 0.88847 Eigenvalues --- 1.00071 1.03153 1.06355 27.07977 RFO step: Lambda=-4.25928371D-05 EMin= 1.53801879D-03 Quartic linear search produced a step of -0.08006. TrRot= -0.001218 -0.000531 0.000436 -0.393067 -0.000599 0.393595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04859 0.00129 0.00234 0.00145 0.00280 -2.04579 Y1 0.82497 0.00136 0.00234 0.00172 0.00218 0.82715 Z1 -1.20185 0.00168 0.00332 0.00288 0.00532 -1.19653 X2 -5.40245 0.00013 -0.00591 -0.00648 -0.01532 -5.41776 Y2 2.94458 -0.00026 -0.00524 -0.00693 -0.01550 2.92908 Z2 0.31039 0.00013 -0.00467 -0.00576 -0.01366 0.29674 X3 -0.49482 -0.00061 0.00199 0.00241 0.00339 -0.49142 Y3 3.71943 -0.00063 0.00535 -0.00056 0.00309 3.72253 Z3 -3.93407 -0.00105 0.00650 0.00087 0.00668 -3.92739 X4 -3.09729 -0.00155 0.00034 0.00171 0.00130 -3.09599 Y4 -2.34050 -0.00036 0.00144 0.00307 0.00266 -2.33784 Z4 1.38135 -0.00016 0.00123 0.00477 0.00526 1.38661 X5 -5.41141 0.00057 0.00287 -0.00366 -0.00066 -5.41207 Y5 -3.62968 0.00055 0.00032 0.01720 0.01436 -3.61532 Z5 1.01483 -0.00002 -0.00731 0.01449 0.00545 1.02028 X6 1.81762 0.00057 0.00026 -0.00018 0.00008 1.81770 Y6 -0.90177 0.00002 -0.00034 -0.00211 -0.00232 -0.90409 Z6 -1.32860 -0.00044 -0.00048 0.00054 0.00171 -1.32690 X7 3.70477 -0.00052 0.00413 0.00625 0.00903 3.71380 Y7 0.79671 -0.00093 -0.00342 -0.01213 -0.01423 0.78247 Z7 -0.49894 -0.00036 -0.00325 -0.01153 -0.01247 -0.51141 X8 2.01515 -0.00065 0.00126 -0.00078 0.00058 2.01573 Y8 -3.59608 0.00041 -0.00060 0.00289 0.00307 -3.59301 Z8 1.06101 -0.00052 -0.00117 0.00445 0.00566 1.06667 X9 3.49386 0.00064 -0.00111 0.00480 0.00478 3.49864 Y9 -4.93895 -0.00050 -0.00241 0.00362 0.00265 -4.93630 Z9 0.54953 -0.00022 -0.00431 0.00901 0.00821 0.55774 X10 2.50214 0.00016 0.00594 -0.00756 -0.00299 2.49915 Y10 -2.74596 0.00046 -0.00096 0.00807 0.00856 -2.73740 Z10 2.88060 0.00066 -0.00203 0.00689 0.00732 2.88791 X11 -0.59100 -0.00003 0.00064 -0.00090 0.00043 -0.59057 Y11 -4.90295 -0.00090 0.00170 -0.00053 0.00060 -4.90235 Z11 1.22051 0.00069 0.00359 -0.00570 -0.00087 1.21964 X12 -0.96429 0.00038 -0.00100 0.00604 0.00726 -0.95703 Y12 -6.02627 0.00063 0.00016 0.01857 0.01758 -6.00869 Z12 -0.47825 0.00043 0.00592 -0.01713 -0.00993 -0.48817 X13 -0.69750 -0.00009 0.00180 -0.00521 -0.00295 -0.70045 Y13 -6.14231 0.00005 0.00394 -0.01748 -0.01379 -6.15610 Z13 2.87127 -0.00075 0.00438 -0.02132 -0.01549 2.85578 X14 2.84438 -0.00023 -0.00466 -0.01296 -0.01584 2.82854 Y14 -1.91625 0.00046 -0.00139 -0.00614 -0.00739 -1.92364 Z14 -3.59050 0.00083 -0.00267 0.00335 0.00312 -3.58738 X15 -3.12626 -0.00005 -0.00890 0.01953 0.00810 -3.11817 Y15 -1.69386 -0.00037 -0.00088 0.00062 -0.00152 -1.69538 Z15 3.97972 -0.00089 0.00096 0.00363 0.00369 3.98341 Item Value Threshold Converged? Maximum Force 0.001676 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.017581 0.001800 NO RMS Displacement 0.008247 0.001200 NO Predicted change in Energy=-2.186162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.082583 0.437710 -0.633177 2 17 0 -2.866958 1.550005 0.157026 3 17 0 -0.260050 1.969878 -2.078286 4 15 0 -1.638325 -1.237131 0.733760 5 1 0 -2.863944 -1.913145 0.539907 6 15 0 0.961885 -0.478423 -0.702163 7 1 0 1.965259 0.414067 -0.270626 8 6 0 1.066677 -1.901337 0.564457 9 1 0 1.851401 -2.612179 0.295141 10 1 0 1.322494 -1.448571 1.528218 11 6 0 -0.312517 -2.594213 0.645408 12 1 0 -0.506439 -3.179661 -0.258329 13 1 0 -0.370660 -3.257668 1.511215 14 1 0 1.496800 -1.017945 -1.898362 15 1 0 -1.650063 -0.897157 2.107932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246244 0.000000 3 Cl 2.261071 3.459607 0.000000 4 P 2.232141 3.100046 4.482426 0.000000 5 H 3.174254 3.484252 5.358457 1.413052 0.000000 6 P 2.241408 4.417325 3.062845 3.065714 4.270612 7 H 3.069421 4.982324 3.261929 4.089140 5.421631 8 C 3.394818 5.248928 4.871406 2.790497 3.930716 9 H 4.332651 6.293311 5.575538 3.776418 4.773159 10 H 3.743538 5.331335 5.215084 3.072836 4.326529 11 C 3.379398 4.892670 5.315278 1.899275 2.642870 12 H 3.682095 5.302292 5.467238 2.457403 2.792683 13 H 4.331405 5.583820 6.342238 2.508781 2.994603 14 H 3.220690 5.464556 3.470732 4.099405 5.075690 15 H 3.101222 3.357896 5.260840 1.415651 2.228103 6 7 8 9 10 6 P 0.000000 7 H 1.410504 0.000000 8 C 1.907875 2.620288 0.000000 9 H 2.517691 3.080783 1.092529 0.000000 10 H 2.458825 2.668035 1.095114 1.776008 0.000000 11 C 2.813647 3.882928 1.545577 2.192157 2.182913 12 H 3.106387 4.361687 2.187643 2.487523 3.087623 13 H 3.794590 4.702459 2.191329 2.614010 2.477880 14 H 1.417079 2.218026 2.651577 2.734736 3.457929 15 H 3.859305 4.521880 3.281976 4.299739 3.078347 11 12 13 14 15 11 C 0.000000 12 H 1.094118 0.000000 13 H 1.092326 1.776459 0.000000 14 H 3.497001 3.372786 4.486533 0.000000 15 H 2.609215 3.480932 2.750447 5.095854 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547101 -0.030083 -0.143469 2 17 0 -1.923593 -1.747169 0.306528 3 17 0 -2.027249 1.679093 -0.161299 4 15 0 1.132625 -1.500093 -0.150385 5 1 0 1.156474 -2.521547 -1.126489 6 15 0 1.015535 1.547321 0.162921 7 1 0 0.802277 2.292996 1.341060 8 6 0 2.706948 0.719227 0.468486 9 1 0 3.528013 1.395804 0.220063 10 1 0 2.757299 0.488111 1.537749 11 6 0 2.779879 -0.579616 -0.366078 12 1 0 2.887668 -0.351407 -1.430689 13 1 0 3.621799 -1.202031 -0.054718 14 1 0 1.270530 2.543137 -0.812497 15 1 0 1.315724 -2.191531 1.071276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2420524 0.8302423 0.5185770 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.7844144609 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.04D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 -0.000148 0.000620 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95715383 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001426767 0.001168476 0.001569087 2 17 -0.000016066 -0.000027664 0.000248364 3 17 -0.000611757 -0.000596637 -0.001042264 4 15 -0.000632667 -0.000188555 -0.000479831 5 1 -0.000036364 -0.000007984 -0.000114695 6 15 -0.000438847 -0.000076051 0.000091870 7 1 0.000187410 -0.000017528 0.000070797 8 6 -0.000031072 0.000094917 0.000190401 9 1 -0.000021681 0.000070078 0.000133750 10 1 -0.000053501 -0.000051717 -0.000178845 11 6 0.000276106 0.000223648 0.000220652 12 1 -0.000030212 -0.000083505 -0.000367926 13 1 -0.000057741 -0.000214693 0.000151800 14 1 0.000129669 -0.000103091 -0.000119461 15 1 -0.000090044 -0.000189695 -0.000373698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569087 RMS 0.000456880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 18 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 17 18 DE= -2.47D-05 DEPred=-2.19D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-02 DXNew= 2.0654D+00 1.6596D-01 Trust test= 1.13D+00 RLast= 5.53D-02 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00333 0.01296 0.02031 0.02526 Eigenvalues --- 0.03009 0.03191 0.03807 0.04144 0.04415 Eigenvalues --- 0.05055 0.05462 0.05678 0.05883 0.07304 Eigenvalues --- 0.07855 0.08266 0.08605 0.09085 0.12074 Eigenvalues --- 0.14580 0.15332 0.18113 0.19843 0.25867 Eigenvalues --- 0.29295 0.36821 0.47029 0.51727 0.53865 Eigenvalues --- 0.59687 0.62214 0.71082 0.84485 0.88854 Eigenvalues --- 1.00069 1.03153 1.06354 27.08049 RFO step: Lambda=-1.38109121D-05 EMin= 1.74359365D-03 Quartic linear search produced a step of -0.02615. TrRot= 0.000406 -0.001549 -0.002610 0.417065 0.001424 -0.417597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04579 0.00143 -0.00007 -0.00368 -0.00447 -2.05026 Y1 0.82715 0.00117 -0.00006 -0.00473 -0.00594 0.82121 Z1 -1.19653 0.00157 -0.00014 -0.00681 -0.00736 -1.20389 X2 -5.41776 -0.00002 0.00040 0.01296 0.01574 -5.40202 Y2 2.92908 -0.00003 0.00041 0.00776 0.00968 2.93876 Z2 0.29674 0.00025 0.00036 0.01645 0.01953 0.31627 X3 -0.49142 -0.00061 -0.00009 -0.00624 -0.00908 -0.50050 Y3 3.72253 -0.00060 -0.00008 -0.00712 -0.01076 3.71177 Z3 -3.92739 -0.00104 -0.00017 -0.01029 -0.01456 -3.94196 X4 -3.09599 -0.00063 -0.00003 -0.00232 -0.00139 -3.09737 Y4 -2.33784 -0.00019 -0.00007 -0.00297 -0.00214 -2.33998 Z4 1.38661 -0.00048 -0.00014 -0.00453 -0.00189 1.38471 X5 -5.41207 -0.00004 0.00002 -0.00483 -0.00499 -5.41706 Y5 -3.61532 -0.00001 -0.00038 -0.00024 0.00131 -3.61401 Z5 1.02028 -0.00011 -0.00014 0.00193 0.00831 1.02859 X6 1.81770 -0.00044 0.00000 0.00047 -0.00134 1.81636 Y6 -0.90409 -0.00008 0.00006 0.00151 -0.00171 -0.90580 Z6 -1.32690 0.00009 -0.00004 0.00285 -0.00165 -1.32854 X7 3.71380 0.00019 -0.00024 -0.00685 -0.00691 3.70689 Y7 0.78247 -0.00002 0.00037 0.00661 0.00317 0.78565 Z7 -0.51141 0.00007 0.00033 0.01434 0.00678 -0.50463 X8 2.01573 -0.00003 -0.00002 -0.00305 -0.00318 2.01255 Y8 -3.59301 0.00009 -0.00008 0.00463 0.00255 -3.59046 Z8 1.06667 0.00019 -0.00015 0.00644 0.00313 1.06980 X9 3.49864 -0.00002 -0.00012 0.00277 0.00117 3.49981 Y9 -4.93630 0.00007 -0.00007 0.00826 0.00511 -4.93119 Z9 0.55774 0.00013 -0.00021 0.01589 0.01135 0.56909 X10 2.49915 -0.00005 0.00008 -0.01445 -0.01165 2.48750 Y10 -2.73740 -0.00005 -0.00022 0.00791 0.00648 -2.73092 Z10 2.88791 -0.00018 -0.00019 0.00708 0.00262 2.89053 X11 -0.59057 0.00028 -0.00001 -0.00004 -0.00068 -0.59125 Y11 -4.90235 0.00022 -0.00002 -0.00142 -0.00197 -4.90432 Z11 1.21964 0.00022 0.00002 -0.00619 -0.00518 1.21447 X12 -0.95703 -0.00003 -0.00019 0.00739 0.00376 -0.95327 Y12 -6.00869 -0.00008 -0.00046 0.00597 0.00418 -6.00451 Z12 -0.48817 -0.00037 0.00026 -0.01259 -0.01024 -0.49841 X13 -0.70045 -0.00006 0.00008 -0.00334 -0.00243 -0.70288 Y13 -6.15610 -0.00021 0.00036 -0.00876 -0.00793 -6.16403 Z13 2.85578 0.00015 0.00040 -0.01202 -0.00975 2.84603 X14 2.82854 0.00013 0.00041 0.01987 0.01501 2.84355 Y14 -1.92364 -0.00010 0.00019 0.00341 -0.00152 -1.92516 Z14 -3.58738 -0.00012 -0.00008 0.00706 0.00178 -3.58561 X15 -3.11817 -0.00009 -0.00021 0.00596 0.01043 -3.10774 Y15 -1.69538 -0.00019 0.00004 -0.00293 -0.00049 -1.69587 Z15 3.98341 -0.00037 -0.00010 -0.00519 -0.00287 3.98055 Item Value Threshold Converged? Maximum Force 0.001569 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.019530 0.001800 NO RMS Displacement 0.007463 0.001200 NO Predicted change in Energy=-5.372238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.084949 0.434566 -0.637072 2 17 0 -2.858626 1.555125 0.167360 3 17 0 -0.264853 1.964183 -2.085993 4 15 0 -1.639060 -1.238265 0.732759 5 1 0 -2.866586 -1.912452 0.544306 6 15 0 0.961178 -0.479330 -0.703034 7 1 0 1.961600 0.415746 -0.267041 8 6 0 1.064997 -1.899989 0.566113 9 1 0 1.852022 -2.609473 0.301149 10 1 0 1.316326 -1.445143 1.529602 11 6 0 -0.312876 -2.595257 0.642668 12 1 0 -0.504447 -3.177449 -0.263745 13 1 0 -0.371948 -3.261865 1.506056 14 1 0 1.504742 -1.018752 -1.897423 15 1 0 -1.644543 -0.897417 2.106416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246931 0.000000 3 Cl 2.260898 3.460143 0.000000 4 P 2.232003 3.100008 4.482129 0.000000 5 H 3.174646 3.488014 5.358711 1.413104 0.000000 6 P 2.241917 4.414465 3.063737 3.065733 4.273344 7 H 3.068996 4.972069 3.265476 4.086576 5.421270 8 C 3.394123 5.243247 4.871755 2.788830 3.931663 9 H 4.332694 6.289037 5.576553 3.775467 4.776005 10 H 3.740843 5.318604 5.214994 3.067909 4.322724 11 C 3.378411 4.892079 5.313793 1.899555 2.645248 12 H 3.677364 5.303326 5.460254 2.457804 2.798726 13 H 4.331855 5.583822 6.342386 2.509684 2.994845 14 H 3.226006 5.470572 3.473460 4.104818 5.086182 15 H 3.100653 3.353938 5.260094 1.415324 2.227975 6 7 8 9 10 6 P 0.000000 7 H 1.411415 0.000000 8 C 1.907822 2.619288 0.000000 9 H 2.517836 3.080065 1.092237 0.000000 10 H 2.458371 2.665935 1.094698 1.775312 0.000000 11 C 2.812698 3.881616 1.545248 2.191716 2.182593 12 H 3.101754 4.358032 2.187172 2.488905 3.087425 13 H 3.794707 4.702567 2.191577 2.612175 2.480182 14 H 1.418804 2.219155 2.653104 2.735821 3.458585 15 H 3.854554 4.512423 3.274033 4.291397 3.065855 11 12 13 14 15 11 C 0.000000 12 H 1.094182 0.000000 13 H 1.092380 1.776760 0.000000 14 H 3.498737 3.371307 4.487447 0.000000 15 H 2.607404 3.480809 2.751462 5.095433 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547133 -0.030599 -0.147893 2 17 0 -1.919489 -1.748502 0.314867 3 17 0 -2.029496 1.676435 -0.165022 4 15 0 1.134342 -1.498392 -0.155890 5 1 0 1.159247 -2.520444 -1.131417 6 15 0 1.013287 1.547702 0.168719 7 1 0 0.797024 2.284391 1.353039 8 6 0 2.704225 0.718781 0.474337 9 1 0 3.525776 1.397045 0.233519 10 1 0 2.750981 0.480607 1.541787 11 6 0 2.779977 -0.573845 -0.368972 12 1 0 2.884957 -0.337711 -1.432200 13 1 0 3.624068 -1.196328 -0.063489 14 1 0 1.271231 2.553568 -0.798081 15 1 0 1.319549 -2.188466 1.065846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2416079 0.8301434 0.5190284 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.7949150978 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000295 0.000008 -0.000627 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95716010 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001428879 0.001459517 0.001839434 2 17 0.000088230 -0.000150666 0.000069067 3 17 -0.000625163 -0.000612076 -0.001059832 4 15 -0.000556227 -0.000367118 -0.000553684 5 1 0.000003322 -0.000057672 -0.000123548 6 15 0.000103566 -0.000120578 -0.000359405 7 1 -0.000108922 -0.000171926 -0.000089777 8 6 -0.000097717 0.000066803 -0.000005191 9 1 0.000117980 -0.000042957 0.000040537 10 1 -0.000012964 0.000052914 0.000086389 11 6 0.000047599 0.000186798 0.000181968 12 1 -0.000043248 -0.000119799 -0.000308646 13 1 -0.000069256 -0.000149878 0.000140454 14 1 -0.000154167 0.000144759 0.000419201 15 1 -0.000121911 -0.000118121 -0.000276967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001839434 RMS 0.000495518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 19 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 17 18 19 DE= -6.27D-06 DEPred=-5.37D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 2.0654D+00 1.5020D-01 Trust test= 1.17D+00 RLast= 5.01D-02 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00352 0.01228 0.01968 0.02523 Eigenvalues --- 0.03001 0.03191 0.03805 0.04140 0.04420 Eigenvalues --- 0.05047 0.05467 0.05682 0.05881 0.07301 Eigenvalues --- 0.07864 0.08211 0.08604 0.09092 0.12069 Eigenvalues --- 0.14564 0.15330 0.18123 0.19839 0.25864 Eigenvalues --- 0.29286 0.36815 0.47036 0.51720 0.53870 Eigenvalues --- 0.59684 0.62249 0.71088 0.84481 0.88860 Eigenvalues --- 1.00067 1.03144 1.06354 27.07926 RFO step: Lambda=-1.88407398D-05 EMin= 1.73561810D-03 Quartic linear search produced a step of 1.03994. TrRot= 0.000617 -0.000922 -0.001048 0.994985 0.000366 -0.994999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.05026 0.00143 -0.00465 0.00093 -0.00333 -2.05358 Y1 0.82121 0.00146 -0.00618 -0.00006 -0.00751 0.81370 Z1 -1.20389 0.00184 -0.00766 -0.00115 -0.00969 -1.21359 X2 -5.40202 0.00009 0.01637 0.00437 0.02147 -5.38056 Y2 2.93876 -0.00015 0.01006 -0.00281 0.00651 2.94527 Z2 0.31627 0.00007 0.02031 0.00248 0.02191 0.33818 X3 -0.50050 -0.00063 -0.00944 -0.00185 -0.01141 -0.51191 Y3 3.71177 -0.00061 -0.01119 -0.00218 -0.01550 3.69627 Z3 -3.94196 -0.00106 -0.01515 -0.00408 -0.02131 -3.96326 X4 -3.09737 -0.00056 -0.00144 0.00200 0.00142 -3.09596 Y4 -2.33998 -0.00037 -0.00223 0.00013 -0.00255 -2.34253 Z4 1.38471 -0.00055 -0.00197 0.00218 0.00050 1.38521 X5 -5.41706 0.00000 -0.00519 -0.00353 -0.00795 -5.42501 Y5 -3.61401 -0.00006 0.00136 0.00564 0.00647 -3.60754 Z5 1.02859 -0.00012 0.00864 0.01423 0.02401 1.05260 X6 1.81636 0.00010 -0.00139 0.00006 -0.00099 1.81537 Y6 -0.90580 -0.00012 -0.00178 -0.00034 -0.00347 -0.90928 Z6 -1.32854 -0.00036 -0.00171 0.00080 -0.00204 -1.33058 X7 3.70689 -0.00011 -0.00719 -0.00157 -0.00823 3.69866 Y7 0.78565 -0.00017 0.00330 -0.00040 0.00178 0.78742 Z7 -0.50463 -0.00009 0.00705 -0.00495 0.00007 -0.50456 X8 2.01255 -0.00010 -0.00330 -0.00372 -0.00624 2.00631 Y8 -3.59046 0.00007 0.00265 0.00473 0.00676 -3.58370 Z8 1.06980 -0.00001 0.00325 0.00687 0.00978 1.07957 X9 3.49981 0.00012 0.00122 0.00500 0.00689 3.50670 Y9 -4.93119 -0.00004 0.00532 0.00851 0.01305 -4.91814 Z9 0.56909 0.00004 0.01181 0.02020 0.03177 0.60086 X10 2.48750 -0.00001 -0.01212 -0.01997 -0.03093 2.45656 Y10 -2.73092 0.00005 0.00674 0.01065 0.01732 -2.71360 Z10 2.89053 0.00009 0.00272 0.00935 0.01136 2.90189 X11 -0.59125 0.00005 -0.00070 -0.00188 -0.00179 -0.59304 Y11 -4.90432 0.00019 -0.00205 -0.00197 -0.00457 -4.90889 Z11 1.21447 0.00018 -0.00538 -0.00956 -0.01437 1.20010 X12 -0.95327 -0.00004 0.00391 0.00375 0.00810 -0.94517 Y12 -6.00451 -0.00012 0.00435 0.01122 0.01450 -5.99001 Z12 -0.49841 -0.00031 -0.01064 -0.02134 -0.03101 -0.52942 X13 -0.70288 -0.00007 -0.00253 -0.00719 -0.00862 -0.71150 Y13 -6.16403 -0.00015 -0.00825 -0.01551 -0.02380 -6.18783 Z13 2.84603 0.00014 -0.01014 -0.01925 -0.02840 2.81763 X14 2.84355 -0.00015 0.01561 -0.00514 0.01034 2.85389 Y14 -1.92516 0.00014 -0.00159 -0.00406 -0.00770 -1.93287 Z14 -3.58561 0.00042 0.00185 0.00731 0.00813 -3.57748 X15 -3.10774 -0.00012 0.01085 0.01905 0.03129 -3.07645 Y15 -1.69587 -0.00012 -0.00051 -0.00111 -0.00127 -1.69715 Z15 3.98055 -0.00028 -0.00298 0.00218 -0.00071 3.97984 Item Value Threshold Converged? Maximum Force 0.001839 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.031767 0.001800 NO RMS Displacement 0.014659 0.001200 NO Predicted change in Energy=-2.284132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.086710 0.430594 -0.642202 2 17 0 -2.847267 1.558568 0.178957 3 17 0 -0.270892 1.955981 -2.097268 4 15 0 -1.638309 -1.239613 0.733022 5 1 0 -2.870792 -1.909026 0.557013 6 15 0 0.960654 -0.481169 -0.704114 7 1 0 1.957244 0.416685 -0.267004 8 6 0 1.061694 -1.896412 0.571286 9 1 0 1.855667 -2.602570 0.317960 10 1 0 1.299958 -1.435977 1.535616 11 6 0 -0.313824 -2.597674 0.635065 12 1 0 -0.500163 -3.169777 -0.280155 13 1 0 -0.376512 -3.274460 1.491027 14 1 0 1.510215 -1.022829 -1.893120 15 1 0 -1.627986 -0.898092 2.106040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246373 0.000000 3 Cl 2.260439 3.460758 0.000000 4 P 2.232732 3.098126 4.482432 0.000000 5 H 3.177245 3.488222 5.361247 1.413544 0.000000 6 P 2.242062 4.409150 3.065499 3.065160 4.278925 7 H 3.067022 4.958438 3.268622 4.083060 5.421980 8 C 3.391630 5.231710 4.872156 2.783445 3.932533 9 H 4.333541 6.281081 5.579961 3.773300 4.783049 10 H 3.731375 5.292192 5.212561 3.052234 4.310057 11 C 3.376266 4.888836 5.310675 1.899523 2.649229 12 H 3.665759 5.298767 5.443149 2.459154 2.812512 13 H 4.333875 5.584292 6.343858 2.511435 2.993029 14 H 3.228197 5.472182 3.476684 4.105706 5.097227 15 H 3.100196 3.351935 5.258824 1.414893 2.228461 6 7 8 9 10 6 P 0.000000 7 H 1.410815 0.000000 8 C 1.907818 2.618236 0.000000 9 H 2.519132 3.077077 1.092348 0.000000 10 H 2.458287 2.667174 1.094853 1.775511 0.000000 11 C 2.810212 3.880443 1.545279 2.192549 2.182848 12 H 3.089069 4.347613 2.187649 2.495876 3.089260 13 H 3.795937 4.707615 2.193941 2.609626 2.488485 14 H 1.417445 2.217271 2.652851 2.739305 3.459932 15 H 3.843416 4.495982 3.253690 4.270634 3.031099 11 12 13 14 15 11 C 0.000000 12 H 1.095287 0.000000 13 H 1.092996 1.778577 0.000000 14 H 3.492704 3.354499 4.481299 0.000000 15 H 2.603722 3.482308 2.755277 5.084993 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547439 -0.031405 -0.152560 2 17 0 -1.909936 -1.752620 0.324107 3 17 0 -2.035075 1.670425 -0.169812 4 15 0 1.139008 -1.494590 -0.161431 5 1 0 1.165076 -2.521987 -1.131938 6 15 0 1.008449 1.549149 0.175929 7 1 0 0.786781 2.276208 1.364478 8 6 0 2.698386 0.718963 0.483618 9 1 0 3.521825 1.400751 0.259258 10 1 0 2.736495 0.465479 1.548041 11 6 0 2.779350 -0.561473 -0.377668 12 1 0 2.873786 -0.309286 -1.439335 13 1 0 3.630001 -1.183463 -0.087562 14 1 0 1.269340 2.562054 -0.780684 15 1 0 1.331907 -2.176425 1.063237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2414645 0.8304820 0.5198977 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0284032287 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000471 -0.000050 -0.001497 Ang= -0.18 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95715319 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001451092 0.001558864 0.002231471 2 17 -0.000065259 -0.000047783 -0.000053877 3 17 -0.000617835 -0.000618203 -0.001090241 4 15 -0.000687748 -0.000647905 -0.000870995 5 1 0.000195621 -0.000013405 -0.000135698 6 15 -0.000177690 -0.000063335 0.000026375 7 1 0.000037154 0.000039696 -0.000015321 8 6 0.000026714 -0.000166607 -0.000057914 9 1 0.000044023 0.000021843 -0.000022920 10 1 -0.000006841 -0.000008746 0.000053414 11 6 -0.000175465 -0.000224409 -0.000074204 12 1 0.000035227 0.000141815 0.000342716 13 1 0.000056324 0.000197805 -0.000147284 14 1 0.000066253 -0.000136464 -0.000053434 15 1 -0.000181571 -0.000033167 -0.000132086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231471 RMS 0.000550343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 20 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 17 18 20 19 DE= 6.91D-06 DEPred=-2.28D-06 R=-3.03D+00 Trust test=-3.03D+00 RLast= 9.83D-02 DXMaxT set to 6.14D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Energy rises -- skip Quadratic search. Quartic linear search produced a step of -0.75170. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.05358 0.00145 0.00250 0.00000 0.00250 -2.05108 Y1 0.81370 0.00156 0.00564 0.00000 0.00564 0.81935 Z1 -1.21359 0.00223 0.00729 0.00000 0.00729 -1.20630 X2 -5.38056 -0.00007 -0.01614 0.00000 -0.01614 -5.39669 Y2 2.94527 -0.00005 -0.00489 0.00000 -0.00489 2.94038 Z2 0.33818 -0.00005 -0.01647 0.00000 -0.01647 0.32171 X3 -0.51191 -0.00062 0.00858 0.00000 0.00858 -0.50333 Y3 3.69627 -0.00062 0.01165 0.00000 0.01165 3.70792 Z3 -3.96326 -0.00109 0.01602 0.00000 0.01602 -3.94725 X4 -3.09596 -0.00069 -0.00107 0.00000 -0.00107 -3.09702 Y4 -2.34253 -0.00065 0.00192 0.00000 0.00192 -2.34061 Z4 1.38521 -0.00087 -0.00037 0.00000 -0.00037 1.38484 X5 -5.42501 0.00020 0.00597 0.00000 0.00597 -5.41904 Y5 -3.60754 -0.00001 -0.00487 0.00000 -0.00487 -3.61240 Z5 1.05260 -0.00014 -0.01805 0.00000 -0.01805 1.03455 X6 1.81537 -0.00018 0.00074 0.00000 0.00074 1.81612 Y6 -0.90928 -0.00006 0.00261 0.00000 0.00261 -0.90666 Z6 -1.33058 0.00003 0.00153 0.00000 0.00153 -1.32905 X7 3.69866 0.00004 0.00619 0.00000 0.00619 3.70484 Y7 0.78742 0.00004 -0.00133 0.00000 -0.00133 0.78609 Z7 -0.50456 -0.00002 -0.00005 0.00000 -0.00005 -0.50462 X8 2.00631 0.00003 0.00469 0.00000 0.00469 2.01100 Y8 -3.58370 -0.00017 -0.00508 0.00000 -0.00508 -3.58878 Z8 1.07957 -0.00006 -0.00735 0.00000 -0.00735 1.07223 X9 3.50670 0.00004 -0.00518 0.00000 -0.00518 3.50152 Y9 -4.91814 0.00002 -0.00981 0.00000 -0.00981 -4.92795 Z9 0.60086 -0.00002 -0.02388 0.00000 -0.02388 0.57698 X10 2.45656 -0.00001 0.02325 0.00000 0.02325 2.47982 Y10 -2.71360 -0.00001 -0.01302 0.00000 -0.01302 -2.72662 Z10 2.90189 0.00005 -0.00854 0.00000 -0.00854 2.89335 X11 -0.59304 -0.00018 0.00135 0.00000 0.00135 -0.59169 Y11 -4.90889 -0.00022 0.00343 0.00000 0.00343 -4.90546 Z11 1.20010 -0.00007 0.01080 0.00000 0.01080 1.21090 X12 -0.94517 0.00004 -0.00609 0.00000 -0.00609 -0.95126 Y12 -5.99001 0.00014 -0.01090 0.00000 -0.01090 -6.00091 Z12 -0.52942 0.00034 0.02331 0.00000 0.02331 -0.50611 X13 -0.71150 0.00006 0.00648 0.00000 0.00648 -0.70502 Y13 -6.18783 0.00020 0.01789 0.00000 0.01789 -6.16994 Z13 2.81763 -0.00015 0.02135 0.00000 0.02135 2.83898 X14 2.85389 0.00007 -0.00778 0.00000 -0.00778 2.84612 Y14 -1.93287 -0.00014 0.00579 0.00000 0.00579 -1.92708 Z14 -3.57748 -0.00005 -0.00611 0.00000 -0.00611 -3.58359 X15 -3.07645 -0.00018 -0.02352 0.00000 -0.02352 -3.09997 Y15 -1.69715 -0.00003 0.00096 0.00000 0.00096 -1.69619 Z15 3.97984 -0.00013 0.00053 0.00000 0.00053 3.98037 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.023879 0.001800 NO RMS Displacement 0.011019 0.001200 NO Predicted change in Energy=-1.878555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.085386 0.433580 -0.638346 2 17 0 -2.855806 1.555980 0.170240 3 17 0 -0.266352 1.962147 -2.088793 4 15 0 -1.638873 -1.238600 0.732824 5 1 0 -2.867631 -1.911601 0.547461 6 15 0 0.961048 -0.479786 -0.703302 7 1 0 1.960518 0.415979 -0.267032 8 6 0 1.064177 -1.899101 0.567397 9 1 0 1.852927 -2.607759 0.305323 10 1 0 1.312262 -1.442867 1.531095 11 6 0 -0.313111 -2.595857 0.640780 12 1 0 -0.503383 -3.175544 -0.267820 13 1 0 -0.373082 -3.264992 1.502324 14 1 0 1.506101 -1.019765 -1.896354 15 1 0 -1.640432 -0.897584 2.106322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246771 0.000000 3 Cl 2.260781 3.460270 0.000000 4 P 2.232182 3.099533 4.482199 0.000000 5 H 3.175281 3.488059 5.359329 1.413200 0.000000 6 P 2.241952 4.413139 3.064169 3.065591 4.274726 7 H 3.068504 4.968681 3.266252 4.085702 5.421443 8 C 3.393499 5.240380 4.871846 2.787492 3.931878 9 H 4.332890 6.287061 5.577381 3.774921 4.777754 10 H 3.738482 5.312043 5.214377 3.064011 4.319577 11 C 3.377878 4.891263 5.313017 1.899543 2.646221 12 H 3.674478 5.302180 5.456005 2.458125 2.802124 13 H 4.332353 5.583918 6.342751 2.510105 2.994362 14 H 3.226546 5.470969 3.474251 4.105037 5.088923 15 H 3.100529 3.353435 5.259767 1.415200 2.228070 6 7 8 9 10 6 P 0.000000 7 H 1.411265 0.000000 8 C 1.907817 2.619026 0.000000 9 H 2.518143 3.079312 1.092248 0.000000 10 H 2.458334 2.666234 1.094719 1.775334 0.000000 11 C 2.812080 3.881323 1.545243 2.191893 2.182632 12 H 3.098598 4.355439 2.187267 2.490596 3.087853 13 H 3.795004 4.703813 2.192136 2.611490 2.482207 14 H 1.418462 2.218681 2.653036 2.736677 3.458902 15 H 3.851784 4.508337 3.268981 4.286240 3.057224 11 12 13 14 15 11 C 0.000000 12 H 1.094438 0.000000 13 H 1.092518 1.777186 0.000000 14 H 3.497235 3.367125 4.485910 0.000000 15 H 2.606477 3.481168 2.752383 5.092840 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547209 -0.030804 -0.149052 2 17 0 -1.917118 -1.749515 0.317165 3 17 0 -2.030882 1.674936 -0.166216 4 15 0 1.135501 -1.497452 -0.157261 5 1 0 1.160691 -2.520827 -1.131532 6 15 0 1.012086 1.548067 0.170506 7 1 0 0.794476 2.282372 1.355879 8 6 0 2.702773 0.718836 0.476645 9 1 0 3.524794 1.397986 0.239911 10 1 0 2.747373 0.476867 1.543356 11 6 0 2.779826 -0.570781 -0.371133 12 1 0 2.882197 -0.330657 -1.433986 13 1 0 3.625546 -1.193156 -0.069464 14 1 0 1.270766 2.555681 -0.793771 15 1 0 1.322622 -2.185476 1.065196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2415832 0.8302309 0.5192452 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.8556320328 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000115 -0.000012 -0.000372 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000356 0.000038 0.001126 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95716119 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001436326 0.001481071 0.001934856 2 17 0.000047640 -0.000122957 0.000040065 3 17 -0.000623032 -0.000612958 -0.001068005 4 15 -0.000583706 -0.000435427 -0.000636820 5 1 0.000046402 -0.000049321 -0.000127287 6 15 0.000032400 -0.000105520 -0.000263271 7 1 -0.000072218 -0.000119351 -0.000070828 8 6 -0.000071700 0.000012610 -0.000023692 9 1 0.000107971 -0.000033813 0.000022184 10 1 -0.000008776 0.000042480 0.000088327 11 6 -0.000010337 0.000093305 0.000119910 12 1 -0.000025259 -0.000059232 -0.000157039 13 1 -0.000039624 -0.000070301 0.000075934 14 1 -0.000099298 0.000074503 0.000300321 15 1 -0.000136790 -0.000095087 -0.000234655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001934856 RMS 0.000500398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 21 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 16 17 18 19 21 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00216 0.00372 0.01065 0.01884 0.02522 Eigenvalues --- 0.02995 0.03194 0.03793 0.04126 0.04425 Eigenvalues --- 0.05038 0.05469 0.05684 0.05875 0.07293 Eigenvalues --- 0.07871 0.08156 0.08602 0.09107 0.12065 Eigenvalues --- 0.14553 0.15328 0.18130 0.19834 0.25857 Eigenvalues --- 0.29278 0.36823 0.47041 0.51713 0.53857 Eigenvalues --- 0.59683 0.62264 0.71066 0.84474 0.88867 Eigenvalues --- 1.00064 1.03139 1.06354 27.07970 RFO step: Lambda=-5.10603252D-06 EMin= 2.16256443D-03 Skip linear search -- no minimum in search direction. TrRot= 0.000376 -0.000034 0.000531 -0.739132 0.000242 0.739130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.05108 0.00144 0.00000 0.00204 0.00221 -2.04888 Y1 0.81935 0.00148 0.00000 0.00050 0.00067 0.82001 Z1 -1.20630 0.00193 0.00000 -0.00032 0.00071 -1.20559 X2 -5.39669 0.00005 0.00000 0.00031 0.00076 -5.39594 Y2 2.94038 -0.00012 0.00000 -0.00319 -0.00326 2.93711 Z2 0.32171 0.00004 0.00000 0.00218 0.00415 0.32586 X3 -0.50333 -0.00062 0.00000 -0.00080 -0.00112 -0.50446 Y3 3.70792 -0.00061 0.00000 0.00199 0.00260 3.71052 Z3 -3.94725 -0.00107 0.00000 0.00026 0.00149 -3.94576 X4 -3.09702 -0.00058 0.00000 0.00020 0.00082 -3.09620 Y4 -2.34061 -0.00044 0.00000 0.00113 0.00087 -2.33974 Z4 1.38484 -0.00064 0.00000 0.00027 0.00097 1.38581 X5 -5.41904 0.00005 0.00000 0.00090 0.00145 -5.41758 Y5 -3.61240 -0.00005 0.00000 0.00209 0.00190 -3.61050 Z5 1.03455 -0.00013 0.00000 -0.00496 -0.00405 1.03050 X6 1.81612 0.00003 0.00000 -0.00007 0.00006 1.81618 Y6 -0.90666 -0.00011 0.00000 -0.00213 -0.00195 -0.90862 Z6 -1.32905 -0.00026 0.00000 -0.00209 -0.00203 -1.33108 X7 3.70484 -0.00007 0.00000 0.00134 0.00163 3.70647 Y7 0.78609 -0.00012 0.00000 -0.00382 -0.00378 0.78231 Z7 -0.50462 -0.00007 0.00000 -0.00501 -0.00501 -0.50963 X8 2.01100 -0.00007 0.00000 -0.00073 -0.00017 2.01084 Y8 -3.58878 0.00001 0.00000 0.00167 0.00146 -3.58732 Z8 1.07223 -0.00002 0.00000 0.00173 0.00131 1.07354 X9 3.50152 0.00011 0.00000 0.00092 0.00138 3.50291 Y9 -4.92795 -0.00003 0.00000 0.00196 0.00182 -4.92613 Z9 0.57698 0.00002 0.00000 0.00620 0.00530 0.58228 X10 2.47982 -0.00001 0.00000 -0.00374 -0.00285 2.47696 Y10 -2.72662 0.00004 0.00000 0.00536 0.00485 -2.72177 Z10 2.89335 0.00009 0.00000 0.00074 0.00038 2.89373 X11 -0.59169 -0.00001 0.00000 -0.00017 0.00041 -0.59128 Y11 -4.90546 0.00009 0.00000 0.00060 0.00038 -4.90508 Z11 1.21090 0.00012 0.00000 0.00031 0.00015 1.21105 X12 -0.95126 -0.00003 0.00000 0.00088 0.00115 -0.95010 Y12 -6.00091 -0.00006 0.00000 0.00247 0.00252 -5.99839 Z12 -0.50611 -0.00016 0.00000 -0.00155 -0.00182 -0.50793 X13 -0.70502 -0.00004 0.00000 -0.00084 0.00003 -0.70499 Y13 -6.16994 -0.00007 0.00000 -0.00136 -0.00185 -6.17180 Z13 2.83898 0.00008 0.00000 -0.00098 -0.00132 2.83766 X14 2.84612 -0.00010 0.00000 -0.00247 -0.00274 2.84338 Y14 -1.92708 0.00007 0.00000 -0.00506 -0.00452 -1.93160 Z14 -3.58359 0.00030 0.00000 -0.00032 -0.00061 -3.58420 X15 -3.09997 -0.00014 0.00000 -0.00411 -0.00302 -3.10299 Y15 -1.69619 -0.00010 0.00000 -0.00102 -0.00170 -1.69788 Z15 3.98037 -0.00023 0.00000 -0.00043 0.00038 3.98076 Item Value Threshold Converged? Maximum Force 0.001935 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.005302 0.001800 NO RMS Displacement 0.002333 0.001200 NO Predicted change in Energy=-2.305770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.084218 0.433932 -0.637972 2 17 0 -2.855406 1.554253 0.172436 3 17 0 -0.266947 1.963524 -2.088005 4 15 0 -1.638441 -1.238137 0.733337 5 1 0 -2.866862 -1.910594 0.545319 6 15 0 0.961082 -0.480820 -0.704375 7 1 0 1.961381 0.413980 -0.269685 8 6 0 1.064088 -1.898331 0.568093 9 1 0 1.853659 -2.606796 0.308129 10 1 0 1.310753 -1.440301 1.531298 11 6 0 -0.312892 -2.595658 0.640861 12 1 0 -0.502774 -3.174212 -0.268785 13 1 0 -0.373066 -3.265973 1.501624 14 1 0 1.504651 -1.022156 -1.896677 15 1 0 -1.642032 -0.898481 2.106525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246995 0.000000 3 Cl 2.260571 3.460812 0.000000 4 P 2.232368 3.097266 4.482366 0.000000 5 H 3.174083 3.484873 5.357494 1.413000 0.000000 6 P 2.241525 4.413151 3.065503 3.065626 4.273072 7 H 3.067850 4.969621 3.266928 4.085861 5.420314 8 C 3.392531 5.238255 4.872415 2.786902 3.931036 9 H 4.332696 6.285542 5.579091 3.774757 4.777476 10 H 3.735555 5.307612 5.212918 3.061920 4.318078 11 C 3.377688 4.889332 5.313659 1.899604 2.645979 12 H 3.673294 5.299806 5.455411 2.458124 2.801502 13 H 4.332772 5.582413 6.343843 2.510688 2.995095 14 H 3.225954 5.470760 3.476989 4.103980 5.085548 15 H 3.101410 3.350953 5.260800 1.414576 2.227543 6 7 8 9 10 6 P 0.000000 7 H 1.410751 0.000000 8 C 1.907648 2.617973 0.000000 9 H 2.518259 3.077427 1.092211 0.000000 10 H 2.457866 2.665561 1.094714 1.775274 0.000000 11 C 2.811621 3.880636 1.545198 2.191981 2.182648 12 H 3.096284 4.352836 2.187075 2.491499 3.087981 13 H 3.795189 4.704172 2.192565 2.610986 2.483789 14 H 1.417779 2.217699 2.652710 2.737528 3.458823 15 H 3.853803 4.511486 3.269489 4.286306 3.056696 11 12 13 14 15 11 C 0.000000 12 H 1.094639 0.000000 13 H 1.092637 1.777524 0.000000 14 H 3.495493 3.363203 4.484305 0.000000 15 H 2.606759 3.481229 2.753397 5.093382 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547172 -0.030088 -0.148726 2 17 0 -1.914597 -1.751272 0.316745 3 17 0 -2.032724 1.673741 -0.165495 4 15 0 1.135603 -1.496944 -0.157236 5 1 0 1.159988 -2.518203 -1.133456 6 15 0 1.011870 1.548724 0.169355 7 1 0 0.794447 2.283976 1.353563 8 6 0 2.701758 0.719086 0.477740 9 1 0 3.524530 1.398102 0.243415 10 1 0 2.743975 0.476169 1.544327 11 6 0 2.779706 -0.569746 -0.371068 12 1 0 2.881026 -0.328187 -1.433903 13 1 0 3.626192 -1.191924 -0.070716 14 1 0 1.271285 2.554866 -0.795258 15 1 0 1.322941 -2.187036 1.063297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2414378 0.8305076 0.5193038 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9157907566 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 -0.000037 -0.000270 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95716457 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001349045 0.001462164 0.002019994 2 17 0.000038752 -0.000059497 0.000019231 3 17 -0.000611068 -0.000625100 -0.001074303 4 15 -0.000542054 -0.000534933 -0.000930756 5 1 -0.000021539 -0.000093546 -0.000121800 6 15 -0.000121824 -0.000074672 -0.000082849 7 1 0.000070066 0.000033873 -0.000011075 8 6 -0.000073247 -0.000020123 -0.000007546 9 1 0.000122706 -0.000047773 -0.000004879 10 1 -0.000001374 0.000033660 0.000109547 11 6 -0.000044248 0.000025544 0.000052303 12 1 -0.000026216 -0.000028353 -0.000034650 13 1 -0.000024063 0.000000457 0.000018759 14 1 -0.000007090 -0.000052360 0.000066956 15 1 -0.000107844 -0.000019342 -0.000018933 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019994 RMS 0.000506198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 22 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 16 17 18 20 19 21 22 DE= -3.38D-06 DEPred=-2.31D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 1.0327D+00 4.6958D-02 Trust test= 1.47D+00 RLast= 1.57D-02 DXMaxT set to 6.14D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00150 0.00397 0.00584 0.01811 0.02521 Eigenvalues --- 0.02981 0.03201 0.03777 0.04129 0.04421 Eigenvalues --- 0.05031 0.05448 0.05674 0.05858 0.07275 Eigenvalues --- 0.07861 0.08092 0.08601 0.09111 0.12065 Eigenvalues --- 0.14535 0.15336 0.18133 0.19836 0.25840 Eigenvalues --- 0.29240 0.36823 0.47041 0.51720 0.53839 Eigenvalues --- 0.59670 0.62281 0.71022 0.84481 0.88873 Eigenvalues --- 1.00058 1.03135 1.06353 27.08414 RFO step: Lambda=-7.29361992D-06 EMin= 1.49779187D-03 Quartic linear search produced a step of 1.48781. TrRot= 0.000898 -0.000659 -0.000683 -0.017264 0.001142 0.016763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04888 0.00135 0.00328 -0.00072 0.00249 -2.04639 Y1 0.82001 0.00146 0.00099 -0.00232 -0.00093 0.81908 Z1 -1.20559 0.00202 0.00105 -0.00459 -0.00187 -1.20746 X2 -5.39594 0.00004 0.00112 0.01096 0.01485 -5.38109 Y2 2.93711 -0.00006 -0.00486 0.00360 0.00078 2.93790 Z2 0.32586 0.00002 0.00618 0.01292 0.02462 0.35048 X3 -0.50446 -0.00061 -0.00167 -0.00625 -0.00967 -0.51412 Y3 3.71052 -0.00063 0.00387 -0.00097 0.00258 3.71311 Z3 -3.94576 -0.00107 0.00221 -0.00470 -0.00251 -3.94826 X4 -3.09620 -0.00054 0.00122 -0.00219 0.00033 -3.09587 Y4 -2.33974 -0.00053 0.00130 -0.00207 0.00009 -2.33965 Z4 1.38581 -0.00093 0.00144 -0.00393 0.00032 1.38612 X5 -5.41758 -0.00002 0.00216 -0.00155 0.00086 -5.41672 Y5 -3.61050 -0.00009 0.00283 -0.00315 0.00172 -3.60878 Z5 1.03050 -0.00012 -0.00602 -0.00904 -0.00964 1.02087 X6 1.81618 -0.00012 0.00010 0.00023 -0.00076 1.81543 Y6 -0.90862 -0.00007 -0.00291 -0.00223 -0.00668 -0.91530 Z6 -1.33108 -0.00008 -0.00302 -0.00180 -0.00759 -1.33866 X7 3.70647 0.00007 0.00242 -0.00286 0.00026 3.70674 Y7 0.78231 0.00003 -0.00562 0.00247 -0.00566 0.77665 Z7 -0.50963 -0.00001 -0.00746 0.00094 -0.01142 -0.52105 X8 2.01084 -0.00007 -0.00025 -0.00226 -0.00217 2.00866 Y8 -3.58732 -0.00002 0.00217 0.00492 0.00539 -3.58193 Z8 1.07354 -0.00001 0.00196 0.00642 0.00533 1.07887 X9 3.50291 0.00012 0.00206 0.00414 0.00532 3.50823 Y9 -4.92613 -0.00005 0.00271 0.00802 0.00830 -4.91783 Z9 0.58228 0.00000 0.00789 0.01710 0.02021 0.60249 X10 2.47696 0.00000 -0.00424 -0.01292 -0.01431 2.46265 Y10 -2.72177 0.00003 0.00721 0.01208 0.01735 -2.70443 Z10 2.89373 0.00011 0.00057 0.00583 0.00285 2.89659 X11 -0.59128 -0.00004 0.00062 0.00020 0.00063 -0.59065 Y11 -4.90508 0.00003 0.00056 -0.00018 -0.00001 -4.90509 Z11 1.21105 0.00005 0.00023 -0.00238 -0.00226 1.20879 X12 -0.95010 -0.00003 0.00171 0.00606 0.00508 -0.94502 Y12 -5.99839 -0.00003 0.00374 0.00421 0.00778 -5.99061 Z12 -0.50793 -0.00003 -0.00271 -0.00560 -0.00804 -0.51597 X13 -0.70499 -0.00002 0.00004 -0.00193 -0.00086 -0.70585 Y13 -6.17180 0.00000 -0.00276 -0.00426 -0.00738 -6.17917 Z13 2.83766 0.00002 -0.00197 -0.00647 -0.00843 2.82923 X14 2.84338 -0.00001 -0.00408 0.01191 0.00366 2.84704 Y14 -1.93160 -0.00005 -0.00672 -0.00894 -0.01768 -1.94927 Z14 -3.58420 0.00007 -0.00091 0.00247 -0.00241 -3.58661 X15 -3.10299 -0.00011 -0.00450 -0.00582 -0.00573 -3.10872 Y15 -1.69788 -0.00002 -0.00252 -0.00397 -0.00567 -1.70355 Z15 3.98076 -0.00002 0.00057 -0.00257 0.00084 3.98159 Item Value Threshold Converged? Maximum Force 0.002020 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.024619 0.001800 NO RMS Displacement 0.008257 0.001200 NO Predicted change in Energy=-6.106881D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.082901 0.433438 -0.638962 2 17 0 -2.847548 1.554667 0.185464 3 17 0 -0.272063 1.964891 -2.089331 4 15 0 -1.638265 -1.238087 0.733505 5 1 0 -2.866407 -1.909683 0.540219 6 15 0 0.960682 -0.484356 -0.708391 7 1 0 1.961521 0.410985 -0.275730 8 6 0 1.062939 -1.895476 0.570914 9 1 0 1.856476 -2.602402 0.318822 10 1 0 1.303180 -1.431121 1.532807 11 6 0 -0.312559 -2.595662 0.639665 12 1 0 -0.500085 -3.170096 -0.273038 13 1 0 -0.373521 -3.269877 1.497161 14 1 0 1.506589 -1.031512 -1.897955 15 1 0 -1.645063 -0.901480 2.106969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247402 0.000000 3 Cl 2.259729 3.460650 0.000000 4 P 2.232956 3.092280 4.482631 0.000000 5 H 3.171999 3.482518 5.353267 1.413058 0.000000 6 P 2.241294 4.411259 3.070092 3.066219 4.270502 7 H 3.066096 4.964660 3.269964 4.086129 5.418501 8 C 3.390025 5.229146 4.874584 2.784797 3.929491 9 H 4.332853 6.279081 5.584805 3.774457 4.778546 10 H 3.726466 5.287610 5.209047 3.054218 4.312738 11 C 3.376945 4.884434 5.314856 1.899818 2.646241 12 H 3.668655 5.295677 5.451514 2.457893 2.801697 13 H 4.333680 5.578314 6.346339 2.512154 2.996723 14 H 3.230572 5.476081 3.489793 4.105771 5.083204 15 H 3.104540 3.342276 5.264042 1.414127 2.227748 6 7 8 9 10 6 P 0.000000 7 H 1.410853 0.000000 8 C 1.907443 2.616107 0.000000 9 H 2.518677 3.073277 1.092244 0.000000 10 H 2.456957 2.664127 1.094797 1.775329 0.000000 11 C 2.809984 3.879344 1.544986 2.192647 2.182767 12 H 3.088134 4.345532 2.186311 2.495186 3.088183 13 H 3.795219 4.705774 2.193246 2.609002 2.488698 14 H 1.418611 2.217966 2.653031 2.739383 3.459941 15 H 3.858775 4.517440 3.268144 4.283851 3.049970 11 12 13 14 15 11 C 0.000000 12 H 1.094608 0.000000 13 H 1.092512 1.777521 0.000000 14 H 3.492188 3.352706 4.480168 0.000000 15 H 2.607450 3.481670 2.756445 5.097963 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547123 -0.028842 -0.150865 2 17 0 -1.905822 -1.755587 0.321470 3 17 0 -2.039430 1.667969 -0.165881 4 15 0 1.137353 -1.494625 -0.161411 5 1 0 1.161911 -2.509538 -1.144306 6 15 0 1.010055 1.551035 0.169422 7 1 0 0.789242 2.283850 1.354635 8 6 0 2.697480 0.719643 0.485209 9 1 0 3.522474 1.399878 0.262359 10 1 0 2.730506 0.469831 1.550612 11 6 0 2.779933 -0.563434 -0.371468 12 1 0 2.878433 -0.314120 -1.432744 13 1 0 3.628894 -1.184783 -0.076892 14 1 0 1.275868 2.560133 -0.791579 15 1 0 1.325796 -2.191562 1.054534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2412396 0.8308228 0.5197210 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0289614098 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000340 -0.000052 -0.001121 Ang= -0.13 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95716554 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001211513 0.001508662 0.002338214 2 17 0.000012609 0.000039632 -0.000097419 3 17 -0.000568421 -0.000662647 -0.001124592 4 15 -0.000551972 -0.000830316 -0.001264734 5 1 -0.000007442 -0.000097704 -0.000058067 6 15 0.000192711 -0.000069239 -0.000191682 7 1 0.000049015 0.000054931 -0.000071643 8 6 0.000017127 -0.000035898 -0.000010228 9 1 0.000069017 -0.000054927 -0.000048785 10 1 -0.000000997 -0.000028849 0.000119585 11 6 -0.000084842 0.000124840 -0.000020128 12 1 -0.000063991 -0.000131101 -0.000034082 13 1 -0.000024513 0.000037877 0.000123250 14 1 -0.000182434 0.000074393 0.000277414 15 1 -0.000067381 0.000070346 0.000062897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002338214 RMS 0.000561033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 23 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 16 17 18 20 19 21 22 23 DE= -9.63D-07 DEPred=-6.11D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 5.54D-02 DXMaxT set to 6.14D-01 ITU= 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00173 0.00317 0.00483 0.01809 0.02534 Eigenvalues --- 0.02968 0.03200 0.03771 0.04128 0.04425 Eigenvalues --- 0.05031 0.05437 0.05672 0.05853 0.07274 Eigenvalues --- 0.07855 0.08083 0.08600 0.09139 0.12064 Eigenvalues --- 0.14541 0.15330 0.18135 0.19835 0.25827 Eigenvalues --- 0.29223 0.36821 0.47042 0.51717 0.53833 Eigenvalues --- 0.59670 0.62281 0.71008 0.84483 0.88876 Eigenvalues --- 1.00058 1.03130 1.06353 27.09399 RFO step: Lambda=-6.07921955D-06 EMin= 1.73139935D-03 Quartic linear search produced a step of -0.53079. TrRot= 0.000670 0.001166 0.002607 1.383314 -0.000824 -1.383288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04639 0.00121 -0.00132 0.00394 0.00346 -2.04293 Y1 0.81908 0.00151 0.00050 0.00244 0.00503 0.82410 Z1 -1.20746 0.00234 0.00099 0.00178 0.00574 -1.20173 X2 -5.38109 0.00001 -0.00788 -0.00417 -0.01151 -5.39260 Y2 2.93790 0.00004 -0.00042 -0.00523 -0.00489 2.93300 Z2 0.35048 -0.00010 -0.01307 -0.00174 -0.01065 0.33982 X3 -0.51412 -0.00057 0.00513 0.00153 0.00784 -0.50629 Y3 3.71311 -0.00066 -0.00137 0.00791 0.01088 3.72399 Z3 -3.94826 -0.00112 0.00133 0.00668 0.01355 -3.93471 X4 -3.09587 -0.00055 -0.00018 -0.00070 -0.00036 -3.09623 Y4 -2.33965 -0.00083 -0.00005 0.00158 0.00150 -2.33815 Z4 1.38612 -0.00126 -0.00017 -0.00077 -0.00070 1.38542 X5 -5.41672 -0.00001 -0.00046 0.00504 0.00520 -5.41153 Y5 -3.60878 -0.00010 -0.00091 -0.00370 -0.00441 -3.61318 Z5 1.02087 -0.00006 0.00512 -0.02049 -0.01653 1.00434 X6 1.81543 0.00019 0.00040 -0.00039 0.00091 1.81633 Y6 -0.91530 -0.00007 0.00355 -0.00422 0.00163 -0.91367 Z6 -1.33866 -0.00019 0.00403 -0.00586 0.00031 -1.33835 X7 3.70674 0.00005 -0.00014 0.00485 0.00544 3.71217 Y7 0.77665 0.00005 0.00300 -0.00745 -0.00276 0.77389 Z7 -0.52105 -0.00007 0.00606 -0.01367 -0.00380 -0.52486 X8 2.00866 0.00002 0.00115 0.00207 0.00382 2.01248 Y8 -3.58193 -0.00004 -0.00286 -0.00047 -0.00299 -3.58492 Z8 1.07887 -0.00001 -0.00283 -0.00234 -0.00516 1.07371 X9 3.50823 0.00007 -0.00283 -0.00112 -0.00323 3.50500 Y9 -4.91783 -0.00005 -0.00441 -0.00314 -0.00676 -4.92459 Z9 0.60249 -0.00005 -0.01073 -0.00472 -0.01629 0.58619 X10 2.46265 0.00000 0.00760 0.00910 0.01699 2.47965 Y10 -2.70443 -0.00003 -0.00921 0.00240 -0.00792 -2.71235 Z10 2.89659 0.00012 -0.00151 -0.00545 -0.00617 2.89041 X11 -0.59065 -0.00008 -0.00033 0.00117 0.00145 -0.58920 Y11 -4.90509 0.00012 0.00000 0.00231 0.00248 -4.90261 Z11 1.20879 -0.00002 0.00120 0.00888 0.00863 1.21742 X12 -0.94502 -0.00006 -0.00270 -0.00232 -0.00411 -0.94914 Y12 -5.99061 -0.00013 -0.00413 -0.00727 -0.00985 -6.00047 Z12 -0.51597 -0.00003 0.00427 0.01544 0.01731 -0.49866 X13 -0.70585 -0.00002 0.00046 0.00382 0.00467 -0.70118 Y13 -6.17917 0.00004 0.00392 0.01086 0.01362 -6.16555 Z13 2.82923 0.00012 0.00448 0.01611 0.01809 2.84731 X14 2.84704 -0.00018 -0.00194 -0.01019 -0.01086 2.83618 Y14 -1.94927 0.00007 0.00938 -0.00923 0.00431 -1.94497 Z14 -3.58661 0.00028 0.00128 -0.00653 -0.00379 -3.59040 X15 -3.10872 -0.00007 0.00304 -0.02282 -0.01968 -3.12840 Y15 -1.70355 0.00007 0.00301 -0.00073 0.00014 -1.70341 Z15 3.98159 0.00006 -0.00045 -0.00082 -0.00052 3.98107 Item Value Threshold Converged? Maximum Force 0.002338 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.019680 0.001800 NO RMS Displacement 0.008707 0.001200 NO Predicted change in Energy=-2.726179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.081072 0.436097 -0.635927 2 17 0 -2.853641 1.552079 0.179827 3 17 0 -0.267916 1.970649 -2.082159 4 15 0 -1.638453 -1.237295 0.733133 5 1 0 -2.863657 -1.912014 0.531472 6 15 0 0.961162 -0.483495 -0.708225 7 1 0 1.964398 0.409525 -0.277743 8 6 0 1.064960 -1.897056 0.568184 9 1 0 1.854764 -2.605981 0.310200 10 1 0 1.312172 -1.435311 1.529540 11 6 0 -0.311794 -2.594349 0.644231 12 1 0 -0.502261 -3.175311 -0.263880 13 1 0 -0.371049 -3.262670 1.506734 14 1 0 1.500842 -1.029232 -1.899959 15 1 0 -1.655477 -0.901405 2.106693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247859 0.000000 3 Cl 2.260013 3.460890 0.000000 4 P 2.232765 3.092481 4.482761 0.000000 5 H 3.170814 3.481910 5.352010 1.413167 0.000000 6 P 2.240892 4.414173 3.069389 3.066549 4.266938 7 H 3.066576 4.972756 3.267453 4.088327 5.417978 8 C 3.391009 5.234767 4.874425 2.787639 3.928817 9 H 4.332267 6.282957 5.583431 3.775545 4.774312 10 H 3.730822 5.300964 5.209761 3.062623 4.319830 11 C 3.378490 4.885645 5.317361 1.899874 2.643918 12 H 3.676371 5.298497 5.462779 2.457818 2.793688 13 H 4.333129 5.577253 6.346528 2.511357 2.998083 14 H 3.226647 5.472678 3.487261 4.102638 5.073462 15 H 3.104966 3.341855 5.265026 1.414134 2.227633 6 7 8 9 10 6 P 0.000000 7 H 1.410419 0.000000 8 C 1.907393 2.616276 0.000000 9 H 2.518067 3.074244 1.092209 0.000000 10 H 2.456980 2.663661 1.094773 1.775292 0.000000 11 C 2.811628 3.879992 1.545137 2.192187 2.182751 12 H 3.095952 4.351511 2.186880 2.491841 3.088061 13 H 3.795345 4.703582 2.192692 2.610973 2.484551 14 H 1.417503 2.217316 2.652328 2.737920 3.458607 15 H 3.865903 4.528528 3.280107 4.295900 3.070032 11 12 13 14 15 11 C 0.000000 12 H 1.094741 0.000000 13 H 1.092738 1.777617 0.000000 14 H 3.494015 3.360778 4.483055 0.000000 15 H 2.609662 3.481402 2.754138 5.102151 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.546981 -0.028205 -0.148128 2 17 0 -1.909664 -1.754615 0.316063 3 17 0 -2.037438 1.670613 -0.162727 4 15 0 1.135267 -1.496258 -0.158370 5 1 0 1.159791 -2.507479 -1.145218 6 15 0 1.012086 1.550741 0.164665 7 1 0 0.793949 2.289913 1.345902 8 6 0 2.700031 0.720552 0.480537 9 1 0 3.524154 1.398904 0.249061 10 1 0 2.737144 0.479293 1.547751 11 6 0 2.780736 -0.569522 -0.366013 12 1 0 2.885918 -0.329241 -1.428868 13 1 0 3.626195 -1.191470 -0.061948 14 1 0 1.275099 2.553082 -0.802522 15 1 0 1.319046 -2.198662 1.055150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2411293 0.8307479 0.5192275 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9044727443 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000254 0.000027 0.000601 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95716973 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001147646 0.001428924 0.002181955 2 17 0.000086450 0.000011098 -0.000044133 3 17 -0.000573343 -0.000676369 -0.001097853 4 15 -0.000612793 -0.000771620 -0.001255119 5 1 -0.000000983 -0.000035743 -0.000023488 6 15 -0.000158772 0.000007579 0.000087902 7 1 0.000187852 0.000126945 -0.000001055 8 6 -0.000076041 -0.000022425 0.000038340 9 1 0.000114883 -0.000065577 -0.000013921 10 1 -0.000010300 -0.000003956 0.000097530 11 6 -0.000034458 0.000014192 0.000034911 12 1 -0.000015376 -0.000016515 0.000016774 13 1 -0.000031225 0.000053622 -0.000031247 14 1 0.000004591 -0.000086016 -0.000059082 15 1 -0.000028129 0.000035862 0.000068485 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181955 RMS 0.000533631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 24 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 17 18 20 19 21 22 23 24 DE= -4.19D-06 DEPred=-2.73D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 5.84D-02 DXNew= 1.0327D+00 1.7523D-01 Trust test= 1.54D+00 RLast= 5.84D-02 DXMaxT set to 6.14D-01 ITU= 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00204 0.00282 0.00485 0.01803 0.02540 Eigenvalues --- 0.02970 0.03200 0.03771 0.04128 0.04419 Eigenvalues --- 0.05027 0.05430 0.05669 0.05854 0.07275 Eigenvalues --- 0.07851 0.08080 0.08600 0.09141 0.12062 Eigenvalues --- 0.14541 0.15321 0.18134 0.19834 0.25831 Eigenvalues --- 0.29224 0.36830 0.47043 0.51715 0.53824 Eigenvalues --- 0.59682 0.62287 0.70996 0.84481 0.88875 Eigenvalues --- 1.00060 1.03132 1.06352 27.09457 RFO step: Lambda=-3.53027342D-06 EMin= 2.04449851D-03 Quartic linear search produced a step of -0.11667. TrRot= 0.000985 0.000049 0.000467 -0.441404 0.000767 0.441006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04293 0.00115 -0.00040 0.00001 0.00009 -2.04284 Y1 0.82410 0.00143 -0.00059 -0.00082 -0.00015 0.82396 Z1 -1.20173 0.00218 -0.00067 -0.00273 -0.00124 -1.20297 X2 -5.39260 0.00009 0.00134 0.00723 0.01097 -5.38163 Y2 2.93300 0.00001 0.00057 0.00197 0.00462 2.93763 Z2 0.33982 -0.00004 0.00124 0.00826 0.01466 0.35449 X3 -0.50629 -0.00057 -0.00091 -0.00338 -0.00456 -0.51085 Y3 3.72399 -0.00068 -0.00127 0.00186 0.00213 3.72612 Z3 -3.93471 -0.00110 -0.00158 -0.00073 -0.00027 -3.93498 X4 -3.09623 -0.00061 0.00004 -0.00228 -0.00123 -3.09745 Y4 -2.33815 -0.00077 -0.00017 -0.00193 -0.00127 -2.33942 Z4 1.38542 -0.00126 0.00008 -0.00398 -0.00205 1.38338 X5 -5.41153 0.00000 -0.00061 0.00071 0.00034 -5.41119 Y5 -3.61318 -0.00004 0.00051 -0.00517 -0.00278 -3.61596 Z5 1.00434 -0.00002 0.00193 -0.01386 -0.00890 0.99544 X6 1.81633 -0.00016 -0.00011 -0.00031 -0.00073 1.81561 Y6 -0.91367 0.00001 -0.00019 -0.00214 -0.00256 -0.91624 Z6 -1.33835 0.00009 -0.00004 -0.00270 -0.00382 -1.34218 X7 3.71217 0.00019 -0.00063 -0.00086 -0.00057 3.71160 Y7 0.77389 0.00013 0.00032 0.00018 -0.00075 0.77313 Z7 -0.52486 0.00000 0.00044 -0.00441 -0.00582 -0.53067 X8 2.01248 -0.00008 -0.00045 -0.00039 -0.00053 2.01195 Y8 -3.58492 -0.00002 0.00035 0.00295 0.00219 -3.58273 Z8 1.07371 0.00004 0.00060 0.00324 0.00174 1.07545 X9 3.50500 0.00011 0.00038 0.00232 0.00214 3.50713 Y9 -4.92459 -0.00007 0.00079 0.00400 0.00325 -4.92134 Z9 0.58619 -0.00001 0.00190 0.00799 0.00632 0.59251 X10 2.47965 -0.00001 -0.00198 -0.00390 -0.00397 2.47568 Y10 -2.71235 0.00000 0.00092 0.00750 0.00654 -2.70581 Z10 2.89041 0.00010 0.00072 0.00199 0.00058 2.89099 X11 -0.58920 -0.00003 -0.00017 0.00102 0.00073 -0.58848 Y11 -4.90261 0.00001 -0.00029 0.00033 -0.00007 -4.90268 Z11 1.21742 0.00003 -0.00101 0.00239 0.00065 1.21807 X12 -0.94914 -0.00002 0.00048 0.00399 0.00272 -0.94642 Y12 -6.00047 -0.00002 0.00115 -0.00244 -0.00070 -6.00117 Z12 -0.49866 0.00002 -0.00202 0.00363 0.00077 -0.49790 X13 -0.70118 -0.00003 -0.00054 0.00049 0.00045 -0.70073 Y13 -6.16555 0.00005 -0.00159 0.00240 0.00020 -6.16535 Z13 2.84731 -0.00003 -0.00211 0.00388 0.00070 2.84802 X14 2.83618 0.00000 0.00127 0.00274 0.00173 2.83791 Y14 -1.94497 -0.00009 -0.00050 -0.00722 -0.00763 -1.95259 Z14 -3.59040 -0.00006 0.00044 -0.00002 -0.00172 -3.59212 X15 -3.12840 -0.00003 0.00230 -0.01292 -0.00756 -3.13596 Y15 -1.70341 0.00004 -0.00002 -0.00300 -0.00302 -1.70643 Z15 3.98107 0.00007 0.00006 -0.00375 -0.00160 3.97947 Item Value Threshold Converged? Maximum Force 0.002182 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.014663 0.001800 NO RMS Displacement 0.004215 0.001200 NO Predicted change in Energy=-9.796239D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.081026 0.436020 -0.636584 2 17 0 -2.847838 1.554525 0.187587 3 17 0 -0.270328 1.971777 -2.082300 4 15 0 -1.639102 -1.237967 0.732051 5 1 0 -2.863478 -1.913484 0.526764 6 15 0 0.960778 -0.484852 -0.710249 7 1 0 1.964094 0.409125 -0.280821 8 6 0 1.064677 -1.895898 0.569104 9 1 0 1.855894 -2.604263 0.313543 10 1 0 1.310071 -1.431851 1.529846 11 6 0 -0.311409 -2.594387 0.644574 12 1 0 -0.500823 -3.175682 -0.263475 13 1 0 -0.370812 -3.262562 1.507105 14 1 0 1.501757 -1.033267 -1.900868 15 1 0 -1.659478 -0.903004 2.105844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247651 0.000000 3 Cl 2.259619 3.459775 0.000000 4 P 2.233124 3.091196 4.482920 0.000000 5 H 3.170281 3.484591 5.350411 1.413352 0.000000 6 P 2.241069 4.412564 3.071347 3.067048 4.265691 7 H 3.065949 4.968504 3.268004 4.089235 5.417764 8 C 3.390511 5.230558 4.875561 2.787444 3.928422 9 H 4.332616 6.279847 5.585788 3.775833 4.774423 10 H 3.728231 5.292287 5.208641 3.061322 4.319335 11 C 3.378911 4.884238 5.318589 1.900078 2.643967 12 H 3.676988 5.299698 5.464210 2.457945 2.792805 13 H 4.333510 5.575044 6.347616 2.511624 2.999077 14 H 3.229239 5.475151 3.493350 4.103555 5.071829 15 H 3.106205 3.336369 5.266371 1.414187 2.228044 6 7 8 9 10 6 P 0.000000 7 H 1.410761 0.000000 8 C 1.907509 2.616191 0.000000 9 H 2.518192 3.073351 1.092300 0.000000 10 H 2.456998 2.663730 1.094798 1.775350 0.000000 11 C 2.811431 3.880124 1.545055 2.192461 2.182750 12 H 3.094584 4.350513 2.186738 2.492706 3.088087 13 H 3.795453 4.704227 2.192771 2.610779 2.485435 14 H 1.418095 2.217838 2.652534 2.738076 3.459106 15 H 3.869234 4.533005 3.281528 4.297031 3.070778 11 12 13 14 15 11 C 0.000000 12 H 1.094685 0.000000 13 H 1.092678 1.777471 0.000000 14 H 3.493414 3.358768 4.482248 0.000000 15 H 2.610245 3.481555 2.754390 5.105303 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547052 -0.028145 -0.150008 2 17 0 -1.905484 -1.756066 0.319980 3 17 0 -2.040980 1.667106 -0.163318 4 15 0 1.136742 -1.494959 -0.161869 5 1 0 1.163016 -2.501999 -1.153203 6 15 0 1.010584 1.551998 0.165128 7 1 0 0.789365 2.289785 1.347067 8 6 0 2.697942 0.721840 0.484896 9 1 0 3.522544 1.401331 0.258092 10 1 0 2.731321 0.478047 1.551683 11 6 0 2.781864 -0.566076 -0.364472 12 1 0 2.888607 -0.323146 -1.426510 13 1 0 3.627454 -1.187806 -0.060541 14 1 0 1.276769 2.556243 -0.800081 15 1 0 1.319541 -2.202232 1.049028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2412571 0.8306029 0.5194244 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9169531289 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 0.000022 -0.000641 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95717060 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001182998 0.001418409 0.002330194 2 17 0.000023777 0.000043417 -0.000087031 3 17 -0.000551183 -0.000695300 -0.001133012 4 15 -0.000624288 -0.000861319 -0.001302184 5 1 0.000045430 -0.000005220 0.000024252 6 15 0.000022253 0.000004870 0.000014635 7 1 0.000100495 0.000039856 -0.000055960 8 6 -0.000015709 -0.000018618 0.000004807 9 1 0.000055948 -0.000043875 -0.000008061 10 1 -0.000013433 -0.000007258 0.000086761 11 6 -0.000068284 0.000068552 0.000019231 12 1 -0.000023813 -0.000042065 -0.000018315 13 1 -0.000028683 0.000047887 0.000012720 14 1 -0.000087625 0.000017276 0.000102066 15 1 -0.000017884 0.000033387 0.000009894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002330194 RMS 0.000554112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 25 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 17 18 20 19 21 22 23 24 25 DE= -8.68D-07 DEPred=-9.80D-07 R= 8.86D-01 Trust test= 8.86D-01 RLast= 2.83D-02 DXMaxT set to 6.14D-01 ITU= 0 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00163 0.00229 0.00463 0.01812 0.02546 Eigenvalues --- 0.02966 0.03200 0.03769 0.04122 0.04416 Eigenvalues --- 0.05024 0.05425 0.05667 0.05852 0.07275 Eigenvalues --- 0.07845 0.08073 0.08599 0.09137 0.12060 Eigenvalues --- 0.14544 0.15310 0.18136 0.19829 0.25829 Eigenvalues --- 0.29213 0.36831 0.47044 0.51699 0.53814 Eigenvalues --- 0.59688 0.62244 0.70997 0.84474 0.88873 Eigenvalues --- 1.00065 1.03130 1.06350 27.10417 RFO step: Lambda=-1.10960148D-06 EMin= 1.62718125D-03 Quartic linear search produced a step of -0.51777. TrRot= -0.000016 -0.000024 -0.000167 -0.000021 0.000048 -0.000021 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04284 0.00118 -0.00005 -0.00069 -0.00077 -2.04362 Y1 0.82396 0.00142 0.00008 -0.00016 -0.00002 0.82394 Z1 -1.20297 0.00233 0.00064 -0.00048 0.00009 -1.20288 X2 -5.38163 0.00002 -0.00568 0.00118 -0.00438 -5.38601 Y2 2.93763 0.00004 -0.00239 0.00123 -0.00096 2.93666 Z2 0.35449 -0.00009 -0.00759 0.00080 -0.00670 0.34778 X3 -0.51085 -0.00055 0.00236 -0.00049 0.00182 -0.50902 Y3 3.72612 -0.00070 -0.00110 -0.00073 -0.00183 3.72428 Z3 -3.93498 -0.00113 0.00014 -0.00075 -0.00075 -3.93573 X4 -3.09745 -0.00062 0.00064 -0.00003 0.00056 -3.09689 Y4 -2.33942 -0.00086 0.00066 -0.00080 -0.00004 -2.33946 Z4 1.38338 -0.00130 0.00106 -0.00061 0.00043 1.38381 X5 -5.41119 0.00005 -0.00018 -0.00058 -0.00088 -5.41207 Y5 -3.61596 -0.00001 0.00144 -0.00068 0.00096 -3.61500 Z5 0.99544 0.00002 0.00461 0.00209 0.00679 1.00223 X6 1.81561 0.00002 0.00038 -0.00006 0.00019 1.81580 Y6 -0.91624 0.00000 0.00133 0.00047 0.00170 -0.91454 Z6 -1.34218 0.00001 0.00198 0.00058 0.00231 -1.33987 X7 3.71160 0.00010 0.00030 0.00009 0.00038 3.71198 Y7 0.77313 0.00004 0.00039 0.00109 0.00130 0.77444 Z7 -0.53067 -0.00006 0.00301 0.00006 0.00273 -0.52795 X8 2.01195 -0.00002 0.00028 -0.00018 -0.00001 2.01193 Y8 -3.58273 -0.00002 -0.00113 0.00035 -0.00089 -3.58362 Z8 1.07545 0.00000 -0.00090 0.00096 -0.00020 1.07525 X9 3.50713 0.00006 -0.00111 0.00101 -0.00029 3.50684 Y9 -4.92134 -0.00004 -0.00168 0.00092 -0.00093 -4.92227 Z9 0.59251 -0.00001 -0.00327 0.00185 -0.00176 0.59075 X10 2.47568 -0.00001 0.00206 -0.00201 0.00005 2.47573 Y10 -2.70581 -0.00001 -0.00339 0.00019 -0.00333 -2.70913 Z10 2.89099 0.00009 -0.00030 0.00170 0.00111 2.89210 X11 -0.58848 -0.00007 -0.00038 0.00000 -0.00054 -0.58902 Y11 -4.90268 0.00007 0.00004 -0.00039 -0.00036 -4.90304 Z11 1.21807 0.00002 -0.00034 -0.00115 -0.00162 1.21644 X12 -0.94642 -0.00002 -0.00141 0.00086 -0.00084 -0.94726 Y12 -6.00117 -0.00004 0.00036 0.00032 0.00070 -6.00047 Z12 -0.49790 -0.00002 -0.00040 -0.00191 -0.00243 -0.50032 X13 -0.70073 -0.00003 -0.00023 -0.00083 -0.00119 -0.70193 Y13 -6.16535 0.00005 -0.00011 -0.00105 -0.00115 -6.16650 Z13 2.84802 0.00001 -0.00036 -0.00175 -0.00224 2.84577 X14 2.83791 -0.00009 -0.00089 0.00035 -0.00082 2.83709 Y14 -1.95259 0.00002 0.00395 -0.00031 0.00350 -1.94909 Z14 -3.59212 0.00010 0.00089 0.00128 0.00187 -3.59025 X15 -3.13596 -0.00002 0.00392 0.00269 0.00671 -3.12925 Y15 -1.70643 0.00003 0.00156 -0.00031 0.00136 -1.70507 Z15 3.97947 0.00001 0.00083 -0.00044 0.00038 3.97985 Item Value Threshold Converged? Maximum Force 0.002330 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.006788 0.001800 NO RMS Displacement 0.002296 0.001200 NO Predicted change in Energy=-1.926405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.081435 0.436008 -0.636536 2 17 0 -2.850154 1.554015 0.184040 3 17 0 -0.269364 1.970807 -2.082697 4 15 0 -1.638805 -1.237988 0.732281 5 1 0 -2.863942 -1.912977 0.530356 6 15 0 0.960880 -0.483953 -0.709026 7 1 0 1.964294 0.409814 -0.279377 8 6 0 1.064670 -1.896370 0.568998 9 1 0 1.855741 -2.604754 0.312611 10 1 0 1.310099 -1.433611 1.530435 11 6 0 -0.311693 -2.594575 0.643715 12 1 0 -0.501268 -3.175313 -0.264759 13 1 0 -0.371444 -3.263172 1.505917 14 1 0 1.501325 -1.031415 -1.899880 15 1 0 -1.655926 -0.902286 2.106044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247588 0.000000 3 Cl 2.259745 3.460100 0.000000 4 P 2.233066 3.092446 4.482838 0.000000 5 H 3.171229 3.484273 5.351977 1.413274 0.000000 6 P 2.241123 4.413033 3.070231 3.066642 4.267017 7 H 3.066711 4.970198 3.267705 4.089135 5.418753 8 C 3.391027 5.232514 4.875058 2.787275 3.928837 9 H 4.332911 6.281508 5.584741 3.775714 4.775078 10 H 3.729701 5.295885 5.209557 3.061266 4.318862 11 C 3.378754 4.885273 5.317690 1.899841 2.644126 12 H 3.676473 5.299551 5.462713 2.457907 2.794267 13 H 4.333373 5.576438 6.346897 2.511192 2.997882 14 H 3.228005 5.473805 3.490286 4.102604 5.073337 15 H 3.105288 3.339715 5.265242 1.414289 2.227912 6 7 8 9 10 6 P 0.000000 7 H 1.410765 0.000000 8 C 1.907627 2.616782 0.000000 9 H 2.518396 3.074062 1.092399 0.000000 10 H 2.457435 2.664883 1.094871 1.775499 0.000000 11 C 2.811419 3.880537 1.545137 2.192602 2.182733 12 H 3.094942 4.351131 2.187009 2.492866 3.088251 13 H 3.795407 4.704653 2.192803 2.611099 2.485051 14 H 1.417719 2.217546 2.652201 2.737905 3.459102 15 H 3.866173 4.529661 3.279078 4.294951 3.067725 11 12 13 14 15 11 C 0.000000 12 H 1.094769 0.000000 13 H 1.092695 1.777601 0.000000 14 H 3.492904 3.358615 4.481902 0.000000 15 H 2.609447 3.481464 2.753875 5.102189 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547138 -0.028396 -0.149379 2 17 0 -1.907592 -1.755163 0.318691 3 17 0 -2.039211 1.668652 -0.163449 4 15 0 1.136426 -1.495390 -0.160572 5 1 0 1.162259 -2.505504 -1.148674 6 15 0 1.011094 1.551294 0.165469 7 1 0 0.791012 2.289931 1.347095 8 6 0 2.698942 0.721114 0.483287 9 1 0 3.523376 1.400445 0.254914 10 1 0 2.734079 0.477510 1.550135 11 6 0 2.781351 -0.567211 -0.365757 12 1 0 2.887006 -0.324889 -1.428130 13 1 0 3.626950 -1.189233 -0.062386 14 1 0 1.276115 2.554591 -0.800495 15 1 0 1.320150 -2.199056 1.052405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2413071 0.8305705 0.5193575 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9069956084 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 -0.000003 0.000281 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95717131 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001192303 0.001395486 0.002270349 2 17 0.000037473 0.000021681 -0.000060930 3 17 -0.000557851 -0.000675123 -0.001124166 4 15 -0.000641346 -0.000748554 -0.001218629 5 1 0.000028425 -0.000016114 -0.000011028 6 15 -0.000022460 0.000017137 0.000118418 7 1 0.000087031 0.000039477 -0.000039026 8 6 -0.000001499 -0.000033886 0.000018678 9 1 0.000005332 0.000002919 0.000007122 10 1 -0.000013716 -0.000011078 0.000031596 11 6 -0.000037153 0.000003126 0.000000305 12 1 -0.000001481 -0.000009144 0.000029195 13 1 -0.000014854 0.000036470 -0.000007367 14 1 -0.000025534 -0.000044185 -0.000012265 15 1 -0.000034669 0.000021787 -0.000002251 ------------------------------------------------------------------- Cartesian Forces: Max 0.002270349 RMS 0.000538608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 26 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 17 18 20 19 21 22 23 24 25 26 DE= -7.13D-07 DEPred=-1.93D-07 R= 3.70D+00 Trust test= 3.70D+00 RLast= 1.54D-02 DXMaxT set to 6.14D-01 ITU= 0 0 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00158 0.00460 0.01777 0.02512 Eigenvalues --- 0.02952 0.03199 0.03760 0.04114 0.04390 Eigenvalues --- 0.05018 0.05421 0.05640 0.05842 0.07261 Eigenvalues --- 0.07840 0.08071 0.08595 0.09025 0.12056 Eigenvalues --- 0.14538 0.15300 0.18138 0.19824 0.25829 Eigenvalues --- 0.29207 0.36780 0.47040 0.51647 0.53806 Eigenvalues --- 0.59695 0.62244 0.70992 0.84452 0.88873 Eigenvalues --- 1.00066 1.03128 1.06348 27.09735 RFO step: Lambda=-5.52180970D-06 EMin= 1.14176576D-03 Quartic linear search produced a step of -0.10144. TrRot= 0.001876 -0.000458 0.000056 -0.257383 0.001490 0.256557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04362 0.00119 0.00008 -0.00140 -0.00050 -2.04412 Y1 0.82394 0.00140 0.00000 -0.00216 -0.00047 0.82346 Z1 -1.20288 0.00227 -0.00001 -0.00569 -0.00238 -1.20526 X2 -5.38601 0.00004 0.00044 0.01703 0.02231 -5.36370 Y2 2.93666 0.00002 0.00010 0.00553 0.00946 2.94612 Z2 0.34778 -0.00006 0.00068 0.01729 0.02687 0.37466 X3 -0.50902 -0.00056 -0.00018 -0.00750 -0.00840 -0.51743 Y3 3.72428 -0.00068 0.00019 0.00049 0.00214 3.72642 Z3 -3.93573 -0.00112 0.00008 -0.00440 -0.00211 -3.93783 X4 -3.09689 -0.00064 -0.00006 -0.00363 -0.00176 -3.09865 Y4 -2.33946 -0.00075 0.00000 -0.00493 -0.00335 -2.34281 Z4 1.38381 -0.00122 -0.00004 -0.00730 -0.00371 1.38010 X5 -5.41207 0.00003 0.00009 -0.00196 -0.00156 -5.41363 Y5 -3.61500 -0.00002 -0.00010 -0.00746 -0.00392 -3.61892 Z5 1.00223 -0.00001 -0.00069 -0.01388 -0.00808 0.99415 X6 1.81580 -0.00002 -0.00002 -0.00075 -0.00159 1.81421 Y6 -0.91454 0.00002 -0.00017 -0.00357 -0.00518 -0.91972 Z6 -1.33987 0.00012 -0.00023 -0.00318 -0.00632 -1.34618 X7 3.71198 0.00009 -0.00004 -0.00201 -0.00031 3.71167 Y7 0.77444 0.00004 -0.00013 0.00120 -0.00225 0.77219 Z7 -0.52795 -0.00004 -0.00028 -0.00903 -0.01430 -0.54225 X8 2.01193 0.00000 0.00000 -0.00313 -0.00265 2.00929 Y8 -3.58362 -0.00003 0.00009 0.00870 0.00627 -3.57735 Z8 1.07525 0.00002 0.00002 0.01054 0.00637 1.08162 X9 3.50684 0.00001 0.00003 0.00707 0.00581 3.51265 Y9 -4.92227 0.00000 0.00009 0.01427 0.01077 -4.91150 Z9 0.59075 0.00001 0.00018 0.02782 0.02114 0.61189 X10 2.47573 -0.00001 -0.00001 -0.02059 -0.01676 2.45897 Y10 -2.70913 -0.00001 0.00034 0.01992 0.01668 -2.69246 Z10 2.89210 0.00003 -0.00011 0.00940 0.00478 2.89688 X11 -0.58902 -0.00004 0.00005 0.00163 0.00126 -0.58775 Y11 -4.90304 0.00000 0.00004 -0.00116 -0.00155 -4.90459 Z11 1.21644 0.00000 0.00016 -0.00269 -0.00348 1.21296 X12 -0.94726 0.00000 0.00009 0.01199 0.00826 -0.93899 Y12 -6.00047 -0.00001 -0.00007 0.00185 0.00228 -5.99819 Z12 -0.50032 0.00003 0.00025 -0.00720 -0.00782 -0.50814 X13 -0.70193 -0.00001 0.00012 -0.00182 -0.00083 -0.70276 Y13 -6.16650 0.00004 0.00012 -0.00544 -0.00628 -6.17278 Z13 2.84577 -0.00001 0.00023 -0.00580 -0.00683 2.83894 X14 2.83709 -0.00003 0.00008 0.00503 0.00019 2.83728 Y14 -1.94909 -0.00004 -0.00036 -0.01639 -0.01819 -1.96729 Z14 -3.59025 -0.00001 -0.00019 0.00405 -0.00092 -3.59117 X15 -3.12925 -0.00003 -0.00068 -0.00898 -0.00348 -3.13272 Y15 -1.70507 0.00002 -0.00014 -0.00690 -0.00641 -1.71148 Z15 3.97985 0.00000 -0.00004 -0.00711 -0.00322 3.97663 Item Value Threshold Converged? Maximum Force 0.002270 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.026874 0.001800 NO RMS Displacement 0.009047 0.001200 NO Predicted change in Energy=-1.380616D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.081700 0.435759 -0.637797 2 17 0 -2.838348 1.559020 0.198261 3 17 0 -0.273810 1.971937 -2.083812 4 15 0 -1.639734 -1.239759 0.730319 5 1 0 -2.864769 -1.915050 0.526080 6 15 0 0.960036 -0.486697 -0.712368 7 1 0 1.964132 0.408624 -0.286944 8 6 0 1.063269 -1.893054 0.572371 9 1 0 1.858814 -2.599054 0.323796 10 1 0 1.301230 -1.424786 1.532965 11 6 0 -0.311026 -2.595396 0.641872 12 1 0 -0.496894 -3.174105 -0.268898 13 1 0 -0.371884 -3.266492 1.502300 14 1 0 1.501427 -1.041042 -1.900364 15 1 0 -1.657765 -0.905677 2.104341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246446 0.000000 3 Cl 2.259091 3.457631 0.000000 4 P 2.233943 3.090781 4.483311 0.000000 5 H 3.171789 3.489603 5.351007 1.413662 0.000000 6 P 2.241690 4.409300 3.073779 3.067125 4.266507 7 H 3.066093 4.962121 3.268190 4.091435 5.420217 8 C 3.389509 5.222968 4.876602 2.785313 3.928372 9 H 4.333748 6.274446 5.589152 3.775286 4.777135 10 H 3.721853 5.274527 5.205723 3.054135 4.313898 11 C 3.379259 4.882963 5.318955 1.900274 2.645351 12 H 3.675487 5.301237 5.461267 2.458904 2.797149 13 H 4.334803 5.574005 6.349092 2.512180 2.998980 14 H 3.232269 5.477061 3.501881 4.102057 5.071014 15 H 3.106545 3.331914 5.266557 1.414169 2.228587 6 7 8 9 10 6 P 0.000000 7 H 1.410955 0.000000 8 C 1.907630 2.616811 0.000000 9 H 2.518629 3.070867 1.092299 0.000000 10 H 2.457223 2.667002 1.094824 1.775358 0.000000 11 C 2.810014 3.881132 1.544928 2.193033 2.182600 12 H 3.088928 4.346599 2.186992 2.496264 3.088701 13 H 3.795528 4.707956 2.193345 2.609666 2.488399 14 H 1.418357 2.217827 2.651853 2.738980 3.460504 15 H 3.868111 4.534729 3.275038 4.290011 3.058038 11 12 13 14 15 11 C 0.000000 12 H 1.094967 0.000000 13 H 1.092890 1.778006 0.000000 14 H 3.487688 3.347376 4.476611 0.000000 15 H 2.609152 3.482191 2.754886 5.102596 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547434 -0.028828 -0.152915 2 17 0 -1.899338 -1.757745 0.326375 3 17 0 -2.046001 1.661627 -0.165147 4 15 0 1.140203 -1.492445 -0.167316 5 1 0 1.169616 -2.497974 -1.160537 6 15 0 1.007875 1.553540 0.166926 7 1 0 0.781428 2.290919 1.348360 8 6 0 2.693911 0.722911 0.493106 9 1 0 3.519667 1.404638 0.277483 10 1 0 2.719706 0.471051 1.558255 11 6 0 2.783290 -0.558554 -0.365183 12 1 0 2.889294 -0.307908 -1.425793 13 1 0 3.630793 -1.180028 -0.065319 14 1 0 1.279695 2.558731 -0.796112 15 1 0 1.324355 -2.200805 1.042721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2418896 0.8302964 0.5198666 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0031605521 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000251 0.000053 -0.001333 Ang= -0.16 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95716976 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001360872 0.001302938 0.002480382 2 17 -0.000186564 0.000139208 -0.000082897 3 17 -0.000518305 -0.000710651 -0.001178679 4 15 -0.000685701 -0.000965680 -0.001398493 5 1 0.000141386 0.000055693 0.000046952 6 15 0.000121096 0.000013206 0.000024641 7 1 0.000038048 -0.000005837 -0.000058080 8 6 0.000031994 -0.000009716 -0.000083903 9 1 0.000023492 -0.000063037 -0.000044454 10 1 0.000004312 0.000003027 0.000082917 11 6 -0.000173170 -0.000042858 0.000026546 12 1 -0.000002242 0.000036414 0.000147092 13 1 -0.000000409 0.000154885 -0.000088943 14 1 -0.000114584 0.000061257 0.000129266 15 1 -0.000040226 0.000031152 -0.000002346 ------------------------------------------------------------------- Cartesian Forces: Max 0.002480382 RMS 0.000586424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 27 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 17 18 20 19 21 22 23 24 25 27 26 DE= 1.55D-06 DEPred=-1.38D-06 R=-1.12D+00 Trust test=-1.12D+00 RLast= 6.07D-02 DXMaxT set to 3.07D-01 ITU= -1 0 0 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Energy rises -- skip Quadratic search. Quartic linear search produced a step of -0.73344. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04412 0.00136 0.00037 0.00000 0.00037 -2.04375 Y1 0.82346 0.00130 0.00034 0.00000 0.00034 0.82381 Z1 -1.20526 0.00248 0.00175 0.00000 0.00175 -1.20351 X2 -5.36370 -0.00019 -0.01636 0.00000 -0.01636 -5.38006 Y2 2.94612 0.00014 -0.00694 0.00000 -0.00694 2.93918 Z2 0.37466 -0.00008 -0.01971 0.00000 -0.01971 0.35495 X3 -0.51743 -0.00052 0.00616 0.00000 0.00616 -0.51126 Y3 3.72642 -0.00071 -0.00157 0.00000 -0.00157 3.72485 Z3 -3.93783 -0.00118 0.00155 0.00000 0.00155 -3.93629 X4 -3.09865 -0.00069 0.00129 0.00000 0.00129 -3.09736 Y4 -2.34281 -0.00097 0.00245 0.00000 0.00245 -2.34035 Z4 1.38010 -0.00140 0.00272 0.00000 0.00272 1.38282 X5 -5.41363 0.00014 0.00115 0.00000 0.00115 -5.41248 Y5 -3.61892 0.00006 0.00287 0.00000 0.00287 -3.61605 Z5 0.99415 0.00005 0.00593 0.00000 0.00593 1.00007 X6 1.81421 0.00012 0.00117 0.00000 0.00117 1.81537 Y6 -0.91972 0.00001 0.00380 0.00000 0.00380 -0.91592 Z6 -1.34618 0.00002 0.00463 0.00000 0.00463 -1.34155 X7 3.71167 0.00004 0.00022 0.00000 0.00022 3.71190 Y7 0.77219 -0.00001 0.00165 0.00000 0.00165 0.77384 Z7 -0.54225 -0.00006 0.01049 0.00000 0.01049 -0.53176 X8 2.00929 0.00003 0.00194 0.00000 0.00194 2.01123 Y8 -3.57735 -0.00001 -0.00460 0.00000 -0.00460 -3.58195 Z8 1.08162 -0.00008 -0.00467 0.00000 -0.00467 1.07695 X9 3.51265 0.00002 -0.00426 0.00000 -0.00426 3.50839 Y9 -4.91150 -0.00006 -0.00790 0.00000 -0.00790 -4.91940 Z9 0.61189 -0.00004 -0.01550 0.00000 -0.01550 0.59638 X10 2.45897 0.00000 0.01229 0.00000 0.01229 2.47126 Y10 -2.69246 0.00000 -0.01223 0.00000 -0.01223 -2.70469 Z10 2.89688 0.00008 -0.00351 0.00000 -0.00351 2.89338 X11 -0.58775 -0.00017 -0.00092 0.00000 -0.00092 -0.58868 Y11 -4.90459 -0.00004 0.00114 0.00000 0.00114 -4.90345 Z11 1.21296 0.00003 0.00255 0.00000 0.00255 1.21552 X12 -0.93899 0.00000 -0.00606 0.00000 -0.00606 -0.94506 Y12 -5.99819 0.00004 -0.00167 0.00000 -0.00167 -5.99986 Z12 -0.50814 0.00015 0.00574 0.00000 0.00574 -0.50241 X13 -0.70276 0.00000 0.00061 0.00000 0.00061 -0.70215 Y13 -6.17278 0.00015 0.00460 0.00000 0.00460 -6.16817 Z13 2.83894 -0.00009 0.00501 0.00000 0.00501 2.84395 X14 2.83728 -0.00011 -0.00014 0.00000 -0.00014 2.83714 Y14 -1.96729 0.00006 0.01334 0.00000 0.01334 -1.95394 Z14 -3.59117 0.00013 0.00067 0.00000 0.00067 -3.59050 X15 -3.13272 -0.00004 0.00255 0.00000 0.00255 -3.13017 Y15 -1.71148 0.00003 0.00470 0.00000 0.00470 -1.70678 Z15 3.97663 0.00000 0.00236 0.00000 0.00236 3.97899 Item Value Threshold Converged? Maximum Force 0.002480 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.019710 0.001800 NO RMS Displacement 0.006636 0.001200 NO Predicted change in Energy=-2.232885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.081506 0.435941 -0.636872 2 17 0 -2.847007 1.555350 0.187831 3 17 0 -0.270549 1.971108 -2.082994 4 15 0 -1.639052 -1.238460 0.731758 5 1 0 -2.864162 -1.913529 0.529216 6 15 0 0.960655 -0.484684 -0.709917 7 1 0 1.964251 0.409497 -0.281394 8 6 0 1.064296 -1.895486 0.569897 9 1 0 1.856560 -2.603235 0.315593 10 1 0 1.307735 -1.431258 1.531109 11 6 0 -0.311515 -2.594794 0.643224 12 1 0 -0.500102 -3.174991 -0.265862 13 1 0 -0.371561 -3.264057 1.504953 14 1 0 1.501352 -1.033981 -1.900009 15 1 0 -1.656416 -0.903190 2.105590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247266 0.000000 3 Cl 2.259570 3.459427 0.000000 4 P 2.233300 3.091987 4.482963 0.000000 5 H 3.171378 3.485679 5.351718 1.413377 0.000000 6 P 2.241274 4.412027 3.071176 3.066771 4.266881 7 H 3.066545 4.968033 3.267832 4.089747 5.419143 8 C 3.390621 5.229965 4.875469 2.786750 3.928711 9 H 4.333130 6.279625 5.585913 3.775594 4.775620 10 H 3.727606 5.290189 5.208534 3.059361 4.317534 11 C 3.378889 4.884649 5.318027 1.899956 2.644452 12 H 3.676209 5.299993 5.462326 2.458171 2.795034 13 H 4.333754 5.575780 6.347481 2.511455 2.998174 14 H 3.229140 5.474663 3.493377 4.102456 5.072717 15 H 3.105623 3.337623 5.265592 1.414257 2.228092 6 7 8 9 10 6 P 0.000000 7 H 1.410814 0.000000 8 C 1.907624 2.616784 0.000000 9 H 2.518446 3.073197 1.092365 0.000000 10 H 2.457370 2.665438 1.094851 1.775449 0.000000 11 C 2.811044 3.880695 1.545078 2.192707 2.182688 12 H 3.093339 4.349923 2.187000 2.493762 3.088363 13 H 3.795439 4.705533 2.192943 2.610706 2.485934 14 H 1.417885 2.217616 2.652102 2.738178 3.459463 15 H 3.866690 4.531012 3.277999 4.293628 3.065139 11 12 13 14 15 11 C 0.000000 12 H 1.094820 0.000000 13 H 1.092746 1.777707 0.000000 14 H 3.491512 3.355619 4.480491 0.000000 15 H 2.609368 3.481656 2.754144 5.102297 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547217 -0.028515 -0.150322 2 17 0 -1.905380 -1.755854 0.320740 3 17 0 -2.041031 1.666771 -0.163902 4 15 0 1.137438 -1.494605 -0.162367 5 1 0 1.164230 -2.503502 -1.151835 6 15 0 1.010229 1.551897 0.165855 7 1 0 0.788447 2.290201 1.347428 8 6 0 2.697600 0.721611 0.485907 9 1 0 3.522388 1.401590 0.260930 10 1 0 2.730243 0.475811 1.552309 11 6 0 2.781872 -0.564894 -0.365605 12 1 0 2.887623 -0.320354 -1.427512 13 1 0 3.627980 -1.186768 -0.063167 14 1 0 1.277059 2.555695 -0.799334 15 1 0 1.321276 -2.199520 1.049829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2414683 0.8305004 0.5194940 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9343259891 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 0.000014 -0.000357 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000185 -0.000039 0.000976 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95717178 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001239397 0.001368703 0.002325233 2 17 -0.000024943 0.000054964 -0.000065836 3 17 -0.000547119 -0.000684485 -0.001138830 4 15 -0.000652427 -0.000806510 -0.001266396 5 1 0.000058452 0.000003084 0.000004334 6 15 0.000014497 0.000017332 0.000093655 7 1 0.000074299 0.000027793 -0.000043854 8 6 0.000004731 -0.000026822 -0.000010724 9 1 0.000013744 -0.000018184 -0.000007777 10 1 -0.000007436 -0.000005230 0.000049846 11 6 -0.000075283 -0.000008249 0.000007605 12 1 -0.000001895 0.000002315 0.000059466 13 1 -0.000011165 0.000067608 -0.000028645 14 1 -0.000048795 -0.000016664 0.000024194 15 1 -0.000036056 0.000024347 -0.000002270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325233 RMS 0.000550025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 28 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 17 18 20 19 21 22 23 24 25 26 28 ITU= 0 -1 0 0 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00205 0.00452 0.01674 0.02470 Eigenvalues --- 0.02931 0.03199 0.03749 0.04104 0.04354 Eigenvalues --- 0.05007 0.05411 0.05591 0.05832 0.07237 Eigenvalues --- 0.07825 0.08069 0.08578 0.08838 0.12048 Eigenvalues --- 0.14533 0.15280 0.18141 0.19813 0.25824 Eigenvalues --- 0.29197 0.36669 0.47029 0.51556 0.53791 Eigenvalues --- 0.59702 0.62202 0.70986 0.84424 0.88887 Eigenvalues --- 1.00067 1.03126 1.06345 27.09213 RFO step: Lambda=-1.91525432D-06 EMin= 4.12714627D-04 Quartic linear search produced a step of -0.54991. TrRot= 0.000945 0.000719 0.001555 -1.167564 0.000649 1.167273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04375 0.00124 0.00007 0.00073 0.00168 -2.04207 Y1 0.82381 0.00137 0.00007 0.00040 0.00250 0.82631 Z1 -1.20351 0.00233 0.00035 -0.00069 0.00223 -1.20129 X2 -5.38006 -0.00002 -0.00327 0.00276 0.00138 -5.37869 Y2 2.93918 0.00005 -0.00139 0.00060 0.00129 2.94047 Z2 0.35495 -0.00007 -0.00394 0.00342 0.00416 0.35911 X3 -0.51126 -0.00055 0.00123 -0.00034 0.00192 -0.50935 Y3 3.72485 -0.00068 -0.00031 0.00440 0.00730 3.73216 Z3 -3.93629 -0.00114 0.00031 0.00322 0.00744 -3.92885 X4 -3.09736 -0.00065 0.00026 -0.00247 -0.00160 -3.09896 Y4 -2.34035 -0.00081 0.00049 -0.00138 -0.00009 -2.34044 Z4 1.38282 -0.00127 0.00054 -0.00374 -0.00225 1.38058 X5 -5.41248 0.00006 0.00023 0.00321 0.00358 -5.40891 Y5 -3.61605 0.00000 0.00057 -0.00759 -0.00530 -3.62135 Z5 1.00007 0.00000 0.00118 -0.01947 -0.01752 0.98256 X6 1.81537 0.00001 0.00023 -0.00073 -0.00016 1.81521 Y6 -0.91592 0.00002 0.00076 -0.00207 -0.00031 -0.91623 Z6 -1.34155 0.00009 0.00093 -0.00357 -0.00210 -1.34365 X7 3.71190 0.00007 0.00004 0.00037 0.00145 3.71335 Y7 0.77384 0.00003 0.00033 -0.00172 -0.00144 0.77240 Z7 -0.53176 -0.00004 0.00210 -0.00724 -0.00407 -0.53583 X8 2.01123 0.00000 0.00039 0.00164 0.00220 2.01343 Y8 -3.58195 -0.00003 -0.00092 0.00046 -0.00097 -3.58292 Z8 1.07695 -0.00001 -0.00093 -0.00101 -0.00304 1.07391 X9 3.50839 0.00001 -0.00085 -0.00049 -0.00168 3.50671 Y9 -4.91940 -0.00002 -0.00158 -0.00089 -0.00312 -4.92252 Z9 0.59638 -0.00001 -0.00310 -0.00363 -0.00900 0.58738 X10 2.47126 -0.00001 0.00246 0.00725 0.01059 2.48185 Y10 -2.70469 -0.00001 -0.00244 0.00212 -0.00205 -2.70674 Z10 2.89338 0.00005 -0.00070 -0.00333 -0.00472 2.88866 X11 -0.58868 -0.00008 -0.00018 0.00173 0.00137 -0.58731 Y11 -4.90345 -0.00001 0.00023 0.00122 0.00161 -4.90184 Z11 1.21552 0.00001 0.00051 0.00771 0.00700 1.22252 X12 -0.94506 0.00000 -0.00121 0.00094 -0.00120 -0.94626 Y12 -5.99986 0.00000 -0.00033 -0.00901 -0.00806 -6.00792 Z12 -0.50241 0.00006 0.00115 0.01450 0.01386 -0.48855 X13 -0.70215 -0.00001 0.00012 0.00380 0.00380 -0.69835 Y13 -6.16817 0.00007 0.00092 0.01020 0.01033 -6.15784 Z13 2.84395 -0.00003 0.00100 0.01499 0.01405 2.85800 X14 2.83714 -0.00005 -0.00003 -0.00314 -0.00371 2.83343 Y14 -1.95394 -0.00002 0.00267 -0.00469 0.00001 -1.95393 Z14 -3.59050 0.00002 0.00013 -0.00357 -0.00377 -3.59427 X15 -3.13017 -0.00004 0.00051 -0.02159 -0.01962 -3.14979 Y15 -1.70678 0.00002 0.00094 -0.00192 -0.00171 -1.70849 Z15 3.97899 0.00000 0.00047 -0.00409 -0.00228 3.97671 Item Value Threshold Converged? Maximum Force 0.002325 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.019617 0.001800 NO RMS Displacement 0.006371 0.001200 NO Predicted change in Energy=-5.819371D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.080616 0.437264 -0.635695 2 17 0 -2.846278 1.556030 0.190033 3 17 0 -0.269534 1.974973 -2.079059 4 15 0 -1.639899 -1.238507 0.730569 5 1 0 -2.862271 -1.916335 0.519947 6 15 0 0.960568 -0.484850 -0.711028 7 1 0 1.965019 0.408737 -0.283547 8 6 0 1.065463 -1.895997 0.568291 9 1 0 1.855670 -2.604885 0.310828 10 1 0 1.313341 -1.432344 1.528611 11 6 0 -0.310790 -2.593941 0.646929 12 1 0 -0.500737 -3.179254 -0.258527 13 1 0 -0.369550 -3.258589 1.512389 14 1 0 1.499388 -1.033974 -1.902005 15 1 0 -1.666797 -0.904096 2.104385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247448 0.000000 3 Cl 2.259580 3.458887 0.000000 4 P 2.233312 3.091435 4.483120 0.000000 5 H 3.170051 3.488039 5.349709 1.413508 0.000000 6 P 2.241073 4.412390 3.071708 3.067350 4.263631 7 H 3.066059 4.968817 3.266525 4.091122 5.417959 8 C 3.391068 5.230802 4.875970 2.788837 3.928084 9 H 4.332707 6.279818 5.585977 3.776529 4.772504 10 H 3.729703 5.293827 5.208703 3.065301 4.322891 11 C 3.380231 4.884641 5.320497 1.900191 2.642977 12 H 3.682080 5.303365 5.471183 2.458149 2.788875 13 H 4.333498 5.573452 6.348123 2.511127 3.000041 14 H 3.228701 5.474446 3.494881 4.102122 5.066407 15 H 3.106588 3.332887 5.267123 1.414186 2.228055 6 7 8 9 10 6 P 0.000000 7 H 1.410730 0.000000 8 C 1.907615 2.616606 0.000000 9 H 2.517924 3.073622 1.092353 0.000000 10 H 2.457270 2.664241 1.094821 1.775378 0.000000 11 C 2.812235 3.880872 1.545115 2.192403 2.182767 12 H 3.098384 4.353649 2.187089 2.491329 3.088112 13 H 3.795580 4.703708 2.192541 2.612026 2.483456 14 H 1.417846 2.217573 2.652119 2.737028 3.458676 15 H 3.873676 4.540466 3.287658 4.303173 3.080874 11 12 13 14 15 11 C 0.000000 12 H 1.094771 0.000000 13 H 1.092808 1.777540 0.000000 14 H 3.493896 3.362104 4.483294 0.000000 15 H 2.611228 3.481292 2.752626 5.108107 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547138 -0.028251 -0.150291 2 17 0 -1.904932 -1.756139 0.320688 3 17 0 -2.042072 1.666070 -0.162611 4 15 0 1.137173 -1.494748 -0.163294 5 1 0 1.165497 -2.497899 -1.158728 6 15 0 1.010138 1.552472 0.163731 7 1 0 0.787745 2.292494 1.344014 8 6 0 2.697806 0.723550 0.485697 9 1 0 3.521892 1.403241 0.257358 10 1 0 2.731363 0.482295 1.553078 11 6 0 2.783354 -0.566365 -0.360579 12 1 0 2.895191 -0.326208 -1.422812 13 1 0 3.627023 -1.188342 -0.051391 14 1 0 1.276703 2.554781 -0.803021 15 1 0 1.316871 -2.207117 1.045078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2414136 0.8303455 0.5193314 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.8608051614 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000084 0.000040 -0.000079 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95717116 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001234143 0.001352238 0.002337923 2 17 -0.000014989 0.000043250 -0.000076055 3 17 -0.000545525 -0.000710031 -0.001142016 4 15 -0.000659972 -0.000836817 -0.001306002 5 1 0.000068042 0.000042690 0.000053150 6 15 -0.000062048 0.000013566 0.000093149 7 1 0.000114960 0.000029335 -0.000031666 8 6 -0.000026100 -0.000004237 0.000014449 9 1 0.000035176 -0.000031346 0.000020027 10 1 -0.000027545 0.000008710 0.000049258 11 6 -0.000063549 0.000004640 0.000036536 12 1 0.000006113 0.000027663 0.000016176 13 1 -0.000022049 0.000057870 -0.000075277 14 1 -0.000036396 -0.000011837 0.000006611 15 1 -0.000000259 0.000014306 0.000003739 ------------------------------------------------------------------- Cartesian Forces: Max 0.002337923 RMS 0.000554464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 29 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 17 18 20 19 21 22 23 24 25 26 29 28 DE= 6.13D-07 DEPred=-5.82D-07 R=-1.05D+00 Trust test=-1.05D+00 RLast= 4.27D-02 DXMaxT set to 1.54D-01 ITU= -1 0 -1 0 0 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Energy rises -- skip Quadratic search. Quartic linear search produced a step of -0.68757. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04207 0.00123 -0.00116 0.00000 -0.00116 -2.04322 Y1 0.82631 0.00135 -0.00172 0.00000 -0.00172 0.82459 Z1 -1.20129 0.00234 -0.00153 0.00000 -0.00153 -1.20282 X2 -5.37869 -0.00001 -0.00095 0.00000 -0.00095 -5.37963 Y2 2.94047 0.00004 -0.00088 0.00000 -0.00088 2.93959 Z2 0.35911 -0.00008 -0.00286 0.00000 -0.00286 0.35625 X3 -0.50935 -0.00055 -0.00132 0.00000 -0.00132 -0.51066 Y3 3.73216 -0.00071 -0.00502 0.00000 -0.00502 3.72714 Z3 -3.92885 -0.00114 -0.00511 0.00000 -0.00511 -3.93397 X4 -3.09896 -0.00066 0.00110 0.00000 0.00110 -3.09786 Y4 -2.34044 -0.00084 0.00006 0.00000 0.00006 -2.34038 Z4 1.38058 -0.00131 0.00154 0.00000 0.00154 1.38212 X5 -5.40891 0.00007 -0.00246 0.00000 -0.00246 -5.41137 Y5 -3.62135 0.00004 0.00365 0.00000 0.00365 -3.61770 Z5 0.98256 0.00005 0.01204 0.00000 0.01204 0.99460 X6 1.81521 -0.00006 0.00011 0.00000 0.00011 1.81532 Y6 -0.91623 0.00001 0.00022 0.00000 0.00022 -0.91602 Z6 -1.34365 0.00009 0.00144 0.00000 0.00144 -1.34221 X7 3.71335 0.00011 -0.00100 0.00000 -0.00100 3.71235 Y7 0.77240 0.00003 0.00099 0.00000 0.00099 0.77339 Z7 -0.53583 -0.00003 0.00280 0.00000 0.00280 -0.53303 X8 2.01343 -0.00003 -0.00152 0.00000 -0.00152 2.01192 Y8 -3.58292 0.00000 0.00066 0.00000 0.00066 -3.58225 Z8 1.07391 0.00001 0.00209 0.00000 0.00209 1.07600 X9 3.50671 0.00004 0.00116 0.00000 0.00116 3.50786 Y9 -4.92252 -0.00003 0.00214 0.00000 0.00214 -4.92038 Z9 0.58738 0.00002 0.00619 0.00000 0.00619 0.59357 X10 2.48185 -0.00003 -0.00728 0.00000 -0.00728 2.47457 Y10 -2.70674 0.00001 0.00141 0.00000 0.00141 -2.70533 Z10 2.88866 0.00005 0.00325 0.00000 0.00325 2.89190 X11 -0.58731 -0.00006 -0.00094 0.00000 -0.00094 -0.58825 Y11 -4.90184 0.00000 -0.00111 0.00000 -0.00111 -4.90295 Z11 1.22252 0.00004 -0.00481 0.00000 -0.00481 1.21770 X12 -0.94626 0.00001 0.00083 0.00000 0.00083 -0.94543 Y12 -6.00792 0.00003 0.00554 0.00000 0.00554 -6.00238 Z12 -0.48855 0.00002 -0.00953 0.00000 -0.00953 -0.49808 X13 -0.69835 -0.00002 -0.00261 0.00000 -0.00261 -0.70096 Y13 -6.15784 0.00006 -0.00710 0.00000 -0.00710 -6.16495 Z13 2.85800 -0.00008 -0.00966 0.00000 -0.00966 2.84834 X14 2.83343 -0.00004 0.00255 0.00000 0.00255 2.83599 Y14 -1.95393 -0.00001 -0.00001 0.00000 -0.00001 -1.95394 Z14 -3.59427 0.00001 0.00259 0.00000 0.00259 -3.59167 X15 -3.14979 0.00000 0.01349 0.00000 0.01349 -3.13630 Y15 -1.70849 0.00001 0.00118 0.00000 0.00118 -1.70732 Z15 3.97671 0.00000 0.00157 0.00000 0.00157 3.97828 Item Value Threshold Converged? Maximum Force 0.002338 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.013488 0.001800 NO RMS Displacement 0.004381 0.001200 NO Predicted change in Energy=-1.077842D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.081228 0.436355 -0.636504 2 17 0 -2.846779 1.555562 0.188519 3 17 0 -0.270232 1.972316 -2.081765 4 15 0 -1.639317 -1.238475 0.731387 5 1 0 -2.863571 -1.914406 0.526320 6 15 0 0.960628 -0.484736 -0.710264 7 1 0 1.964491 0.409259 -0.282066 8 6 0 1.064661 -1.895646 0.569395 9 1 0 1.856282 -2.603750 0.314104 10 1 0 1.309486 -1.431598 1.530329 11 6 0 -0.311289 -2.594528 0.644381 12 1 0 -0.500301 -3.176323 -0.263571 13 1 0 -0.370932 -3.262348 1.507276 14 1 0 1.500739 -1.033979 -1.900632 15 1 0 -1.659660 -0.903473 2.105214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247323 0.000000 3 Cl 2.259573 3.459258 0.000000 4 P 2.233303 3.091814 4.483011 0.000000 5 H 3.170959 3.486412 5.351086 1.413412 0.000000 6 P 2.241210 4.412140 3.071341 3.066952 4.265864 7 H 3.066393 4.968278 3.267422 4.090177 5.418772 8 C 3.390761 5.230226 4.875625 2.787402 3.928513 9 H 4.332996 6.279684 5.585931 3.775886 4.774646 10 H 3.728260 5.291325 5.208585 3.061216 4.319207 11 C 3.379308 4.884646 5.318798 1.900028 2.643984 12 H 3.678042 5.301046 5.465093 2.458160 2.793101 13 H 4.333672 5.575052 6.347682 2.511348 2.998745 14 H 3.229002 5.474595 3.493845 4.102352 5.070745 15 H 3.105920 3.336139 5.266067 1.414228 2.228070 6 7 8 9 10 6 P 0.000000 7 H 1.410788 0.000000 8 C 1.907621 2.616729 0.000000 9 H 2.518283 3.073330 1.092360 0.000000 10 H 2.457337 2.665063 1.094839 1.775424 0.000000 11 C 2.811415 3.880749 1.545088 2.192608 2.182710 12 H 3.094913 4.351085 2.187023 2.492996 3.088279 13 H 3.795480 4.704960 2.192812 2.611110 2.485153 14 H 1.417873 2.217602 2.652107 2.737818 3.459215 15 H 3.868871 4.533965 3.281016 4.296610 3.070055 11 12 13 14 15 11 C 0.000000 12 H 1.094800 0.000000 13 H 1.092762 1.777649 0.000000 14 H 3.492256 3.357643 4.481364 0.000000 15 H 2.609943 3.481537 2.753659 5.104111 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547192 -0.028433 -0.150312 2 17 0 -1.905241 -1.755943 0.320723 3 17 0 -2.041355 1.666552 -0.163499 4 15 0 1.137354 -1.494650 -0.162656 5 1 0 1.164624 -2.501751 -1.153987 6 15 0 1.010201 1.552077 0.165191 7 1 0 0.788227 2.290918 1.346361 8 6 0 2.697664 0.722216 0.485841 9 1 0 3.522232 1.402105 0.259814 10 1 0 2.730593 0.477837 1.552550 11 6 0 2.782336 -0.565354 -0.364035 12 1 0 2.889988 -0.322184 -1.426045 13 1 0 3.627683 -1.187262 -0.059487 14 1 0 1.276948 2.555409 -0.800486 15 1 0 1.319898 -2.201893 1.048346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2414520 0.8304524 0.5194433 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9116696782 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000012 -0.000025 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 -0.000027 0.000055 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95717200 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001237792 0.001363354 0.002329100 2 17 -0.000021854 0.000051235 -0.000068964 3 17 -0.000546595 -0.000692292 -0.001139926 4 15 -0.000653086 -0.000815247 -0.001280655 5 1 0.000059393 0.000014302 0.000019043 6 15 -0.000009448 0.000016092 0.000093460 7 1 0.000087046 0.000028294 -0.000040005 8 6 -0.000005253 -0.000019297 -0.000003583 9 1 0.000021266 -0.000022868 0.000000639 10 1 -0.000013399 -0.000000273 0.000050844 11 6 -0.000071491 -0.000002116 0.000016768 12 1 0.000000112 0.000008932 0.000043705 13 1 -0.000014803 0.000063052 -0.000041300 14 1 -0.000044879 -0.000015187 0.000018588 15 1 -0.000024800 0.000022021 0.000002286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002329100 RMS 0.000551290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 30 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 17 18 20 19 21 22 23 24 25 27 26 29 30 ITU= 0 -1 0 -1 0 0 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00230 0.00435 0.01361 0.02415 Eigenvalues --- 0.02906 0.03198 0.03729 0.04094 0.04309 Eigenvalues --- 0.04968 0.05395 0.05517 0.05826 0.07190 Eigenvalues --- 0.07802 0.08064 0.08494 0.08640 0.12040 Eigenvalues --- 0.14516 0.15256 0.18144 0.19810 0.25823 Eigenvalues --- 0.29185 0.36487 0.47033 0.51474 0.53779 Eigenvalues --- 0.59702 0.62277 0.70980 0.84391 0.88905 Eigenvalues --- 1.00069 1.03118 1.06340 27.07878 RFO step: Lambda=-1.01300373D-05 EMin= 1.19000426D-03 Quartic linear search produced a step of 0.50299. TrRot= 0.002382 0.000998 0.002633 -0.866305 0.001572 0.865359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04322 0.00124 0.00026 -0.00096 0.00124 -2.04199 Y1 0.82459 0.00136 0.00039 0.00060 0.00536 0.82995 Z1 -1.20282 0.00233 0.00035 -0.00321 0.00285 -1.19997 X2 -5.37963 -0.00002 0.00022 0.01436 0.02013 -5.35950 Y2 2.93959 0.00005 0.00020 0.00589 0.01171 2.95130 Z2 0.35625 -0.00007 0.00065 0.01413 0.02642 0.38266 X3 -0.51066 -0.00055 0.00030 -0.00357 -0.00136 -0.51202 Y3 3.72714 -0.00069 0.00115 0.00582 0.01315 3.74029 Z3 -3.93397 -0.00114 0.00117 0.00222 0.01102 -3.92294 X4 -3.09786 -0.00065 -0.00025 -0.00493 -0.00362 -3.10148 Y4 -2.34038 -0.00082 -0.00001 -0.00732 -0.00504 -2.34542 Z4 1.38212 -0.00128 -0.00035 -0.01034 -0.00771 1.37441 X5 -5.41137 0.00006 0.00056 0.00063 0.00113 -5.41024 Y5 -3.61770 0.00001 -0.00083 -0.01550 -0.01138 -3.62908 Z5 0.99460 0.00002 -0.00275 -0.02348 -0.02243 0.97217 X6 1.81532 -0.00001 -0.00003 -0.00302 -0.00291 1.81241 Y6 -0.91602 0.00002 -0.00005 -0.00572 -0.00487 -0.92089 Z6 -1.34221 0.00009 -0.00033 -0.00642 -0.00706 -1.34927 X7 3.71235 0.00009 0.00023 0.00470 0.00746 3.71981 Y7 0.77339 0.00003 -0.00023 -0.00453 -0.00660 0.76679 Z7 -0.53303 -0.00004 -0.00064 -0.02704 -0.02791 -0.56094 X8 2.01192 -0.00001 0.00035 -0.00117 -0.00071 2.01120 Y8 -3.58225 -0.00002 -0.00015 0.01005 0.00770 -3.57456 Z8 1.07600 0.00000 -0.00048 0.01032 0.00614 1.08215 X9 3.50786 0.00002 -0.00026 0.00854 0.00664 3.51451 Y9 -4.92038 -0.00002 -0.00049 0.01566 0.01211 -4.90826 Z9 0.59357 0.00000 -0.00142 0.02585 0.01761 0.61118 X10 2.47457 -0.00001 0.00166 -0.01579 -0.01133 2.46324 Y10 -2.70533 0.00000 -0.00032 0.02259 0.01747 -2.68786 Z10 2.89190 0.00005 -0.00074 0.00794 0.00411 2.89601 X11 -0.58825 -0.00007 0.00022 0.00419 0.00339 -0.58486 Y11 -4.90295 0.00000 0.00025 -0.00075 -0.00041 -4.90335 Z11 1.21770 0.00002 0.00110 0.00299 0.00145 1.21915 X12 -0.94543 0.00000 -0.00019 0.01541 0.01141 -0.93402 Y12 -6.00238 0.00001 -0.00127 -0.00644 -0.00524 -6.00762 Z12 -0.49808 0.00004 0.00218 0.00364 0.00220 -0.49587 X13 -0.70096 -0.00001 0.00060 0.00216 0.00222 -0.69874 Y13 -6.16495 0.00006 0.00162 0.00234 0.00221 -6.16274 Z13 2.84834 -0.00004 0.00221 0.00598 0.00415 2.85249 X14 2.83599 -0.00004 -0.00058 -0.01161 -0.01535 2.82063 Y14 -1.95394 -0.00002 0.00000 -0.02783 -0.02519 -1.97913 Z14 -3.59167 0.00002 -0.00059 -0.00069 -0.00390 -3.59557 X15 -3.13630 -0.00002 -0.00308 -0.02005 -0.01833 -3.15464 Y15 -1.70732 0.00002 -0.00027 -0.00994 -0.01098 -1.71830 Z15 3.97828 0.00000 -0.00036 -0.01037 -0.00694 3.97134 Item Value Threshold Converged? Maximum Force 0.002329 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.027911 0.001800 NO RMS Displacement 0.011460 0.001200 NO Predicted change in Energy=-5.018287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.080573 0.439192 -0.634999 2 17 0 -2.836126 1.561760 0.202497 3 17 0 -0.270950 1.979275 -2.075931 4 15 0 -1.641231 -1.241143 0.727309 5 1 0 -2.862974 -1.920429 0.514449 6 15 0 0.959086 -0.487314 -0.714003 7 1 0 1.968439 0.405765 -0.296836 8 6 0 1.064283 -1.891574 0.572647 9 1 0 1.859798 -2.597341 0.323421 10 1 0 1.303488 -1.422354 1.532503 11 6 0 -0.309496 -2.594743 0.645149 12 1 0 -0.494262 -3.179093 -0.262405 13 1 0 -0.369759 -3.261180 1.509473 14 1 0 1.492615 -1.047309 -1.902694 15 1 0 -1.669361 -0.909283 2.101541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.245779 0.000000 3 Cl 2.259122 3.456253 0.000000 4 P 2.234668 3.091838 4.484073 0.000000 5 H 3.172695 3.496237 5.351295 1.414000 0.000000 6 P 2.241622 4.409344 3.074394 3.067130 4.262753 7 H 3.067890 4.966840 3.264349 4.097670 5.423276 8 C 3.389880 5.222616 4.876606 2.786895 3.927794 9 H 4.334153 6.274109 5.589489 3.776189 4.774859 10 H 3.721178 5.273543 5.202954 3.058193 4.317861 11 C 3.382026 4.884293 5.322350 1.900659 2.644246 12 H 3.684369 5.308121 5.472432 2.459822 2.792586 13 H 4.335524 5.572423 6.350374 2.511767 3.000635 14 H 3.230795 5.475132 3.507191 4.095788 5.057280 15 H 3.107042 3.327726 5.267884 1.414014 2.228450 6 7 8 9 10 6 P 0.000000 7 H 1.410819 0.000000 8 C 1.907480 2.617492 0.000000 9 H 2.517884 3.068415 1.092275 0.000000 10 H 2.457580 2.670330 1.094856 1.775375 0.000000 11 C 2.810312 3.883217 1.544983 2.193023 2.182570 12 H 3.092222 4.349402 2.187254 2.494640 3.088646 13 H 3.795261 4.709184 2.193158 2.611193 2.486276 14 H 1.418180 2.217344 2.650201 2.737336 3.460781 15 H 3.874801 4.551391 3.282563 4.297233 3.069996 11 12 13 14 15 11 C 0.000000 12 H 1.095106 0.000000 13 H 1.093081 1.778143 0.000000 14 H 3.483340 3.344059 4.473538 0.000000 15 H 2.609806 3.481542 2.751531 5.104022 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547822 -0.029122 -0.152639 2 17 0 -1.898672 -1.757996 0.326653 3 17 0 -2.047813 1.660123 -0.163145 4 15 0 1.141406 -1.491979 -0.169955 5 1 0 1.174966 -2.491688 -1.169381 6 15 0 1.007423 1.554111 0.162724 7 1 0 0.779334 2.301021 1.337676 8 6 0 2.692656 0.725255 0.496591 9 1 0 3.518214 1.407405 0.281669 10 1 0 2.715686 0.476006 1.562450 11 6 0 2.786214 -0.558336 -0.358168 12 1 0 2.900748 -0.310388 -1.418669 13 1 0 3.630870 -1.180140 -0.050369 14 1 0 1.282506 2.551463 -0.807251 15 1 0 1.321274 -2.207914 1.036080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2423071 0.8298309 0.5196856 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9149688754 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000084 0.000153 -0.001215 Ang= -0.14 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95717358 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001469248 0.001100227 0.002409309 2 17 -0.000288703 0.000165095 -0.000015651 3 17 -0.000523743 -0.000742824 -0.001174751 4 15 -0.000746298 -0.000986347 -0.001425199 5 1 0.000202816 0.000168869 0.000074130 6 15 0.000095095 0.000020631 0.000064211 7 1 0.000049737 0.000018924 0.000009174 8 6 -0.000033696 0.000004276 -0.000036739 9 1 0.000034837 -0.000101236 -0.000014466 10 1 0.000000425 0.000044432 0.000024482 11 6 -0.000165482 -0.000104802 0.000004645 12 1 0.000000850 0.000142359 0.000211134 13 1 0.000001619 0.000186893 -0.000215275 14 1 -0.000064728 0.000051215 0.000026720 15 1 -0.000031977 0.000032286 0.000058276 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409309 RMS 0.000584197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 31 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 17 18 20 19 21 22 23 24 27 26 29 28 30 31 DE= -1.58D-06 DEPred=-5.02D-06 R= 3.15D-01 Trust test= 3.15D-01 RLast= 7.69D-02 DXMaxT set to 1.54D-01 ITU= 0 0 -1 0 -1 0 0 1 0 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00141 0.00213 0.00426 0.01340 0.02412 Eigenvalues --- 0.02905 0.03197 0.03723 0.04091 0.04307 Eigenvalues --- 0.04961 0.05392 0.05515 0.05827 0.07187 Eigenvalues --- 0.07796 0.08065 0.08480 0.08638 0.12038 Eigenvalues --- 0.14522 0.15247 0.18144 0.19808 0.25818 Eigenvalues --- 0.29168 0.36465 0.47030 0.51463 0.53776 Eigenvalues --- 0.59703 0.62255 0.70975 0.84384 0.88916 Eigenvalues --- 1.00064 1.03116 1.06338 27.08352 RFO step: Lambda=-1.71865453D-06 EMin= 1.41416114D-03 Quartic linear search produced a step of -0.53312. TrRot= 0.000075 -0.000129 -0.000062 -0.000040 -0.000023 -0.000040 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04199 0.00147 -0.00066 -0.00096 -0.00145 -2.04344 Y1 0.82995 0.00110 -0.00286 -0.00069 -0.00351 0.82644 Z1 -1.19997 0.00241 -0.00152 -0.00015 -0.00178 -1.20175 X2 -5.35950 -0.00029 -0.01073 0.00026 -0.01017 -5.36967 Y2 2.95130 0.00017 -0.00624 0.00256 -0.00338 2.94792 Z2 0.38266 -0.00002 -0.01408 0.00067 -0.01359 0.36907 X3 -0.51202 -0.00052 0.00072 0.00083 0.00202 -0.51000 Y3 3.74029 -0.00074 -0.00701 -0.00169 -0.00879 3.73150 Z3 -3.92294 -0.00117 -0.00588 -0.00035 -0.00630 -3.92924 X4 -3.10148 -0.00075 0.00193 -0.00024 0.00155 -3.09993 Y4 -2.34542 -0.00099 0.00269 -0.00142 0.00138 -2.34404 Z4 1.37441 -0.00143 0.00411 -0.00097 0.00300 1.37742 X5 -5.41024 0.00020 -0.00060 -0.00028 -0.00112 -5.41136 Y5 -3.62908 0.00017 0.00607 -0.00131 0.00506 -3.62402 Z5 0.97217 0.00007 0.01196 0.00220 0.01397 0.98614 X6 1.81241 0.00010 0.00155 -0.00016 0.00142 1.81383 Y6 -0.92089 0.00002 0.00260 0.00096 0.00329 -0.91760 Z6 -1.34927 0.00006 0.00377 0.00076 0.00451 -1.34476 X7 3.71981 0.00005 -0.00398 -0.00065 -0.00448 3.71533 Y7 0.76679 0.00002 0.00352 0.00200 0.00509 0.77188 Z7 -0.56094 0.00001 0.01488 0.00006 0.01497 -0.54597 X8 2.01120 -0.00003 0.00038 0.00011 0.00025 2.01146 Y8 -3.57456 0.00000 -0.00410 0.00029 -0.00411 -3.57866 Z8 1.08215 -0.00004 -0.00328 0.00019 -0.00310 1.07904 X9 3.51451 0.00003 -0.00354 0.00050 -0.00337 3.51114 Y9 -4.90826 -0.00010 -0.00646 0.00050 -0.00637 -4.91463 Z9 0.61118 -0.00001 -0.00939 0.00007 -0.00930 0.60188 X10 2.46324 0.00000 0.00604 -0.00063 0.00521 2.46845 Y10 -2.68786 0.00004 -0.00931 -0.00020 -0.00984 -2.69770 Z10 2.89601 0.00002 -0.00219 0.00073 -0.00147 2.89454 X11 -0.58486 -0.00017 -0.00181 0.00021 -0.00194 -0.58680 Y11 -4.90335 -0.00010 0.00022 -0.00026 -0.00013 -4.90348 Z11 1.21915 0.00000 -0.00077 -0.00076 -0.00161 1.21754 X12 -0.93402 0.00000 -0.00608 0.00102 -0.00546 -0.93948 Y12 -6.00762 0.00014 0.00279 -0.00050 0.00224 -6.00538 Z12 -0.49587 0.00021 -0.00117 -0.00036 -0.00161 -0.49749 X13 -0.69874 0.00000 -0.00118 -0.00002 -0.00168 -0.70043 Y13 -6.16274 0.00019 -0.00118 0.00029 -0.00096 -6.16369 Z13 2.85249 -0.00022 -0.00221 -0.00086 -0.00315 2.84934 X14 2.82063 -0.00006 0.00818 -0.00079 0.00740 2.82803 Y14 -1.97913 0.00005 0.01343 0.00161 0.01468 -1.96445 Z14 -3.59557 0.00003 0.00208 0.00080 0.00289 -3.59269 X15 -3.15464 -0.00003 0.00977 0.00220 0.01182 -3.14281 Y15 -1.71830 0.00003 0.00585 -0.00064 0.00534 -1.71296 Z15 3.97134 0.00006 0.00370 -0.00098 0.00259 3.97393 Item Value Threshold Converged? Maximum Force 0.002409 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.014967 0.001800 NO RMS Displacement 0.006287 0.001200 NO Predicted change in Energy=-6.980497D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.081340 0.437333 -0.635939 2 17 0 -2.841509 1.559971 0.195304 3 17 0 -0.269882 1.974625 -2.079263 4 15 0 -1.640413 -1.240411 0.728897 5 1 0 -2.863567 -1.917750 0.521840 6 15 0 0.959840 -0.485574 -0.711617 7 1 0 1.966068 0.408461 -0.288916 8 6 0 1.064417 -1.893747 0.571006 9 1 0 1.858013 -2.600710 0.318499 10 1 0 1.306245 -1.427563 1.531725 11 6 0 -0.310522 -2.594811 0.644296 12 1 0 -0.497149 -3.177909 -0.263259 13 1 0 -0.370649 -3.261687 1.507804 14 1 0 1.496529 -1.039541 -1.901167 15 1 0 -1.663104 -0.906458 2.102911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247103 0.000000 3 Cl 2.259406 3.458158 0.000000 4 P 2.233868 3.093459 4.483366 0.000000 5 H 3.172256 3.493087 5.351965 1.413424 0.000000 6 P 2.241406 4.411010 3.071686 3.066948 4.265089 7 H 3.067239 4.967216 3.264612 4.094071 5.421620 8 C 3.390416 5.227387 4.875303 2.787092 3.928365 9 H 4.333643 6.277894 5.586671 3.775953 4.775050 10 H 3.725207 5.283488 5.205603 3.059796 4.318274 11 C 3.380394 4.885663 5.319697 1.900044 2.644135 12 H 3.681053 5.306017 5.467919 2.458725 2.793621 13 H 4.333990 5.574602 6.347927 2.510887 2.998822 14 H 3.229144 5.474598 3.498160 4.098535 5.064846 15 H 3.105725 3.333298 5.266146 1.414198 2.227916 6 7 8 9 10 6 P 0.000000 7 H 1.410840 0.000000 8 C 1.907618 2.617747 0.000000 9 H 2.518264 3.071764 1.092407 0.000000 10 H 2.457626 2.668535 1.094893 1.775568 0.000000 11 C 2.810907 3.882446 1.545095 2.192880 2.182644 12 H 3.093947 4.350879 2.187135 2.493670 3.088351 13 H 3.795106 4.707274 2.192776 2.611182 2.485268 14 H 1.417725 2.217325 2.651043 2.737670 3.459989 15 H 3.870213 4.541006 3.280373 4.295682 3.068361 11 12 13 14 15 11 C 0.000000 12 H 1.094756 0.000000 13 H 1.092696 1.777551 0.000000 14 H 3.487647 3.351136 4.477206 0.000000 15 H 2.609133 3.481050 2.751671 5.102318 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547404 -0.029025 -0.151848 2 17 0 -1.903570 -1.756324 0.324307 3 17 0 -2.043137 1.664360 -0.163847 4 15 0 1.139340 -1.493551 -0.166749 5 1 0 1.169950 -2.498106 -1.160580 6 15 0 1.008876 1.552635 0.164765 7 1 0 0.783389 2.295335 1.342909 8 6 0 2.695352 0.723104 0.491390 9 1 0 3.520522 1.404104 0.270739 10 1 0 2.723662 0.475908 1.557638 11 6 0 2.784078 -0.562339 -0.361302 12 1 0 2.895456 -0.316721 -1.422319 13 1 0 3.628622 -1.184411 -0.055107 14 1 0 1.279412 2.552903 -0.802820 15 1 0 1.320496 -2.203789 1.042673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2417275 0.8300856 0.5195596 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.8869830983 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 -0.000040 0.000787 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95717545 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001285245 0.001325316 0.002393003 2 17 -0.000052759 -0.000002799 -0.000083601 3 17 -0.000545247 -0.000697104 -0.001166909 4 15 -0.000653620 -0.000717139 -0.001253123 5 1 0.000038661 0.000027731 0.000005055 6 15 -0.000019741 0.000034726 0.000155840 7 1 0.000053436 -0.000003512 -0.000000900 8 6 0.000006262 -0.000013080 -0.000016537 9 1 -0.000012720 -0.000017116 0.000011347 10 1 -0.000003545 0.000009486 0.000006710 11 6 -0.000050738 0.000027606 -0.000001175 12 1 -0.000006830 0.000014488 0.000017258 13 1 -0.000003238 0.000022175 -0.000014477 14 1 0.000001620 -0.000031980 -0.000068023 15 1 -0.000036787 0.000021200 0.000015531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393003 RMS 0.000554694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 32 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 17 18 20 19 21 22 23 24 25 27 26 29 28 30 31 32 DE= -1.86D-06 DEPred=-6.98D-07 R= 2.67D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 2.5817D-01 1.2653D-01 Trust test= 2.67D+00 RLast= 4.22D-02 DXMaxT set to 1.54D-01 ITU= 1 0 0 -1 0 -1 0 0 1 0 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00175 0.00419 0.01265 0.02414 Eigenvalues --- 0.02906 0.03197 0.03712 0.04090 0.04303 Eigenvalues --- 0.04941 0.05382 0.05512 0.05827 0.07166 Eigenvalues --- 0.07788 0.08065 0.08452 0.08611 0.12036 Eigenvalues --- 0.14503 0.15232 0.18144 0.19808 0.25818 Eigenvalues --- 0.29165 0.36427 0.47025 0.51442 0.53772 Eigenvalues --- 0.59698 0.62285 0.70968 0.84374 0.88919 Eigenvalues --- 1.00068 1.03110 1.06336 27.07683 RFO step: Lambda=-1.84970036D-06 EMin= 1.04110565D-03 Quartic linear search produced a step of -0.16516. TrRot= 0.000737 0.000271 0.001195 -1.134580 0.000487 1.134321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04344 0.00129 0.00024 -0.00006 0.00088 -2.04255 Y1 0.82644 0.00133 0.00058 0.00030 0.00221 0.82865 Z1 -1.20175 0.00239 0.00029 -0.00016 0.00211 -1.19964 X2 -5.36967 -0.00005 0.00168 0.00300 0.00626 -5.36341 Y2 2.94792 0.00000 0.00056 0.00129 0.00335 2.95127 Z2 0.36907 -0.00008 0.00225 0.00385 0.00970 0.37877 X3 -0.51000 -0.00055 -0.00033 0.00020 0.00076 -0.50924 Y3 3.73150 -0.00070 0.00145 0.00148 0.00507 3.73657 Z3 -3.92924 -0.00117 0.00104 0.00142 0.00541 -3.92383 X4 -3.09993 -0.00065 -0.00026 -0.00147 -0.00132 -3.10125 Y4 -2.34404 -0.00072 -0.00023 -0.00226 -0.00202 -2.34606 Z4 1.37742 -0.00125 -0.00050 -0.00313 -0.00282 1.37459 X5 -5.41136 0.00004 0.00019 0.00007 0.00025 -5.41111 Y5 -3.62402 0.00003 -0.00084 -0.00406 -0.00365 -3.62768 Z5 0.98614 0.00001 -0.00231 -0.00626 -0.00786 0.97827 X6 1.81383 -0.00002 -0.00024 -0.00100 -0.00102 1.81282 Y6 -0.91760 0.00003 -0.00054 -0.00193 -0.00207 -0.91968 Z6 -1.34476 0.00016 -0.00074 -0.00227 -0.00259 -1.34736 X7 3.71533 0.00005 0.00074 0.00306 0.00462 3.71995 Y7 0.77188 0.00000 -0.00084 -0.00230 -0.00359 0.76829 Z7 -0.54597 0.00000 -0.00247 -0.01112 -0.01283 -0.55880 X8 2.01146 0.00001 -0.00004 -0.00038 -0.00039 2.01107 Y8 -3.57866 -0.00001 0.00068 0.00379 0.00374 -3.57492 Z8 1.07904 -0.00002 0.00051 0.00335 0.00307 1.08211 X9 3.51114 -0.00001 0.00056 0.00296 0.00311 3.51424 Y9 -4.91463 -0.00002 0.00105 0.00551 0.00566 -4.90897 Z9 0.60188 0.00001 0.00154 0.00931 0.00915 0.61103 X10 2.46845 0.00000 -0.00086 -0.00590 -0.00612 2.46232 Y10 -2.69770 0.00001 0.00163 0.00859 0.00857 -2.68913 Z10 2.89454 0.00001 0.00024 0.00243 0.00217 2.89671 X11 -0.58680 -0.00005 0.00032 0.00134 0.00138 -0.58542 Y11 -4.90348 0.00003 0.00002 0.00013 0.00004 -4.90344 Z11 1.21754 0.00000 0.00027 0.00030 -0.00028 1.21727 X12 -0.93948 -0.00001 0.00090 0.00516 0.00514 -0.93434 Y12 -6.00538 0.00001 -0.00037 -0.00097 -0.00061 -6.00599 Z12 -0.49749 0.00002 0.00027 0.00013 -0.00087 -0.49835 X13 -0.70043 0.00000 0.00028 0.00074 0.00074 -0.69968 Y13 -6.16369 0.00002 0.00016 0.00061 -0.00003 -6.16373 Z13 2.84934 -0.00001 0.00052 0.00069 -0.00017 2.84917 X14 2.82803 0.00000 -0.00122 -0.00658 -0.00832 2.81971 Y14 -1.96445 -0.00003 -0.00242 -0.01036 -0.01166 -1.97611 Z14 -3.59269 -0.00007 -0.00048 -0.00113 -0.00186 -3.59455 X15 -3.14281 -0.00004 -0.00195 -0.00513 -0.00597 -3.14879 Y15 -1.71296 0.00002 -0.00088 -0.00346 -0.00501 -1.71796 Z15 3.97393 0.00002 -0.00043 -0.00300 -0.00234 3.97159 Item Value Threshold Converged? Maximum Force 0.002393 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.012827 0.001800 NO RMS Displacement 0.004898 0.001200 NO Predicted change in Energy=-2.657177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.080873 0.438504 -0.634821 2 17 0 -2.838196 1.561743 0.200435 3 17 0 -0.269479 1.977309 -2.076401 4 15 0 -1.641109 -1.241480 0.727403 5 1 0 -2.863435 -1.919683 0.517680 6 15 0 0.959301 -0.486671 -0.712990 7 1 0 1.968513 0.406563 -0.295703 8 6 0 1.064211 -1.891768 0.572630 9 1 0 1.859658 -2.597717 0.323344 10 1 0 1.303004 -1.423025 1.532875 11 6 0 -0.309793 -2.594789 0.644149 12 1 0 -0.494429 -3.178231 -0.263718 13 1 0 -0.370257 -3.261705 1.507717 14 1 0 1.492126 -1.045711 -1.902152 15 1 0 -1.666265 -0.909107 2.101674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246665 0.000000 3 Cl 2.259299 3.457599 0.000000 4 P 2.234248 3.093343 4.483669 0.000000 5 H 3.172827 3.495942 5.352047 1.413515 0.000000 6 P 2.241511 4.410366 3.072456 3.067018 4.263963 7 H 3.068351 4.968405 3.262933 4.097824 5.424088 8 C 3.389615 5.224371 4.875023 2.786680 3.928129 9 H 4.333986 6.275830 5.587742 3.775978 4.775468 10 H 3.721165 5.275773 5.202101 3.057703 4.317002 11 C 3.381005 4.885331 5.320442 1.900204 2.644399 12 H 3.682717 5.308110 5.469554 2.459309 2.794049 13 H 4.334396 5.573630 6.348490 2.511028 2.999522 14 H 3.229450 5.474612 3.503179 4.095125 5.058688 15 H 3.105986 3.330650 5.266756 1.414117 2.227896 6 7 8 9 10 6 P 0.000000 7 H 1.410852 0.000000 8 C 1.907387 2.618032 0.000000 9 H 2.518163 3.069327 1.092357 0.000000 10 H 2.457397 2.670954 1.094903 1.775593 0.000000 11 C 2.810087 3.883570 1.545070 2.193044 2.182654 12 H 3.091872 4.349467 2.187195 2.494667 3.088570 13 H 3.794743 4.709391 2.192900 2.610774 2.486198 14 H 1.417933 2.217368 2.650183 2.737998 3.460859 15 H 3.872259 4.548628 3.280107 4.294880 3.066628 11 12 13 14 15 11 C 0.000000 12 H 1.094860 0.000000 13 H 1.092786 1.777742 0.000000 14 H 3.482845 3.343428 4.472841 0.000000 15 H 2.608816 3.480978 2.750844 5.101443 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547588 -0.029217 -0.152345 2 17 0 -1.901479 -1.757129 0.325987 3 17 0 -2.044893 1.662643 -0.163489 4 15 0 1.140490 -1.492765 -0.169302 5 1 0 1.172993 -2.494924 -1.165618 6 15 0 1.008169 1.553285 0.163376 7 1 0 0.780806 2.300681 1.338199 8 6 0 2.693200 0.723628 0.495735 9 1 0 3.519256 1.405082 0.280104 10 1 0 2.716781 0.474183 1.561584 11 6 0 2.785073 -0.560012 -0.359289 12 1 0 2.898605 -0.312165 -1.419667 13 1 0 3.629480 -1.182085 -0.052397 14 1 0 1.282362 2.549871 -0.807277 15 1 0 1.320986 -2.205802 1.038475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2418543 0.8300375 0.5196660 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9087165086 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 0.000062 -0.000353 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95717715 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001355367 0.001258052 0.002391381 2 17 -0.000132855 0.000038913 -0.000067506 3 17 -0.000549349 -0.000705111 -0.001178665 4 15 -0.000650158 -0.000747560 -0.001280013 5 1 0.000057750 0.000054794 0.000006321 6 15 0.000041382 0.000037417 0.000096940 7 1 0.000026427 -0.000004856 0.000019253 8 6 -0.000020984 -0.000019091 -0.000019900 9 1 0.000002828 -0.000046946 -0.000002447 10 1 0.000002928 0.000006444 0.000009560 11 6 -0.000070345 -0.000018644 0.000007804 12 1 -0.000005878 0.000051454 0.000077487 13 1 -0.000001775 0.000056487 -0.000066277 14 1 -0.000016912 0.000007866 -0.000032263 15 1 -0.000038426 0.000030781 0.000038327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391381 RMS 0.000558187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 33 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 17 18 20 19 21 22 23 24 27 26 29 28 30 31 32 33 DE= -1.70D-06 DEPred=-2.66D-06 R= 6.41D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 2.5817D-01 9.8572D-02 Trust test= 6.41D-01 RLast= 3.29D-02 DXMaxT set to 1.54D-01 ITU= 1 1 0 0 -1 0 -1 0 0 1 0 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00058 0.00163 0.00340 0.01158 0.02401 Eigenvalues --- 0.02901 0.03184 0.03691 0.04086 0.04291 Eigenvalues --- 0.04890 0.05359 0.05511 0.05817 0.07120 Eigenvalues --- 0.07772 0.08062 0.08424 0.08535 0.12029 Eigenvalues --- 0.14457 0.15193 0.18141 0.19806 0.25820 Eigenvalues --- 0.29120 0.36382 0.47024 0.51439 0.53772 Eigenvalues --- 0.59683 0.62329 0.70941 0.84366 0.88913 Eigenvalues --- 1.00067 1.03100 1.06335 27.05905 RFO step: Lambda=-5.82020091D-04 EMin=-5.82017111D-04 I= 1 Eig= -5.82D-04 Dot1= 6.05D-07 I= 1 Stepn= 3.84D-01 RXN= 3.84D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.05D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.84D-01 in eigenvector direction(s). Step.Grad= 4.70D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.154) exceeded in Quadratic search. -- Step size scaled by 0.400 TrRot= -0.003150 -0.002625 -0.005400 -1.045749 -0.002398 1.046707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04255 0.00136 0.00000 -0.00315 -0.00565 -2.04820 Y1 0.82865 0.00126 0.00000 -0.00229 -0.00936 0.81929 Z1 -1.19964 0.00239 0.00000 0.00335 -0.00622 -1.20586 X2 -5.36341 -0.00013 0.00000 -0.01377 -0.02018 -5.38359 Y2 2.95127 0.00004 0.00000 0.00075 -0.00629 2.94498 Z2 0.37877 -0.00007 0.00000 -0.01320 -0.03119 0.34758 X3 -0.50924 -0.00055 0.00000 0.00592 0.00394 -0.50530 Y3 3.73657 -0.00071 0.00000 -0.01810 -0.02939 3.70719 Z3 -3.92383 -0.00118 0.00000 -0.01006 -0.02378 -3.94761 X4 -3.10125 -0.00065 0.00000 0.00893 0.00636 -3.09489 Y4 -2.34606 -0.00075 0.00000 0.00393 0.00122 -2.34483 Z4 1.37459 -0.00128 0.00000 0.01247 0.00822 1.38281 X5 -5.41111 0.00006 0.00000 -0.01155 -0.01251 -5.42361 Y5 -3.62768 0.00005 0.00000 0.02293 0.01730 -3.61038 Z5 0.97827 0.00001 0.00000 0.07291 0.06848 1.04676 X6 1.81282 0.00004 0.00000 0.00192 0.00124 1.81406 Y6 -0.91968 0.00004 0.00000 0.00941 0.00576 -0.91391 Z6 -1.34736 0.00010 0.00000 0.01279 0.01146 -1.33590 X7 3.71995 0.00003 0.00000 -0.00410 -0.00736 3.71259 Y7 0.76829 0.00000 0.00000 0.01001 0.00984 0.77814 Z7 -0.55880 0.00002 0.00000 0.02566 0.02311 -0.53569 X8 2.01107 -0.00002 0.00000 -0.00483 -0.00586 2.00520 Y8 -3.57492 -0.00002 0.00000 -0.00277 -0.00121 -3.57614 Z8 1.08211 -0.00002 0.00000 0.00069 0.00513 1.08724 X9 3.51424 0.00000 0.00000 0.00170 0.00250 3.51674 Y9 -4.90897 -0.00005 0.00000 0.00100 0.00305 -4.90593 Z9 0.61103 0.00000 0.00000 0.00764 0.01665 0.62768 X10 2.46232 0.00000 0.00000 -0.02286 -0.02693 2.43540 Y10 -2.68913 0.00001 0.00000 -0.01068 -0.00492 -2.69405 Z10 2.89671 0.00001 0.00000 0.01019 0.01332 2.91003 X11 -0.58542 -0.00007 0.00000 -0.00641 -0.00630 -0.59172 Y11 -4.90344 -0.00002 0.00000 -0.00410 -0.00481 -4.90825 Z11 1.21727 0.00001 0.00000 -0.02721 -0.02314 1.19413 X12 -0.93434 -0.00001 0.00000 -0.00473 -0.00150 -0.93583 Y12 -6.00599 0.00005 0.00000 0.02692 0.02227 -5.98371 Z12 -0.49835 0.00008 0.00000 -0.04826 -0.04237 -0.54072 X13 -0.69968 0.00000 0.00000 -0.01233 -0.01292 -0.71260 Y13 -6.16373 0.00006 0.00000 -0.03149 -0.02897 -6.19270 Z13 2.84917 -0.00007 0.00000 -0.04895 -0.04235 2.80683 X14 2.81971 -0.00002 0.00000 0.00966 0.01268 2.83239 Y14 -1.97611 0.00001 0.00000 0.02235 0.01501 -1.96109 Z14 -3.59455 -0.00003 0.00000 0.01176 0.01383 -3.58072 X15 -3.14879 -0.00004 0.00000 0.07877 0.07247 -3.07631 Y15 -1.71796 0.00003 0.00000 0.00778 0.01049 -1.70747 Z15 3.97159 0.00004 0.00000 0.01439 0.00884 3.98043 Item Value Threshold Converged? Maximum Force 0.002391 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.072473 0.001800 NO RMS Displacement 0.022170 0.001200 NO Predicted change in Energy=-1.063647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.083863 0.433549 -0.638113 2 17 0 -2.848873 1.558416 0.183931 3 17 0 -0.267392 1.961758 -2.088985 4 15 0 -1.637744 -1.240833 0.731753 5 1 0 -2.870053 -1.910530 0.553919 6 15 0 0.959958 -0.483621 -0.706926 7 1 0 1.964619 0.411772 -0.283474 8 6 0 1.061107 -1.892410 0.575343 9 1 0 1.860978 -2.596104 0.332154 10 1 0 1.288756 -1.425630 1.539922 11 6 0 -0.313126 -2.597333 0.631907 12 1 0 -0.495221 -3.166445 -0.286138 13 1 0 -0.377093 -3.277037 1.485308 14 1 0 1.498838 -1.037766 -1.894835 15 1 0 -1.627914 -0.903556 2.106352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.248631 0.000000 3 Cl 2.259884 3.463074 0.000000 4 P 2.233131 3.098828 4.482301 0.000000 5 H 3.179012 3.488685 5.362220 1.413755 0.000000 6 P 2.241237 4.412566 3.065348 3.064511 4.277240 7 H 3.069118 4.970207 3.262545 4.091309 5.428476 8 C 3.388726 5.229661 4.870130 2.780794 3.931260 9 H 4.335010 6.282094 5.582650 3.773261 4.785587 10 H 3.718831 5.278561 5.202399 3.041659 4.301513 11 C 3.375386 4.888859 5.309488 1.898598 2.648708 12 H 3.664743 5.299524 5.440646 2.459562 2.814755 13 H 4.333231 5.584342 6.342916 2.510620 2.991601 14 H 3.227145 5.473940 3.486317 4.096139 5.083829 15 H 3.100957 3.353766 5.259458 1.415406 2.228666 6 7 8 9 10 6 P 0.000000 7 H 1.410809 0.000000 8 C 1.907651 2.619762 0.000000 9 H 2.520736 3.071979 1.092758 0.000000 10 H 2.458417 2.675371 1.095500 1.776557 0.000000 11 C 2.807311 3.883395 1.545521 2.194672 2.182523 12 H 3.080933 4.342171 2.188029 2.501848 3.089904 13 H 3.794307 4.713758 2.194003 2.608141 2.491133 14 H 1.417249 2.216888 2.650246 2.742087 3.462965 15 H 3.845512 4.510837 3.248485 4.264372 3.016681 11 12 13 14 15 11 C 0.000000 12 H 1.095378 0.000000 13 H 1.092878 1.778821 0.000000 14 H 3.478489 3.330983 4.467529 0.000000 15 H 2.602218 3.482481 2.753845 5.079773 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547295 -0.029993 -0.150712 2 17 0 -1.911354 -1.754085 0.321718 3 17 0 -2.033770 1.672123 -0.167149 4 15 0 1.138408 -1.494623 -0.162391 5 1 0 1.164974 -2.521604 -1.133630 6 15 0 1.010452 1.549078 0.170384 7 1 0 0.787726 2.290834 1.349609 8 6 0 2.695818 0.714686 0.490484 9 1 0 3.524156 1.395214 0.278686 10 1 0 2.722078 0.453978 1.554186 11 6 0 2.778235 -0.562019 -0.376619 12 1 0 2.873169 -0.305130 -1.437207 13 1 0 3.628744 -1.184851 -0.088355 14 1 0 1.281153 2.549678 -0.796113 15 1 0 1.332133 -2.177785 1.062001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2408635 0.8308824 0.5198555 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0195218196 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000146 -0.000073 0.001501 Ang= -0.17 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95715590 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.000916763 0.001649534 0.002226588 2 17 0.000292544 -0.000247485 -0.000149880 3 17 -0.000621181 -0.000542765 -0.001144346 4 15 -0.000999042 -0.000491412 -0.000662357 5 1 0.000260371 0.000096306 -0.000183655 6 15 0.000156517 -0.000075485 0.000289948 7 1 -0.000008298 0.000015339 0.000064930 8 6 0.000075009 -0.000082643 0.000176114 9 1 -0.000253626 0.000177531 -0.000046581 10 1 0.000048815 -0.000157403 -0.000298951 11 6 0.000201686 -0.000419773 -0.000045831 12 1 0.000016913 0.000149194 0.000411434 13 1 0.000042017 0.000117021 -0.000112387 14 1 0.000040430 -0.000132715 -0.000190609 15 1 -0.000168918 -0.000055244 -0.000334419 ------------------------------------------------------------------- Cartesian Forces: Max 0.002226588 RMS 0.000547361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 34 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 17 18 20 19 21 22 23 24 27 26 29 28 30 31 32 34 33 ITU= 0 1 1 0 0 -1 0 -1 0 0 1 0 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Energy rises -- skip Quadratic search. Quartic linear search produced a step of -0.99586. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04820 0.00092 0.00563 0.00000 0.00563 -2.04258 Y1 0.81929 0.00165 0.00932 0.00000 0.00932 0.82861 Z1 -1.20586 0.00223 0.00619 0.00000 0.00619 -1.19966 X2 -5.38359 0.00029 0.02009 0.00000 0.02009 -5.36350 Y2 2.94498 -0.00025 0.00626 0.00000 0.00626 2.95124 Z2 0.34758 -0.00015 0.03106 0.00000 0.03106 0.37864 X3 -0.50530 -0.00062 -0.00393 0.00000 -0.00393 -0.50922 Y3 3.70719 -0.00054 0.02926 0.00000 0.02926 3.73645 Z3 -3.94761 -0.00114 0.02368 0.00000 0.02368 -3.92393 X4 -3.09489 -0.00100 -0.00633 0.00000 -0.00633 -3.10122 Y4 -2.34483 -0.00049 -0.00122 0.00000 -0.00122 -2.34605 Z4 1.38281 -0.00066 -0.00819 0.00000 -0.00819 1.37463 X5 -5.42361 0.00026 0.01245 0.00000 0.01245 -5.41116 Y5 -3.61038 0.00010 -0.01723 0.00000 -0.01723 -3.62760 Z5 1.04676 -0.00018 -0.06820 0.00000 -0.06820 0.97856 X6 1.81406 0.00016 -0.00124 0.00000 -0.00124 1.81282 Y6 -0.91391 -0.00008 -0.00574 0.00000 -0.00574 -0.91965 Z6 -1.33590 0.00029 -0.01141 0.00000 -0.01141 -1.34731 X7 3.71259 -0.00001 0.00733 0.00000 0.00733 3.71992 Y7 0.77814 0.00002 -0.00980 0.00000 -0.00980 0.76833 Z7 -0.53569 0.00006 -0.02301 0.00000 -0.02301 -0.55870 X8 2.00520 0.00008 0.00584 0.00000 0.00584 2.01104 Y8 -3.57614 -0.00008 0.00121 0.00000 0.00121 -3.57493 Z8 1.08724 0.00018 -0.00511 0.00000 -0.00511 1.08213 X9 3.51674 -0.00025 -0.00249 0.00000 -0.00249 3.51425 Y9 -4.90593 0.00018 -0.00303 0.00000 -0.00303 -4.90896 Z9 0.62768 -0.00005 -0.01658 0.00000 -0.01658 0.61110 X10 2.43540 0.00005 0.02682 0.00000 0.02682 2.46221 Y10 -2.69405 -0.00016 0.00490 0.00000 0.00490 -2.68915 Z10 2.91003 -0.00030 -0.01326 0.00000 -0.01326 2.89677 X11 -0.59172 0.00020 0.00627 0.00000 0.00627 -0.58545 Y11 -4.90825 -0.00042 0.00479 0.00000 0.00479 -4.90346 Z11 1.19413 -0.00005 0.02304 0.00000 0.02304 1.21717 X12 -0.93583 0.00002 0.00149 0.00000 0.00149 -0.93434 Y12 -5.98371 0.00015 -0.02218 0.00000 -0.02218 -6.00589 Z12 -0.54072 0.00041 0.04219 0.00000 0.04219 -0.49853 X13 -0.71260 0.00004 0.01287 0.00000 0.01287 -0.69974 Y13 -6.19270 0.00012 0.02885 0.00000 0.02885 -6.16385 Z13 2.80683 -0.00011 0.04217 0.00000 0.04217 2.84900 X14 2.83239 0.00004 -0.01263 0.00000 -0.01263 2.81976 Y14 -1.96109 -0.00013 -0.01495 0.00000 -0.01495 -1.97605 Z14 -3.58072 -0.00019 -0.01377 0.00000 -0.01377 -3.59449 X15 -3.07631 -0.00017 -0.07217 0.00000 -0.07217 -3.14849 Y15 -1.70747 -0.00006 -0.01045 0.00000 -0.01045 -1.71792 Z15 3.98043 -0.00033 -0.00880 0.00000 -0.00880 3.97163 Item Value Threshold Converged? Maximum Force 0.002227 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.072173 0.001800 NO RMS Displacement 0.022079 0.001200 NO Predicted change in Energy=-4.403253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.080885 0.438483 -0.634835 2 17 0 -2.838240 1.561729 0.200367 3 17 0 -0.269470 1.977244 -2.076453 4 15 0 -1.641095 -1.241478 0.727421 5 1 0 -2.863462 -1.919646 0.517830 6 15 0 0.959304 -0.486659 -0.712965 7 1 0 1.968497 0.406585 -0.295653 8 6 0 1.064198 -1.891771 0.572641 9 1 0 1.859663 -2.597710 0.323380 10 1 0 1.302945 -1.423036 1.532904 11 6 0 -0.309807 -2.594800 0.644099 12 1 0 -0.494433 -3.178183 -0.263811 13 1 0 -0.370285 -3.261769 1.507624 14 1 0 1.492154 -1.045678 -1.902122 15 1 0 -1.666107 -0.909084 2.101694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246673 0.000000 3 Cl 2.259302 3.457621 0.000000 4 P 2.234244 3.093366 4.483663 0.000000 5 H 3.172852 3.495910 5.352088 1.413514 0.000000 6 P 2.241509 4.410375 3.072426 3.067008 4.264018 7 H 3.068354 4.968412 3.262931 4.097797 5.424106 8 C 3.389612 5.224392 4.875003 2.786655 3.928141 9 H 4.333991 6.275856 5.587721 3.775966 4.775510 10 H 3.721155 5.275784 5.202102 3.057636 4.316937 11 C 3.380982 4.885345 5.320396 1.900197 2.644415 12 H 3.682643 5.308075 5.469434 2.459309 2.794133 13 H 4.334391 5.573675 6.348467 2.511025 2.999486 14 H 3.229440 5.474609 3.503109 4.095129 5.058792 15 H 3.105964 3.330744 5.266726 1.414121 2.227896 6 7 8 9 10 6 P 0.000000 7 H 1.410852 0.000000 8 C 1.907388 2.618040 0.000000 9 H 2.518174 3.069338 1.092358 0.000000 10 H 2.457401 2.670972 1.094905 1.775596 0.000000 11 C 2.810075 3.883569 1.545071 2.193051 2.182653 12 H 3.091827 4.349436 2.187198 2.494696 3.088574 13 H 3.794741 4.709408 2.192904 2.610762 2.486217 14 H 1.417930 2.217366 2.650183 2.738015 3.460867 15 H 3.872148 4.548472 3.279975 4.294754 3.066421 11 12 13 14 15 11 C 0.000000 12 H 1.094862 0.000000 13 H 1.092786 1.777746 0.000000 14 H 3.482826 3.343376 4.472818 0.000000 15 H 2.608787 3.480983 2.750854 5.101353 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547587 -0.029220 -0.152339 2 17 0 -1.901520 -1.757116 0.325970 3 17 0 -2.044847 1.662682 -0.163504 4 15 0 1.140481 -1.492773 -0.169273 5 1 0 1.172960 -2.495034 -1.165485 6 15 0 1.008178 1.553267 0.163405 7 1 0 0.780834 2.300640 1.338246 8 6 0 2.693211 0.723591 0.495714 9 1 0 3.519276 1.405041 0.280098 10 1 0 2.716803 0.474100 1.561554 11 6 0 2.785045 -0.560021 -0.359361 12 1 0 2.898500 -0.312136 -1.419740 13 1 0 3.629477 -1.182096 -0.052545 14 1 0 1.282356 2.549870 -0.807231 15 1 0 1.321032 -2.205686 1.038573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2418504 0.8300412 0.5196668 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9092665472 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000006 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000146 0.000073 -0.001495 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95717717 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001353590 0.001259590 0.002390679 2 17 -0.000131136 0.000037727 -0.000067831 3 17 -0.000549634 -0.000704394 -0.001178546 4 15 -0.000651151 -0.000746318 -0.001277963 5 1 0.000058001 0.000054657 0.000005401 6 15 0.000041856 0.000036932 0.000097737 7 1 0.000026311 -0.000004751 0.000019454 8 6 -0.000020591 -0.000019329 -0.000019192 9 1 0.000001841 -0.000046052 -0.000002647 10 1 0.000003157 0.000005843 0.000008443 11 6 -0.000069191 -0.000020002 0.000007613 12 1 -0.000005854 0.000051678 0.000078530 13 1 -0.000001626 0.000056501 -0.000066195 14 1 -0.000016666 0.000007277 -0.000032952 15 1 -0.000038908 0.000030639 0.000037468 ------------------------------------------------------------------- Cartesian Forces: Max 0.002390679 RMS 0.000557958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 35 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 17 18 20 19 21 22 23 24 27 26 29 28 30 31 32 34 35 ITU= 0 0 1 1 0 0 -1 0 -1 0 0 1 0 1 0 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00230 0.00348 0.01127 0.02386 Eigenvalues --- 0.02895 0.03174 0.03677 0.04080 0.04279 Eigenvalues --- 0.04833 0.05337 0.05509 0.05809 0.07068 Eigenvalues --- 0.07757 0.08058 0.08380 0.08483 0.12022 Eigenvalues --- 0.14398 0.15150 0.18139 0.19801 0.25821 Eigenvalues --- 0.29072 0.36339 0.47021 0.51431 0.53771 Eigenvalues --- 0.59656 0.62431 0.70930 0.84357 0.88905 Eigenvalues --- 1.00072 1.03089 1.06333 27.04381 RFO step: Lambda=-5.21500293D-06 EMin= 1.24270184D-03 Quartic linear search produced a step of -0.00381. TrRot= 0.000894 0.000849 0.003093 1.246926 -0.000948 -1.247073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04258 0.00135 0.00000 0.00152 0.00289 -2.03968 Y1 0.82861 0.00126 0.00000 0.00245 0.00468 0.83329 Z1 -1.19966 0.00239 0.00000 0.00319 0.00642 -1.19325 X2 -5.36350 -0.00013 0.00000 -0.00303 -0.00182 -5.36531 Y2 2.95124 0.00004 0.00000 -0.00148 -0.00018 2.95106 Z2 0.37864 -0.00007 0.00000 0.00024 0.00437 0.38301 X3 -0.50922 -0.00055 0.00000 0.00519 0.00782 -0.50141 Y3 3.73645 -0.00070 0.00000 0.00347 0.00791 3.74436 Z3 -3.92393 -0.00118 0.00000 0.00584 0.01215 -3.91178 X4 -3.10122 -0.00065 0.00000 -0.00087 -0.00074 -3.10196 Y4 -2.34605 -0.00075 0.00000 -0.00222 -0.00215 -2.34820 Z4 1.37463 -0.00128 0.00000 -0.00290 -0.00285 1.37178 X5 -5.41116 0.00006 0.00000 0.00048 0.00055 -5.41061 Y5 -3.62760 0.00005 0.00000 -0.00402 -0.00325 -3.63086 Z5 0.97856 0.00001 0.00000 -0.00545 -0.00725 0.97130 X6 1.81282 0.00004 0.00000 -0.00214 -0.00097 1.81185 Y6 -0.91965 0.00004 0.00000 -0.00370 -0.00191 -0.92156 Z6 -1.34731 0.00010 0.00000 -0.00465 -0.00184 -1.34915 X7 3.71992 0.00003 0.00000 0.01030 0.01149 3.73141 Y7 0.76833 0.00000 0.00000 -0.00816 -0.00733 0.76100 Z7 -0.55870 0.00002 0.00000 -0.02662 -0.02172 -0.58042 X8 2.01104 -0.00002 0.00000 -0.00011 -0.00007 2.01097 Y8 -3.57493 -0.00002 0.00000 0.00609 0.00567 -3.56926 Z8 1.08213 -0.00002 0.00000 0.00438 0.00487 1.08701 X9 3.51425 0.00000 0.00000 0.00498 0.00497 3.51922 Y9 -4.90896 -0.00005 0.00000 0.00833 0.00811 -4.90086 Z9 0.61110 0.00000 0.00000 0.01443 0.01417 0.62527 X10 2.46221 0.00000 0.00000 -0.00915 -0.00953 2.45268 Y10 -2.68915 0.00001 0.00000 0.01413 0.01202 -2.67713 Z10 2.89677 0.00001 0.00000 0.00294 0.00437 2.90113 X11 -0.58545 -0.00007 0.00000 0.00221 0.00201 -0.58344 Y11 -4.90346 -0.00002 0.00000 0.00083 0.00067 -4.90279 Z11 1.21717 0.00001 0.00000 -0.00006 -0.00155 1.21562 X12 -0.93434 -0.00001 0.00000 0.00756 0.00772 -0.92662 Y12 -6.00589 0.00005 0.00000 0.00013 0.00157 -6.00433 Z12 -0.49853 0.00008 0.00000 -0.00112 -0.00371 -0.50224 X13 -0.69974 0.00000 0.00000 0.00163 0.00075 -0.69898 Y13 -6.16385 0.00006 0.00000 0.00058 -0.00103 -6.16488 Z13 2.84900 -0.00007 0.00000 -0.00005 -0.00271 2.84629 X14 2.81976 -0.00002 0.00000 -0.02264 -0.02095 2.79881 Y14 -1.97605 0.00001 0.00000 -0.02084 -0.01717 -1.99321 Z14 -3.59449 -0.00003 0.00000 -0.00517 -0.00303 -3.59752 X15 -3.14849 -0.00004 0.00000 -0.00356 -0.00412 -3.15260 Y15 -1.71792 0.00003 0.00000 -0.00535 -0.00760 -1.72552 Z15 3.97163 0.00004 0.00000 -0.00227 -0.00168 3.96994 Item Value Threshold Converged? Maximum Force 0.002391 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.021717 0.001800 NO RMS Displacement 0.007632 0.001200 NO Predicted change in Energy=-3.180859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.079354 0.440959 -0.631440 2 17 0 -2.839202 1.561631 0.202678 3 17 0 -0.265334 1.981433 -2.070026 4 15 0 -1.641485 -1.242615 0.725912 5 1 0 -2.863173 -1.921366 0.513991 6 15 0 0.958789 -0.487667 -0.713939 7 1 0 1.974575 0.402704 -0.307145 8 6 0 1.064161 -1.888771 0.575220 9 1 0 1.862291 -2.593421 0.330881 10 1 0 1.297903 -1.416677 1.535214 11 6 0 -0.308743 -2.594445 0.643278 12 1 0 -0.490345 -3.177352 -0.265774 13 1 0 -0.369886 -3.262313 1.506191 14 1 0 1.481067 -1.054764 -1.903725 15 1 0 -1.668286 -0.913106 2.100804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246936 0.000000 3 Cl 2.259472 3.459221 0.000000 4 P 2.234461 3.093880 4.483920 0.000000 5 H 3.174051 3.496965 5.353293 1.413554 0.000000 6 P 2.241246 4.411864 3.071466 3.066683 4.262710 7 H 3.071337 4.977497 3.258424 4.104896 5.429490 8 C 3.387968 5.223055 4.872716 2.785812 3.927946 9 H 4.334375 6.275742 5.587525 3.775868 4.776526 10 H 3.714372 5.268929 5.195057 3.053731 4.314182 11 C 3.381187 4.885726 5.320014 1.900125 2.644780 12 H 3.684131 5.309853 5.469828 2.460035 2.795683 13 H 4.334402 5.573787 6.348002 2.510972 2.999846 14 H 3.226709 5.472401 3.506574 4.086638 5.046659 15 H 3.105719 3.331404 5.267110 1.414080 2.227626 6 7 8 9 10 6 P 0.000000 7 H 1.410695 0.000000 8 C 1.906863 2.618832 0.000000 9 H 2.518366 3.065363 1.092358 0.000000 10 H 2.456980 2.676251 1.095033 1.775861 0.000000 11 C 2.808414 3.885839 1.545144 2.193395 2.182659 12 H 3.087920 4.346762 2.187281 2.496371 3.088910 13 H 3.793813 4.713495 2.193129 2.609864 2.487717 14 H 1.417732 2.217393 2.648499 2.739756 3.462779 15 H 3.873668 4.560703 3.278047 4.291977 3.061332 11 12 13 14 15 11 C 0.000000 12 H 1.095050 0.000000 13 H 1.092889 1.778085 0.000000 14 H 3.472933 3.327872 4.463948 0.000000 15 H 2.607612 3.480667 2.749214 5.096543 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547757 -0.029140 -0.150858 2 17 0 -1.902201 -1.757852 0.324281 3 17 0 -2.043718 1.664141 -0.161675 4 15 0 1.140392 -1.492901 -0.170215 5 1 0 1.173811 -2.494506 -1.167112 6 15 0 1.008897 1.553174 0.159458 7 1 0 0.781620 2.312574 1.326385 8 6 0 2.691105 0.722269 0.499901 9 1 0 3.519372 1.402895 0.290215 10 1 0 2.708203 0.470443 1.565447 11 6 0 2.785126 -0.559957 -0.357144 12 1 0 2.900533 -0.310059 -1.417034 13 1 0 3.629176 -1.182411 -0.049675 14 1 0 1.287423 2.538964 -0.820647 15 1 0 1.320953 -2.206868 1.036960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2413995 0.8303888 0.5196357 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9240600869 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000095 0.000137 Ang= 0.02 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95717994 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001305155 0.001231379 0.002276736 2 17 -0.000094123 0.000031538 -0.000053208 3 17 -0.000597927 -0.000679777 -0.001172159 4 15 -0.000683908 -0.000709069 -0.001220149 5 1 0.000074081 0.000086397 -0.000033468 6 15 0.000051551 0.000063262 0.000143767 7 1 0.000011966 0.000028221 0.000080409 8 6 -0.000065374 -0.000069943 0.000055453 9 1 -0.000005062 -0.000038204 -0.000026057 10 1 0.000026892 -0.000028311 -0.000050554 11 6 -0.000015340 -0.000140061 -0.000011359 12 1 -0.000011509 0.000106845 0.000192448 13 1 0.000001479 0.000088368 -0.000135092 14 1 0.000048876 -0.000021661 -0.000109871 15 1 -0.000046758 0.000051016 0.000063106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276736 RMS 0.000542717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 36 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 17 18 20 19 21 22 23 24 27 26 29 28 30 31 32 34 35 36 DE= -2.77D-06 DEPred=-3.18D-06 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 2.5817D-01 1.5358D-01 Trust test= 8.72D-01 RLast= 5.12D-02 DXMaxT set to 1.54D-01 ITU= 1 0 0 1 1 0 0 -1 0 -1 0 0 1 0 1 0 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00219 0.00367 0.01131 0.02383 Eigenvalues --- 0.02894 0.03172 0.03675 0.04077 0.04278 Eigenvalues --- 0.04826 0.05336 0.05508 0.05809 0.07067 Eigenvalues --- 0.07755 0.08060 0.08377 0.08477 0.12020 Eigenvalues --- 0.14395 0.15146 0.18140 0.19798 0.25822 Eigenvalues --- 0.29064 0.36336 0.47019 0.51422 0.53769 Eigenvalues --- 0.59657 0.62459 0.70930 0.84354 0.88909 Eigenvalues --- 1.00070 1.03087 1.06332 27.04363 RFO step: Lambda=-1.42841170D-06 EMin= 1.33531961D-03 Quartic linear search produced a step of 0.07016. TrRot= 0.000202 -0.000065 -0.000002 -0.111261 0.000174 0.111157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.03968 0.00131 0.00020 -0.00037 -0.00008 -2.03976 Y1 0.83329 0.00123 0.00033 -0.00069 -0.00019 0.83311 Z1 -1.19325 0.00228 0.00045 -0.00074 0.00008 -1.19317 X2 -5.36531 -0.00009 -0.00013 0.00178 0.00223 -5.36308 Y2 2.95106 0.00003 -0.00001 0.00153 0.00201 2.95306 Z2 0.38301 -0.00005 0.00031 0.00200 0.00329 0.38629 X3 -0.50141 -0.00060 0.00055 -0.00094 -0.00048 -0.50189 Y3 3.74436 -0.00068 0.00056 -0.00021 0.00041 3.74477 Z3 -3.91178 -0.00117 0.00085 -0.00039 0.00062 -3.91116 X4 -3.10196 -0.00068 -0.00005 -0.00077 -0.00062 -3.10258 Y4 -2.34820 -0.00071 -0.00015 -0.00066 -0.00058 -2.34878 Z4 1.37178 -0.00122 -0.00020 -0.00123 -0.00094 1.37083 X5 -5.41061 0.00007 0.00004 0.00062 0.00064 -5.40997 Y5 -3.63086 0.00009 -0.00023 -0.00115 -0.00089 -3.63175 Z5 0.97130 -0.00003 -0.00051 -0.00504 -0.00469 0.96661 X6 1.81185 0.00005 -0.00007 0.00022 0.00002 1.81187 Y6 -0.92156 0.00006 -0.00013 0.00015 -0.00021 -0.92177 Z6 -1.34915 0.00014 -0.00013 -0.00004 -0.00051 -1.34965 X7 3.73141 0.00001 0.00081 -0.00104 -0.00006 3.73135 Y7 0.76100 0.00003 -0.00051 0.00147 0.00051 0.76151 Z7 -0.58042 0.00008 -0.00152 0.00125 -0.00091 -0.58133 X8 2.01097 -0.00007 0.00000 0.00033 0.00034 2.01131 Y8 -3.56926 -0.00007 0.00040 -0.00025 -0.00015 -3.56941 Z8 1.08701 0.00006 0.00034 -0.00007 -0.00014 1.08686 X9 3.51922 -0.00001 0.00035 -0.00026 -0.00011 3.51911 Y9 -4.90086 -0.00004 0.00057 -0.00054 -0.00042 -4.90127 Z9 0.62527 -0.00003 0.00099 -0.00114 -0.00085 0.62442 X10 2.45268 0.00003 -0.00067 0.00189 0.00165 2.45433 Y10 -2.67713 -0.00003 0.00084 -0.00039 0.00007 -2.67706 Z10 2.90113 -0.00005 0.00031 -0.00061 -0.00079 2.90035 X11 -0.58344 -0.00002 0.00014 0.00044 0.00048 -0.58296 Y11 -4.90279 -0.00014 0.00005 0.00012 0.00014 -4.90265 Z11 1.21562 -0.00001 -0.00011 0.00155 0.00144 1.21706 X12 -0.92662 -0.00001 0.00054 0.00044 0.00047 -0.92614 Y12 -6.00433 0.00011 0.00011 -0.00162 -0.00147 -6.00579 Z12 -0.50224 0.00019 -0.00026 0.00348 0.00326 -0.49898 X13 -0.69898 0.00000 0.00005 0.00072 0.00082 -0.69816 Y13 -6.16488 0.00009 -0.00007 0.00208 0.00196 -6.16292 Z13 2.84629 -0.00014 -0.00019 0.00237 0.00218 2.84847 X14 2.79881 0.00005 -0.00147 0.00140 -0.00070 2.79811 Y14 -1.99321 -0.00002 -0.00120 0.00119 -0.00031 -1.99352 Z14 -3.59752 -0.00011 -0.00021 -0.00046 -0.00120 -3.59872 X15 -3.15260 -0.00005 -0.00029 -0.00503 -0.00461 -3.15721 Y15 -1.72552 0.00005 -0.00053 -0.00053 -0.00088 -1.72640 Z15 3.96994 0.00006 -0.00012 -0.00124 -0.00084 3.96910 Item Value Threshold Converged? Maximum Force 0.002277 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.004687 0.001800 NO RMS Displacement 0.001495 0.001200 NO Predicted change in Energy=-6.178694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.079396 0.440860 -0.631398 2 17 0 -2.838022 1.562693 0.204417 3 17 0 -0.265587 1.981650 -2.069699 4 15 0 -1.641815 -1.242922 0.725413 5 1 0 -2.862832 -1.921839 0.511511 6 15 0 0.958800 -0.487779 -0.714206 7 1 0 1.974545 0.402973 -0.307626 8 6 0 1.064340 -1.888851 0.575143 9 1 0 1.862233 -2.593643 0.330431 10 1 0 1.298776 -1.416638 1.534799 11 6 0 -0.308489 -2.594372 0.644040 12 1 0 -0.490094 -3.178129 -0.264047 13 1 0 -0.369451 -3.261275 1.507345 14 1 0 1.480695 -1.054926 -1.904359 15 1 0 -1.670726 -0.913571 2.100358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247190 0.000000 3 Cl 2.259431 3.458981 0.000000 4 P 2.234362 3.094160 4.483806 0.000000 5 H 3.173205 3.498126 5.352154 1.413352 0.000000 6 P 2.241311 4.411821 3.071573 3.066912 4.261899 7 H 3.071290 4.976740 3.258115 4.105387 5.429176 8 C 3.388053 5.222933 4.872850 2.786231 3.927826 9 H 4.334340 6.275620 5.587624 3.776084 4.776017 10 H 3.714621 5.268722 5.194997 3.054891 4.315243 11 C 3.381372 4.886000 5.320357 1.900210 2.644718 12 H 3.685011 5.311084 5.471206 2.459780 2.794573 13 H 4.334057 5.573342 6.347779 2.510793 3.000454 14 H 3.226743 5.472676 3.506797 4.086699 5.045214 15 H 3.105905 3.330023 5.267456 1.414136 2.227590 6 7 8 9 10 6 P 0.000000 7 H 1.410845 0.000000 8 C 1.906977 2.619201 0.000000 9 H 2.518356 3.065850 1.092359 0.000000 10 H 2.456906 2.676225 1.094936 1.775760 0.000000 11 C 2.808663 3.886128 1.545046 2.193258 2.182615 12 H 3.088677 4.347487 2.186949 2.495691 3.088487 13 H 3.793656 4.713295 2.192785 2.609841 2.487251 14 H 1.417918 2.217862 2.648908 2.739983 3.462909 15 H 3.875239 4.562858 3.279944 4.293842 3.064453 11 12 13 14 15 11 C 0.000000 12 H 1.094703 0.000000 13 H 1.092599 1.777442 0.000000 14 H 3.473530 3.329058 4.464386 0.000000 15 H 2.607996 3.480305 2.748944 5.097959 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547660 -0.029144 -0.151340 2 17 0 -1.902175 -1.757715 0.325310 3 17 0 -2.043878 1.663856 -0.161854 4 15 0 1.140379 -1.492874 -0.171228 5 1 0 1.173816 -2.492611 -1.169712 6 15 0 1.008823 1.553299 0.159639 7 1 0 0.780784 2.312528 1.326710 8 6 0 2.691036 0.722349 0.500585 9 1 0 3.519263 1.403016 0.290873 10 1 0 2.707871 0.471011 1.566151 11 6 0 2.785499 -0.560015 -0.356027 12 1 0 2.902276 -0.310490 -1.415496 13 1 0 3.628841 -1.182459 -0.047624 14 1 0 1.287402 2.539227 -0.820581 15 1 0 1.319921 -2.208961 1.034909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2413706 0.8302866 0.5196392 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9003817115 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000019 -0.000017 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95718088 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001308723 0.001291931 0.002326500 2 17 -0.000059470 -0.000016502 -0.000082386 3 17 -0.000595748 -0.000685349 -0.001185619 4 15 -0.000600524 -0.000645071 -0.001176224 5 1 0.000003858 0.000025548 -0.000025692 6 15 0.000050131 0.000056652 0.000105582 7 1 -0.000023376 -0.000029526 0.000058450 8 6 -0.000029695 -0.000034594 -0.000014189 9 1 -0.000002636 -0.000041430 -0.000023760 10 1 0.000028186 -0.000004260 0.000005603 11 6 -0.000028428 0.000049230 -0.000003682 12 1 -0.000041948 -0.000000287 -0.000008086 13 1 -0.000011406 -0.000016636 0.000029502 14 1 0.000046119 0.000009172 -0.000038612 15 1 -0.000043786 0.000041120 0.000032614 ------------------------------------------------------------------- Cartesian Forces: Max 0.002326500 RMS 0.000542397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 37 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 17 18 20 19 21 22 23 24 27 26 29 28 30 31 32 34 35 36 37 DE= -9.38D-07 DEPred=-6.18D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.00D-02 DXMaxT set to 1.54D-01 ITU= 0 1 0 0 1 1 0 0 -1 0 -1 0 0 1 0 1 0 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00018 0.00186 0.00333 0.01131 0.02378 Eigenvalues --- 0.02895 0.03163 0.03674 0.04073 0.04272 Eigenvalues --- 0.04812 0.05332 0.05507 0.05808 0.07048 Eigenvalues --- 0.07748 0.08061 0.08359 0.08472 0.12022 Eigenvalues --- 0.14368 0.15141 0.18140 0.19798 0.25818 Eigenvalues --- 0.29061 0.36327 0.47048 0.51407 0.53767 Eigenvalues --- 0.59640 0.62394 0.70928 0.84355 0.88909 Eigenvalues --- 1.00079 1.03086 1.06334 27.04769 RFO step: Lambda=-2.08504853D-04 EMin=-1.81265530D-04 Quartic linear search produced a step of 1.95309. Maximum step size ( 0.154) exceeded in Quadratic search. -- Step size scaled by 0.371 TrRot= 0.004052 0.002620 0.007851 1.836995 -0.002686 -1.838089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.03976 0.00131 -0.00015 0.00271 0.00669 -2.03308 Y1 0.83311 0.00129 -0.00037 0.00285 0.01042 0.84352 Z1 -1.19317 0.00233 0.00015 0.00144 0.01306 -1.18011 X2 -5.36308 -0.00006 0.00435 0.00972 0.02166 -5.34143 Y2 2.95306 -0.00002 0.00392 0.00072 0.01204 2.96510 Z2 0.38629 -0.00008 0.00642 0.01409 0.03981 0.42611 X3 -0.50189 -0.00060 -0.00093 0.00244 0.00692 -0.49497 Y3 3.74477 -0.00069 0.00080 0.01373 0.02778 3.77256 Z3 -3.91116 -0.00119 0.00121 0.01269 0.03186 -3.87931 X4 -3.10258 -0.00060 -0.00122 -0.00913 -0.00792 -3.11050 Y4 -2.34878 -0.00065 -0.00113 -0.00668 -0.00528 -2.35407 Z4 1.37083 -0.00118 -0.00184 -0.01572 -0.01362 1.35722 X5 -5.40997 0.00000 0.00126 0.00796 0.00990 -5.40007 Y5 -3.63175 0.00003 -0.00175 -0.02483 -0.02034 -3.65209 Z5 0.96661 -0.00003 -0.00915 -0.06681 -0.07376 0.89285 X6 1.81187 0.00005 0.00004 -0.00367 -0.00156 1.81031 Y6 -0.92177 0.00006 -0.00041 -0.00869 -0.00492 -0.92669 Z6 -1.34965 0.00011 -0.00099 -0.01305 -0.00988 -1.35953 X7 3.73135 -0.00002 -0.00011 0.01417 0.01848 3.74983 Y7 0.76151 -0.00003 0.00099 -0.01381 -0.01266 0.74885 Z7 -0.58133 0.00006 -0.00178 -0.04948 -0.04412 -0.62545 X8 2.01131 -0.00003 0.00066 0.00405 0.00564 2.01695 Y8 -3.56941 -0.00003 -0.00029 0.00996 0.00726 -3.56215 Z8 1.08686 -0.00001 -0.00028 0.00434 0.00125 1.08812 X9 3.51911 0.00000 -0.00022 0.00482 0.00374 3.52285 Y9 -4.90127 -0.00004 -0.00082 0.00950 0.00583 -4.89545 Z9 0.62442 -0.00002 -0.00166 0.00994 0.00096 0.62538 X10 2.45433 0.00003 0.00322 0.00849 0.01490 2.46923 Y10 -2.67706 0.00000 0.00014 0.02522 0.01780 -2.65926 Z10 2.90035 0.00001 -0.00153 -0.00455 -0.00686 2.89349 X11 -0.58296 -0.00003 0.00094 0.00796 0.00847 -0.57449 Y11 -4.90265 0.00005 0.00027 0.00475 0.00507 -4.89758 Z11 1.21706 0.00000 0.00281 0.01997 0.01835 1.23541 X12 -0.92614 -0.00004 0.00093 0.01311 0.01116 -0.91499 Y12 -6.00579 0.00000 -0.00287 -0.02416 -0.02221 -6.02800 Z12 -0.49898 -0.00001 0.00637 0.03641 0.03565 -0.46333 X13 -0.69816 -0.00001 0.00161 0.01187 0.01286 -0.68530 Y13 -6.16292 -0.00002 0.00383 0.02828 0.02801 -6.13491 Z13 2.84847 0.00003 0.00426 0.04040 0.03710 2.88557 X14 2.79811 0.00005 -0.00137 -0.03656 -0.03866 2.75944 Y14 -1.99352 0.00001 -0.00060 -0.03728 -0.02890 -2.02242 Z14 -3.59872 -0.00004 -0.00234 -0.01632 -0.01802 -3.61673 X15 -3.15721 -0.00004 -0.00900 -0.06818 -0.07225 -3.22946 Y15 -1.72640 0.00004 -0.00172 -0.01410 -0.01990 -1.74630 Z15 3.96910 0.00003 -0.00165 -0.01576 -0.01179 3.95732 Item Value Threshold Converged? Maximum Force 0.002327 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.073761 0.001800 NO RMS Displacement 0.024467 0.001200 NO Predicted change in Energy=-5.399695D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.075858 0.446374 -0.624487 2 17 0 -2.826563 1.569065 0.225486 3 17 0 -0.261924 1.996351 -2.052840 4 15 0 -1.646008 -1.245719 0.718208 5 1 0 -2.857592 -1.932604 0.472478 6 15 0 0.957974 -0.490384 -0.719433 7 1 0 1.984324 0.396274 -0.330976 8 6 0 1.067323 -1.885007 0.575806 9 1 0 1.864211 -2.590560 0.330937 10 1 0 1.306658 -1.407220 1.531166 11 6 0 -0.304009 -2.591690 0.653752 12 1 0 -0.484190 -3.189880 -0.245181 13 1 0 -0.362646 -3.246453 1.526978 14 1 0 1.460235 -1.070217 -1.913893 15 1 0 -1.708957 -0.924100 2.094121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246743 0.000000 3 Cl 2.259449 3.456980 0.000000 4 P 2.234072 3.091843 4.483905 0.000000 5 H 3.168192 3.510507 5.343352 1.414260 0.000000 6 P 2.241206 4.411000 3.074082 3.068886 4.249612 7 H 3.074634 4.982943 3.251260 4.120223 5.432620 8 C 3.386630 5.216866 4.872537 2.791260 3.926564 9 H 4.333567 6.270323 5.589507 3.778916 4.769524 10 H 3.709318 5.258003 5.185542 3.066793 4.328722 11 C 3.385185 4.884524 5.327056 1.901777 2.643491 12 H 3.703550 5.325016 5.496728 2.461240 2.780075 13 H 4.332948 5.563630 6.349191 2.510789 3.010469 14 H 3.224032 5.469861 3.519798 4.075230 5.008204 15 H 3.109637 3.310092 5.274488 1.414404 2.228491 6 7 8 9 10 6 P 0.000000 7 H 1.410834 0.000000 8 C 1.906455 2.620569 0.000000 9 H 2.516998 3.061655 1.092152 0.000000 10 H 2.455069 2.679439 1.094658 1.775305 0.000000 11 C 2.809577 3.890255 1.544677 2.192119 2.183363 12 H 3.097100 4.354471 2.187215 2.491201 3.088758 13 H 3.792930 4.714840 2.191592 2.611437 2.483822 14 H 1.419580 2.220561 2.648936 2.741150 3.464908 15 H 3.900861 4.611378 3.307017 4.318963 3.105521 11 12 13 14 15 11 C 0.000000 12 H 1.094704 0.000000 13 H 1.093013 1.777223 0.000000 14 H 3.467021 3.325411 4.460773 0.000000 15 H 2.613313 3.479389 2.743634 5.111683 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547504 -0.029129 -0.152556 2 17 0 -1.896120 -1.759845 0.330885 3 17 0 -2.049448 1.658839 -0.158812 4 15 0 1.141144 -1.491561 -0.181506 5 1 0 1.180534 -2.467324 -1.204476 6 15 0 1.007140 1.556187 0.152173 7 1 0 0.773507 2.332947 1.306519 8 6 0 2.686046 0.727488 0.511484 9 1 0 3.515085 1.407989 0.305554 10 1 0 2.692855 0.483213 1.578517 11 6 0 2.790899 -0.558485 -0.337814 12 1 0 2.929355 -0.314708 -1.396010 13 1 0 3.626874 -1.181858 -0.010356 14 1 0 1.292190 2.526636 -0.843909 15 1 0 1.308468 -2.237587 1.008447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2410494 0.8301059 0.5196620 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.8188304916 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 0.000245 -0.000877 Ang= 0.10 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95716399 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001651283 0.001393272 0.002411959 2 17 -0.000246261 0.000054269 -0.000114713 3 17 -0.000637689 -0.000776801 -0.001246094 4 15 -0.000633179 -0.000935057 -0.001092144 5 1 0.000240375 0.000156258 0.000193264 6 15 -0.000104563 -0.000169949 -0.000522009 7 1 -0.000045499 -0.000116119 0.000071230 8 6 0.000007627 0.000084991 -0.000232862 9 1 0.000149824 -0.000150491 -0.000015261 10 1 -0.000085809 0.000004666 0.000204319 11 6 -0.000340982 -0.000011002 0.000289056 12 1 0.000028101 0.000122428 -0.000060980 13 1 -0.000056288 0.000062498 -0.000220555 14 1 0.000027061 0.000307748 0.000504242 15 1 0.000045998 -0.000026711 -0.000169453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411959 RMS 0.000612063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 38 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 17 18 20 19 21 22 23 24 27 26 29 28 30 31 32 34 35 36 38 37 DE= 1.69D-05 DEPred=-5.40D-06 R=-3.13D+00 Trust test=-3.13D+00 RLast= 1.64D-01 DXMaxT set to 7.68D-02 ITU= -1 0 1 0 0 1 1 0 0 -1 0 -1 0 0 1 0 1 0 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Energy rises -- skip Quadratic search. Quartic linear search produced a step of -0.86242. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.03308 0.00165 -0.00577 0.00000 -0.00577 -2.03884 Y1 0.84352 0.00139 -0.00899 0.00000 -0.00899 0.83454 Z1 -1.18011 0.00241 -0.01126 0.00000 -0.01126 -1.19137 X2 -5.34143 -0.00025 -0.01868 0.00000 -0.01868 -5.36011 Y2 2.96510 0.00005 -0.01039 0.00000 -0.01039 2.95472 Z2 0.42611 -0.00011 -0.03434 0.00000 -0.03434 0.39177 X3 -0.49497 -0.00064 -0.00597 0.00000 -0.00597 -0.50093 Y3 3.77256 -0.00078 -0.02396 0.00000 -0.02396 3.74860 Z3 -3.87931 -0.00125 -0.02748 0.00000 -0.02748 -3.90678 X4 -3.11050 -0.00063 0.00683 0.00000 0.00683 -3.10367 Y4 -2.35407 -0.00094 0.00456 0.00000 0.00456 -2.34951 Z4 1.35722 -0.00109 0.01174 0.00000 0.01174 1.36896 X5 -5.40007 0.00024 -0.00854 0.00000 -0.00854 -5.40861 Y5 -3.65209 0.00016 0.01754 0.00000 0.01754 -3.63455 Z5 0.89285 0.00019 0.06361 0.00000 0.06361 0.95647 X6 1.81031 -0.00010 0.00135 0.00000 0.00135 1.81166 Y6 -0.92669 -0.00017 0.00425 0.00000 0.00425 -0.92245 Z6 -1.35953 -0.00052 0.00852 0.00000 0.00852 -1.35101 X7 3.74983 -0.00005 -0.01594 0.00000 -0.01594 3.73389 Y7 0.74885 -0.00012 0.01092 0.00000 0.01092 0.75977 Z7 -0.62545 0.00007 0.03805 0.00000 0.03805 -0.58740 X8 2.01695 0.00001 -0.00486 0.00000 -0.00486 2.01209 Y8 -3.56215 0.00008 -0.00627 0.00000 -0.00627 -3.56841 Z8 1.08812 -0.00023 -0.00108 0.00000 -0.00108 1.08704 X9 3.52285 0.00015 -0.00322 0.00000 -0.00322 3.51962 Y9 -4.89545 -0.00015 -0.00502 0.00000 -0.00502 -4.90047 Z9 0.62538 -0.00002 -0.00082 0.00000 -0.00082 0.62456 X10 2.46923 -0.00009 -0.01285 0.00000 -0.01285 2.45638 Y10 -2.65926 0.00000 -0.01535 0.00000 -0.01535 -2.67461 Z10 2.89349 0.00020 0.00592 0.00000 0.00592 2.89941 X11 -0.57449 -0.00034 -0.00730 0.00000 -0.00730 -0.58179 Y11 -4.89758 -0.00001 -0.00437 0.00000 -0.00437 -4.90196 Z11 1.23541 0.00029 -0.01583 0.00000 -0.01583 1.21958 X12 -0.91499 0.00003 -0.00962 0.00000 -0.00962 -0.92461 Y12 -6.02800 0.00012 0.01915 0.00000 0.01915 -6.00885 Z12 -0.46333 -0.00006 -0.03075 0.00000 -0.03075 -0.49407 X13 -0.68530 -0.00006 -0.01109 0.00000 -0.01109 -0.69639 Y13 -6.13491 0.00006 -0.02416 0.00000 -0.02416 -6.15906 Z13 2.88557 -0.00022 -0.03200 0.00000 -0.03200 2.85357 X14 2.75944 0.00003 0.03334 0.00000 0.03334 2.79279 Y14 -2.02242 0.00031 0.02492 0.00000 0.02492 -1.99750 Z14 -3.61673 0.00050 0.01554 0.00000 0.01554 -3.60120 X15 -3.22946 0.00005 0.06231 0.00000 0.06231 -3.16715 Y15 -1.74630 -0.00003 0.01716 0.00000 0.01716 -1.72914 Z15 3.95732 -0.00017 0.01016 0.00000 0.01016 3.96748 Item Value Threshold Converged? Maximum Force 0.002412 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.063613 0.001800 NO RMS Displacement 0.021100 0.001200 NO Predicted change in Energy=-2.219248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.078909 0.441619 -0.630447 2 17 0 -2.836446 1.563570 0.207316 3 17 0 -0.265083 1.983672 -2.067379 4 15 0 -1.642392 -1.243307 0.724422 5 1 0 -2.862111 -1.923321 0.506140 6 15 0 0.958687 -0.488138 -0.714925 7 1 0 1.975891 0.402051 -0.310839 8 6 0 1.064750 -1.888322 0.575234 9 1 0 1.862505 -2.593219 0.330501 10 1 0 1.299860 -1.415343 1.534299 11 6 0 -0.307872 -2.594003 0.645376 12 1 0 -0.489282 -3.179746 -0.261451 13 1 0 -0.368514 -3.259236 1.510046 14 1 0 1.477880 -1.057029 -1.905671 15 1 0 -1.675986 -0.915020 2.099500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247121 0.000000 3 Cl 2.259428 3.458703 0.000000 4 P 2.234314 3.093819 4.483807 0.000000 5 H 3.172472 3.499765 5.350902 1.413428 0.000000 6 P 2.241290 4.411696 3.071903 3.067183 4.260193 7 H 3.071729 4.977569 3.257134 4.107425 5.429647 8 C 3.387856 5.222093 4.872803 2.786920 3.927625 9 H 4.334233 6.274886 5.587879 3.776471 4.775103 10 H 3.713890 5.267241 5.193692 3.056525 4.317077 11 C 3.381896 4.885795 5.321277 1.900413 2.644492 12 H 3.687560 5.312999 5.474717 2.459960 2.792511 13 H 4.333901 5.572006 6.347973 2.510765 3.001753 14 H 3.226347 5.472262 3.508552 4.085117 5.040120 15 H 3.106377 3.327226 5.268391 1.414122 2.227635 6 7 8 9 10 6 P 0.000000 7 H 1.410824 0.000000 8 C 1.906903 2.619372 0.000000 9 H 2.518168 3.065259 1.092330 0.000000 10 H 2.456648 2.676653 1.094893 1.775695 0.000000 11 C 2.808783 3.886677 1.544992 2.193099 2.182711 12 H 3.089823 4.348423 2.186970 2.495060 3.088506 13 H 3.793540 4.713479 2.192607 2.610048 2.486766 14 H 1.418123 2.218202 2.648889 2.740123 3.463159 15 H 3.878752 4.569531 3.283647 4.297281 3.070087 11 12 13 14 15 11 C 0.000000 12 H 1.094687 0.000000 13 H 1.092642 1.777388 0.000000 14 H 3.472613 3.328529 4.463856 0.000000 15 H 2.608677 3.480135 2.748142 5.099845 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547639 -0.029143 -0.151507 2 17 0 -1.901335 -1.758008 0.326075 3 17 0 -2.044640 1.663165 -0.161435 4 15 0 1.140476 -1.492693 -0.172639 5 1 0 1.174720 -2.489134 -1.174493 6 15 0 1.008584 1.553697 0.158610 7 1 0 0.779768 2.315340 1.323929 8 6 0 2.690351 0.723058 0.502087 9 1 0 3.518691 1.403703 0.292894 10 1 0 2.705808 0.472695 1.567859 11 6 0 2.786250 -0.559804 -0.353522 12 1 0 2.906009 -0.311073 -1.412829 13 1 0 3.628589 -1.182374 -0.042492 14 1 0 1.288041 2.537493 -0.823796 15 1 0 1.318323 -2.212897 1.031279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2413335 0.8302679 0.5196439 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.8926538024 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000034 -0.000121 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 -0.000211 0.000756 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95718116 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001357223 0.001303830 0.002337657 2 17 -0.000086954 -0.000006293 -0.000086193 3 17 -0.000601072 -0.000696745 -0.001194889 4 15 -0.000591249 -0.000679328 -0.001178208 5 1 0.000020035 0.000034601 -0.000000168 6 15 0.000022739 0.000024855 0.000023449 7 1 -0.000020805 -0.000036584 0.000062454 8 6 -0.000024556 -0.000018685 -0.000045139 9 1 0.000018494 -0.000056521 -0.000022521 10 1 0.000013372 -0.000001978 0.000035238 11 6 -0.000069054 0.000049085 0.000036976 12 1 -0.000034123 0.000011267 -0.000024024 13 1 -0.000017748 -0.000011355 0.000002440 14 1 0.000045402 0.000046449 0.000028545 15 1 -0.000031704 0.000037403 0.000024385 ------------------------------------------------------------------- Cartesian Forces: Max 0.002337657 RMS 0.000548366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 39 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 17 18 20 19 21 22 23 24 27 26 29 28 30 31 32 34 35 36 37 39 ITU= 0 -1 0 1 0 0 1 1 0 0 -1 0 -1 0 0 1 0 1 0 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00113 0.00209 0.00341 0.01125 0.02374 Eigenvalues --- 0.02893 0.03151 0.03670 0.04066 0.04263 Eigenvalues --- 0.04792 0.05327 0.05506 0.05807 0.07026 Eigenvalues --- 0.07741 0.08061 0.08327 0.08463 0.12022 Eigenvalues --- 0.14337 0.15133 0.18141 0.19799 0.25818 Eigenvalues --- 0.29053 0.36313 0.47070 0.51388 0.53764 Eigenvalues --- 0.59626 0.62350 0.70887 0.84350 0.88902 Eigenvalues --- 1.00083 1.03086 1.06335 27.03712 RFO step: Lambda=-6.66715527D-07 EMin= 1.13111031D-03 Quartic linear search produced a step of -0.40543. TrRot= 0.000035 -0.000131 -0.000099 0.216295 0.000032 -0.216333 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.03884 0.00136 -0.00037 -0.00044 -0.00078 -2.03963 Y1 0.83454 0.00130 -0.00058 -0.00047 -0.00111 0.83343 Z1 -1.19137 0.00234 -0.00073 -0.00014 -0.00091 -1.19228 X2 -5.36011 -0.00009 -0.00121 0.00039 -0.00066 -5.36076 Y2 2.95472 -0.00001 -0.00067 0.00108 0.00048 2.95520 Z2 0.39177 -0.00009 -0.00222 0.00053 -0.00164 0.39013 X3 -0.50093 -0.00060 -0.00039 0.00012 -0.00021 -0.50115 Y3 3.74860 -0.00070 -0.00155 -0.00118 -0.00287 3.74573 Z3 -3.90678 -0.00119 -0.00178 -0.00067 -0.00256 -3.90934 X4 -3.10367 -0.00059 0.00044 0.00003 0.00046 -3.10321 Y4 -2.34951 -0.00068 0.00029 -0.00043 -0.00014 -2.34965 Z4 1.36896 -0.00118 0.00076 -0.00028 0.00049 1.36945 X5 -5.40861 0.00002 -0.00055 -0.00041 -0.00103 -5.40964 Y5 -3.63455 0.00003 0.00113 -0.00012 0.00109 -3.63346 Z5 0.95647 0.00000 0.00411 0.00156 0.00577 0.96223 X6 1.81166 0.00002 0.00009 0.00000 0.00005 1.81170 Y6 -0.92245 0.00002 0.00027 0.00066 0.00073 -0.92172 Z6 -1.35101 0.00002 0.00055 0.00061 0.00101 -1.35000 X7 3.73389 -0.00002 -0.00103 -0.00065 -0.00163 3.73226 Y7 0.75977 -0.00004 0.00071 0.00112 0.00155 0.76131 Z7 -0.58740 0.00006 0.00246 0.00115 0.00339 -0.58401 X8 2.01209 -0.00002 -0.00031 -0.00011 -0.00050 2.01159 Y8 -3.56841 -0.00002 -0.00041 0.00010 -0.00050 -3.56891 Z8 1.08704 -0.00005 -0.00007 0.00013 -0.00008 1.08696 X9 3.51962 0.00002 -0.00021 0.00026 -0.00008 3.51954 Y9 -4.90047 -0.00006 -0.00032 0.00027 -0.00031 -4.90079 Z9 0.62456 -0.00002 -0.00005 0.00039 0.00016 0.62472 X10 2.45638 0.00001 -0.00083 -0.00084 -0.00164 2.45474 Y10 -2.67461 0.00000 -0.00099 -0.00013 -0.00133 -2.67594 Z10 2.89941 0.00004 0.00038 0.00053 0.00075 2.90016 X11 -0.58179 -0.00007 -0.00047 -0.00009 -0.00068 -0.58247 Y11 -4.90196 0.00005 -0.00028 -0.00016 -0.00054 -4.90250 Z11 1.21958 0.00004 -0.00102 -0.00084 -0.00191 1.21767 X12 -0.92461 -0.00003 -0.00062 0.00029 -0.00054 -0.92514 Y12 -6.00885 0.00001 0.00124 0.00014 0.00127 -6.00757 Z12 -0.49407 -0.00002 -0.00199 -0.00114 -0.00316 -0.49723 X13 -0.69639 -0.00002 -0.00072 -0.00033 -0.00115 -0.69754 Y13 -6.15906 -0.00001 -0.00156 -0.00043 -0.00207 -6.16114 Z13 2.85357 0.00000 -0.00207 -0.00106 -0.00316 2.85041 X14 2.79279 0.00005 0.00216 0.00046 0.00247 2.79526 Y14 -1.99750 0.00005 0.00161 0.00149 0.00284 -1.99465 Z14 -3.60120 0.00003 0.00100 0.00056 0.00139 -3.59980 X15 -3.16715 -0.00003 0.00403 0.00180 0.00593 -3.16123 Y15 -1.72914 0.00004 0.00111 -0.00021 0.00091 -1.72822 Z15 3.96748 0.00002 0.00066 -0.00022 0.00045 3.96793 Item Value Threshold Converged? Maximum Force 0.002338 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.005925 0.001800 NO RMS Displacement 0.001914 0.001200 NO Predicted change in Energy=-6.546432D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.079324 0.441032 -0.630928 2 17 0 -2.836793 1.563822 0.206446 3 17 0 -0.265196 1.982153 -2.068732 4 15 0 -1.642150 -1.243379 0.724681 5 1 0 -2.862656 -1.922743 0.509193 6 15 0 0.958713 -0.487753 -0.714390 7 1 0 1.975027 0.402870 -0.309046 8 6 0 1.064488 -1.888588 0.575194 9 1 0 1.862461 -2.593384 0.330586 10 1 0 1.298991 -1.416046 1.534697 11 6 0 -0.308230 -2.594289 0.644365 12 1 0 -0.489565 -3.179072 -0.263122 13 1 0 -0.369124 -3.260333 1.508372 14 1 0 1.479186 -1.055526 -1.904933 15 1 0 -1.672850 -0.914536 2.099738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247343 0.000000 3 Cl 2.259456 3.458980 0.000000 4 P 2.234208 3.094531 4.483661 0.000000 5 H 3.172945 3.499780 5.351701 1.413367 0.000000 6 P 2.241250 4.411662 3.071259 3.066982 4.261363 7 H 3.071502 4.976661 3.257181 4.106421 5.429656 8 C 3.387888 5.222558 4.872478 2.786491 3.927848 9 H 4.334315 6.275410 5.587414 3.776258 4.775814 10 H 3.714169 5.267692 5.194145 3.055527 4.315983 11 C 3.381439 4.886235 5.320392 1.900197 2.644682 12 H 3.686223 5.312722 5.472550 2.459900 2.793992 13 H 4.333715 5.572870 6.347451 2.510551 3.000868 14 H 3.226259 5.472347 3.506735 4.085694 5.042982 15 H 3.105861 3.328901 5.267679 1.414165 2.227545 6 7 8 9 10 6 P 0.000000 7 H 1.410818 0.000000 8 C 1.906975 2.619492 0.000000 9 H 2.518416 3.065835 1.092397 0.000000 10 H 2.456809 2.676727 1.094959 1.775812 0.000000 11 C 2.808710 3.886543 1.545041 2.193252 2.182683 12 H 3.089393 4.348176 2.187054 2.495505 3.088583 13 H 3.793550 4.713503 2.192658 2.609976 2.486905 14 H 1.417975 2.218024 2.648961 2.740338 3.463164 15 H 3.876414 4.565612 3.281164 4.294981 3.066370 11 12 13 14 15 11 C 0.000000 12 H 1.094708 0.000000 13 H 1.092626 1.777442 0.000000 14 H 3.472977 3.328810 4.464088 0.000000 15 H 2.608040 3.480143 2.748123 5.098295 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547578 -0.029279 -0.151675 2 17 0 -1.902114 -1.757683 0.326236 3 17 0 -2.043822 1.663732 -0.162002 4 15 0 1.140473 -1.492749 -0.172352 5 1 0 1.174448 -2.491141 -1.172184 6 15 0 1.008556 1.553359 0.159622 7 1 0 0.779847 2.313544 1.325906 8 6 0 2.690595 0.722510 0.501654 9 1 0 3.518977 1.403235 0.292540 10 1 0 2.706618 0.471218 1.567267 11 6 0 2.785791 -0.559823 -0.354918 12 1 0 2.904256 -0.310414 -1.414232 13 1 0 3.628532 -1.182476 -0.045206 14 1 0 1.287431 2.538365 -0.821522 15 1 0 1.319235 -2.210614 1.032877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2412997 0.8302813 0.5196732 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9000329813 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000002 0.000092 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95718172 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001311252 0.001354111 0.002344375 2 17 -0.000041248 -0.000050463 -0.000102581 3 17 -0.000603199 -0.000683554 -0.001196248 4 15 -0.000613260 -0.000624784 -0.001141222 5 1 0.000006198 0.000021736 -0.000022950 6 15 0.000019188 0.000018446 0.000066298 7 1 -0.000020308 -0.000033944 0.000067625 8 6 -0.000005483 -0.000027095 -0.000022024 9 1 -0.000018793 -0.000023369 -0.000018611 10 1 0.000016967 -0.000017068 -0.000003164 11 6 -0.000028911 0.000018597 0.000025921 12 1 -0.000032103 0.000014604 -0.000008984 13 1 -0.000011096 -0.000022234 0.000008667 14 1 0.000060759 0.000017842 -0.000015414 15 1 -0.000039964 0.000037174 0.000018313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002344375 RMS 0.000546130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 40 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 17 18 20 19 21 22 23 24 27 26 29 28 30 31 32 34 35 36 38 37 39 40 DE= -5.63D-07 DEPred=-6.55D-08 R= 8.60D+00 Trust test= 8.60D+00 RLast= 1.28D-02 DXMaxT set to 7.68D-02 ITU= 0 0 -1 0 1 0 0 1 1 0 0 -1 0 -1 0 0 1 0 1 0 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00040 0.00184 0.00321 0.01126 0.02369 Eigenvalues --- 0.02889 0.03142 0.03668 0.04058 0.04253 Eigenvalues --- 0.04768 0.05324 0.05504 0.05806 0.07010 Eigenvalues --- 0.07736 0.08059 0.08302 0.08457 0.12021 Eigenvalues --- 0.14321 0.15127 0.18142 0.19801 0.25819 Eigenvalues --- 0.29050 0.36308 0.47075 0.51382 0.53761 Eigenvalues --- 0.59600 0.62317 0.70859 0.84346 0.88907 Eigenvalues --- 1.00085 1.03087 1.06334 27.02450 RFO step: Lambda=-4.01087763D-04 EMin=-3.98283364D-04 I= 1 Eig= -3.98D-04 Dot1= -6.43D-06 I= 1 Stepn= -1.92D-01 RXN= 1.92D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.43D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.92D-01 in eigenvector direction(s). Step.Grad= -1.58D-04. Quartic linear search produced a step of 0.07378. Maximum step size ( 0.077) exceeded in Quadratic search. -- Step size scaled by 0.400 TrRot= 0.001914 0.001436 0.004237 -1.412346 0.001353 1.411886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.03963 0.00131 -0.00006 0.00207 0.00406 -2.03557 Y1 0.83343 0.00135 -0.00008 0.00241 0.00629 0.83972 Z1 -1.19228 0.00234 -0.00007 0.00152 0.00724 -1.18504 X2 -5.36076 -0.00004 -0.00005 0.00253 0.00584 -5.35492 Y2 2.95520 -0.00005 0.00004 -0.00130 0.00210 2.95730 Z2 0.39013 -0.00010 -0.00012 0.00573 0.01494 0.40506 X3 -0.50115 -0.00060 -0.00002 0.00249 0.00528 -0.49587 Y3 3.74573 -0.00068 -0.00021 0.00757 0.01423 3.75996 Z3 -3.90934 -0.00120 -0.00019 0.00699 0.01616 -3.89317 X4 -3.10321 -0.00061 0.00003 -0.00390 -0.00275 -3.10596 Y4 -2.34965 -0.00062 -0.00001 -0.00278 -0.00174 -2.35139 Z4 1.36945 -0.00114 0.00004 -0.00679 -0.00499 1.36445 X5 -5.40964 0.00001 -0.00008 0.00422 0.00459 -5.40505 Y5 -3.63346 0.00002 0.00008 -0.01062 -0.00786 -3.64131 Z5 0.96223 -0.00002 0.00043 -0.03161 -0.03066 0.93158 X6 1.81170 0.00002 0.00000 -0.00221 -0.00101 1.81070 Y6 -0.92172 0.00002 0.00005 -0.00522 -0.00275 -0.92447 Z6 -1.35000 0.00007 0.00007 -0.00720 -0.00452 -1.35452 X7 3.73226 -0.00002 -0.00012 0.00917 0.01118 3.74344 Y7 0.76131 -0.00003 0.00011 -0.00934 -0.00870 0.75262 Z7 -0.58401 0.00007 0.00025 -0.02837 -0.02368 -0.60769 X8 2.01159 -0.00001 -0.00004 0.00187 0.00234 2.01393 Y8 -3.56891 -0.00003 -0.00004 0.00563 0.00465 -3.56426 Z8 1.08696 -0.00002 -0.00001 0.00289 0.00193 1.08888 X9 3.51954 -0.00002 -0.00001 0.00320 0.00299 3.52253 Y9 -4.90079 -0.00002 -0.00002 0.00581 0.00477 -4.89602 Z9 0.62472 -0.00002 0.00001 0.00740 0.00436 0.62908 X10 2.45474 0.00002 -0.00012 0.00203 0.00322 2.45795 Y10 -2.67594 -0.00002 -0.00010 0.01406 0.01040 -2.66554 Z10 2.90016 0.00000 0.00006 -0.00141 -0.00120 2.89896 X11 -0.58247 -0.00003 -0.00005 0.00402 0.00389 -0.57858 Y11 -4.90250 0.00002 -0.00004 0.00232 0.00235 -4.90015 Z11 1.21767 0.00003 -0.00014 0.00941 0.00708 1.22475 X12 -0.92514 -0.00003 -0.00004 0.00750 0.00650 -0.91864 Y12 -6.00757 0.00001 0.00009 -0.00923 -0.00663 -6.01420 Z12 -0.49723 -0.00001 -0.00023 0.01585 0.01201 -0.48522 X13 -0.69754 -0.00001 -0.00009 0.00551 0.00512 -0.69242 Y13 -6.16114 -0.00002 -0.00015 0.01158 0.00936 -6.15178 Z13 2.85041 0.00001 -0.00023 0.01721 0.01314 2.86355 X14 2.79526 0.00006 0.00018 -0.02245 -0.02205 2.77320 Y14 -1.99465 0.00002 0.00021 -0.02199 -0.01679 -2.01145 Z14 -3.59980 -0.00002 0.00010 -0.00869 -0.00763 -3.60743 X15 -3.16123 -0.00004 0.00044 -0.03161 -0.02921 -3.19044 Y15 -1.72822 0.00004 0.00007 -0.00736 -0.00968 -1.73790 Z15 3.96793 0.00002 0.00003 -0.00682 -0.00419 3.96374 Item Value Threshold Converged? Maximum Force 0.002344 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.030656 0.001800 NO RMS Displacement 0.010843 0.001200 NO Predicted change in Energy=-3.111689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.077176 0.444360 -0.627094 2 17 0 -2.833700 1.564935 0.214351 3 17 0 -0.262401 1.989683 -2.060178 4 15 0 -1.643603 -1.244302 0.722038 5 1 0 -2.860230 -1.926901 0.492970 6 15 0 0.958180 -0.489207 -0.716780 7 1 0 1.980944 0.398267 -0.321575 8 6 0 1.065725 -1.886125 0.576213 9 1 0 1.864044 -2.590861 0.332892 10 1 0 1.300693 -1.410543 1.534062 11 6 0 -0.306170 -2.593047 0.648111 12 1 0 -0.486125 -3.182579 -0.256765 13 1 0 -0.366412 -3.255380 1.515326 14 1 0 1.467516 -1.064412 -1.908972 15 1 0 -1.688308 -0.919659 2.097522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247019 0.000000 3 Cl 2.259560 3.459114 0.000000 4 P 2.234407 3.092877 4.484094 0.000000 5 H 3.171230 3.503035 5.348542 1.413716 0.000000 6 P 2.241041 4.411900 3.072366 3.067514 4.255668 7 H 3.073690 4.982884 3.253912 4.113941 5.432021 8 C 3.386906 5.219797 4.871998 2.788129 3.927049 9 H 4.334158 6.273237 5.588376 3.777334 4.773388 10 H 3.710193 5.261970 5.188773 3.058742 4.320160 11 C 3.383260 4.885221 5.323360 1.900871 2.644058 12 H 3.693396 5.317138 5.482212 2.460637 2.788406 13 H 4.333962 5.569155 6.348679 2.510967 3.004862 14 H 3.224138 5.470140 3.513257 4.078436 5.024201 15 H 3.107662 3.321365 5.271049 1.413983 2.227672 6 7 8 9 10 6 P 0.000000 7 H 1.410618 0.000000 8 C 1.906509 2.619560 0.000000 9 H 2.517808 3.062170 1.092325 0.000000 10 H 2.456108 2.679165 1.094926 1.775760 0.000000 11 C 2.808497 3.888335 1.544993 2.192988 2.182942 12 H 3.090612 4.348919 2.186981 2.494218 3.088672 13 H 3.793224 4.715233 2.192671 2.610492 2.486566 14 H 1.418312 2.218754 2.648168 2.741029 3.464408 15 H 3.887092 4.588287 3.291373 4.304189 3.081004 11 12 13 14 15 11 C 0.000000 12 H 1.094867 0.000000 13 H 1.092874 1.777621 0.000000 14 H 3.467184 3.321616 4.459759 0.000000 15 H 2.609852 3.479759 2.746261 5.102174 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547755 -0.029056 -0.151136 2 17 0 -1.899312 -1.759367 0.326790 3 17 0 -2.046142 1.662207 -0.159776 4 15 0 1.140755 -1.492240 -0.175735 5 1 0 1.176969 -2.481028 -1.185478 6 15 0 1.008170 1.554521 0.154881 7 1 0 0.778254 2.325485 1.313586 8 6 0 2.688108 0.724493 0.506505 9 1 0 3.517326 1.404939 0.300195 10 1 0 2.698703 0.475438 1.572676 11 6 0 2.787943 -0.559182 -0.347436 12 1 0 2.914327 -0.311233 -1.406342 13 1 0 3.628282 -1.182092 -0.030911 14 1 0 1.290596 2.529683 -0.835525 15 1 0 1.315199 -2.221985 1.022759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2409859 0.8303947 0.5196237 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.8756899314 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000092 -0.000359 Ang= 0.04 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95717865 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001451929 0.001295557 0.002340127 2 17 -0.000146781 0.000040664 -0.000088389 3 17 -0.000639677 -0.000724120 -0.001199213 4 15 -0.000621997 -0.000797000 -0.001222917 5 1 0.000094301 0.000089787 0.000055132 6 15 -0.000057203 -0.000021243 -0.000080296 7 1 0.000005862 0.000003345 0.000092952 8 6 -0.000041710 -0.000052650 -0.000009811 9 1 0.000034702 -0.000063822 -0.000016384 10 1 -0.000006191 -0.000014735 0.000021325 11 6 -0.000121605 -0.000043239 0.000034245 12 1 -0.000025718 0.000089399 0.000068771 13 1 -0.000014656 0.000066103 -0.000133172 14 1 0.000096589 0.000080263 0.000088946 15 1 -0.000007844 0.000051692 0.000048682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002340127 RMS 0.000564015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 41 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 17 18 20 19 21 22 23 24 27 26 29 28 30 31 32 34 35 36 38 37 39 41 40 ITU= 0 0 0 -1 0 1 0 0 1 1 0 0 -1 0 -1 0 0 1 0 1 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Energy rises -- skip Quadratic search. Quartic linear search produced a step of -0.86776. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.03557 0.00145 -0.00352 0.00000 -0.00352 -2.03909 Y1 0.83972 0.00130 -0.00546 0.00000 -0.00546 0.83426 Z1 -1.18504 0.00234 -0.00629 0.00000 -0.00629 -1.19132 X2 -5.35492 -0.00015 -0.00507 0.00000 -0.00507 -5.35999 Y2 2.95730 0.00004 -0.00182 0.00000 -0.00182 2.95547 Z2 0.40506 -0.00009 -0.01296 0.00000 -0.01296 0.39210 X3 -0.49587 -0.00064 -0.00458 0.00000 -0.00458 -0.50045 Y3 3.75996 -0.00072 -0.01235 0.00000 -0.01235 3.74761 Z3 -3.89317 -0.00120 -0.01403 0.00000 -0.01403 -3.90720 X4 -3.10596 -0.00062 0.00238 0.00000 0.00238 -3.10358 Y4 -2.35139 -0.00080 0.00151 0.00000 0.00151 -2.34988 Z4 1.36445 -0.00122 0.00433 0.00000 0.00433 1.36879 X5 -5.40505 0.00009 -0.00398 0.00000 -0.00398 -5.40903 Y5 -3.64131 0.00009 0.00682 0.00000 0.00682 -3.63450 Z5 0.93158 0.00006 0.02660 0.00000 0.02660 0.95818 X6 1.81070 -0.00006 0.00087 0.00000 0.00087 1.81157 Y6 -0.92447 -0.00002 0.00238 0.00000 0.00238 -0.92208 Z6 -1.35452 -0.00008 0.00392 0.00000 0.00392 -1.35060 X7 3.74344 0.00001 -0.00970 0.00000 -0.00970 3.73374 Y7 0.75262 0.00000 0.00755 0.00000 0.00755 0.76016 Z7 -0.60769 0.00009 0.02055 0.00000 0.02055 -0.58714 X8 2.01393 -0.00004 -0.00203 0.00000 -0.00203 2.01190 Y8 -3.56426 -0.00005 -0.00404 0.00000 -0.00404 -3.56830 Z8 1.08888 -0.00001 -0.00167 0.00000 -0.00167 1.08721 X9 3.52253 0.00003 -0.00260 0.00000 -0.00260 3.51994 Y9 -4.89602 -0.00006 -0.00414 0.00000 -0.00414 -4.90016 Z9 0.62908 -0.00002 -0.00378 0.00000 -0.00378 0.62529 X10 2.45795 -0.00001 -0.00279 0.00000 -0.00279 2.45516 Y10 -2.66554 -0.00001 -0.00902 0.00000 -0.00902 -2.67456 Z10 2.89896 0.00002 0.00104 0.00000 0.00104 2.90000 X11 -0.57858 -0.00012 -0.00338 0.00000 -0.00338 -0.58195 Y11 -4.90015 -0.00004 -0.00204 0.00000 -0.00204 -4.90219 Z11 1.22475 0.00003 -0.00614 0.00000 -0.00614 1.21861 X12 -0.91864 -0.00003 -0.00564 0.00000 -0.00564 -0.92428 Y12 -6.01420 0.00009 0.00575 0.00000 0.00575 -6.00845 Z12 -0.48522 0.00007 -0.01042 0.00000 -0.01042 -0.49564 X13 -0.69242 -0.00001 -0.00445 0.00000 -0.00445 -0.69687 Y13 -6.15178 0.00007 -0.00812 0.00000 -0.00812 -6.15990 Z13 2.86355 -0.00013 -0.01140 0.00000 -0.01140 2.85215 X14 2.77320 0.00010 0.01914 0.00000 0.01914 2.79234 Y14 -2.01145 0.00008 0.01457 0.00000 0.01457 -1.99688 Z14 -3.60743 0.00009 0.00662 0.00000 0.00662 -3.60081 X15 -3.19044 -0.00001 0.02535 0.00000 0.02535 -3.16509 Y15 -1.73790 0.00005 0.00840 0.00000 0.00840 -1.72950 Z15 3.96374 0.00005 0.00363 0.00000 0.00363 3.96738 Item Value Threshold Converged? Maximum Force 0.002340 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.026602 0.001800 NO RMS Displacement 0.009409 0.001200 NO Predicted change in Energy=-1.114945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.079040 0.441472 -0.630421 2 17 0 -2.836384 1.563970 0.207491 3 17 0 -0.264827 1.983149 -2.067601 4 15 0 -1.642342 -1.243501 0.724331 5 1 0 -2.862336 -1.923293 0.507047 6 15 0 0.958642 -0.487945 -0.714706 7 1 0 1.975809 0.402261 -0.310703 8 6 0 1.064652 -1.888262 0.575328 9 1 0 1.862670 -2.593051 0.330891 10 1 0 1.299216 -1.415318 1.534613 11 6 0 -0.307957 -2.594125 0.644861 12 1 0 -0.489110 -3.179535 -0.262281 13 1 0 -0.368765 -3.259678 1.509291 14 1 0 1.477643 -1.056701 -1.905467 15 1 0 -1.674895 -0.915213 2.099445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247299 0.000000 3 Cl 2.259468 3.458997 0.000000 4 P 2.234233 3.094310 4.483715 0.000000 5 H 3.172710 3.500201 5.351275 1.413405 0.000000 6 P 2.241220 4.411692 3.071401 3.067052 4.260607 7 H 3.071785 4.977479 3.256738 4.107414 5.429969 8 C 3.387758 5.222192 4.872413 2.786707 3.927737 9 H 4.334294 6.275122 5.587541 3.776399 4.775488 10 H 3.713643 5.266934 5.193434 3.055952 4.316531 11 C 3.381680 4.886101 5.320784 1.900285 2.644590 12 H 3.687172 5.313306 5.473828 2.459995 2.793243 13 H 4.333748 5.572378 6.347613 2.510603 3.001385 14 H 3.225972 5.472050 3.507588 4.084733 5.040498 15 H 3.106092 3.327897 5.268118 1.414132 2.227548 6 7 8 9 10 6 P 0.000000 7 H 1.410785 0.000000 8 C 1.906912 2.619496 0.000000 9 H 2.518335 3.065345 1.092387 0.000000 10 H 2.456715 2.677044 1.094954 1.775805 0.000000 11 C 2.808681 3.886775 1.545035 2.193217 2.182716 12 H 3.089552 4.348269 2.187042 2.495334 3.088592 13 H 3.793505 4.713726 2.192659 2.610043 2.486859 14 H 1.418012 2.218110 2.648850 2.740423 3.463322 15 H 3.877824 4.568610 3.282510 4.296195 3.068302 11 12 13 14 15 11 C 0.000000 12 H 1.094727 0.000000 13 H 1.092657 1.777463 0.000000 14 H 3.472206 3.327853 4.463509 0.000000 15 H 2.608271 3.480085 2.747866 5.098807 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547601 -0.029250 -0.151604 2 17 0 -1.901744 -1.757906 0.326309 3 17 0 -2.044127 1.663531 -0.161707 4 15 0 1.140509 -1.492682 -0.172799 5 1 0 1.174777 -2.489804 -1.173941 6 15 0 1.008504 1.553513 0.158995 7 1 0 0.779634 2.315124 1.324276 8 6 0 2.690267 0.722771 0.502296 9 1 0 3.518760 1.403459 0.293552 10 1 0 2.705573 0.471776 1.567984 11 6 0 2.786076 -0.559739 -0.353929 12 1 0 2.905589 -0.310525 -1.413191 13 1 0 3.628501 -1.182427 -0.043315 14 1 0 1.287846 2.537217 -0.823376 15 1 0 1.318697 -2.212117 1.031540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2412596 0.8302974 0.5196669 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.8974781243 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000012 -0.000047 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 -0.000079 0.000312 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95718175 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001329910 0.001346027 0.002343831 2 17 -0.000055388 -0.000038363 -0.000100626 3 17 -0.000607894 -0.000688697 -0.001196855 4 15 -0.000612133 -0.000646698 -0.001154308 5 1 0.000014986 0.000029150 -0.000013405 6 15 0.000006825 0.000012939 0.000048311 7 1 -0.000015061 -0.000027398 0.000071761 8 6 -0.000010407 -0.000030650 -0.000020550 9 1 -0.000011675 -0.000028795 -0.000018293 10 1 0.000014062 -0.000016572 0.000000464 11 6 -0.000040908 0.000011224 0.000027012 12 1 -0.000031452 0.000023886 0.000000436 13 1 -0.000011572 -0.000011062 -0.000009374 14 1 0.000066338 0.000024949 -0.000004071 15 1 -0.000035631 0.000040061 0.000025665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002343831 RMS 0.000548057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 42 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 17 18 20 19 21 22 23 24 27 26 29 28 30 31 32 34 35 36 38 37 39 41 42 ITU= 0 0 0 0 -1 0 1 0 0 1 1 0 0 -1 0 -1 0 0 1 0 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00015 0.00143 0.00319 0.01103 0.02350 Eigenvalues --- 0.02880 0.03123 0.03663 0.04025 0.04237 Eigenvalues --- 0.04723 0.05321 0.05500 0.05805 0.06990 Eigenvalues --- 0.07729 0.08054 0.08267 0.08444 0.12019 Eigenvalues --- 0.14298 0.15115 0.18144 0.19805 0.25817 Eigenvalues --- 0.29042 0.36302 0.47068 0.51366 0.53747 Eigenvalues --- 0.59561 0.62300 0.70820 0.84338 0.88918 Eigenvalues --- 1.00091 1.03089 1.06331 27.00131 RFO step: Lambda=-8.79335987D-06 EMin= 1.45958717D-04 Quartic linear search produced a step of -0.68214. Maximum step size ( 0.077) exceeded in Quadratic search. -- Step size scaled by 0.340 TrRot= 0.000603 -0.001496 -0.001962 0.640070 0.000877 -0.640521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.03909 0.00133 -0.00037 -0.00372 -0.00395 -2.04304 Y1 0.83426 0.00135 -0.00057 -0.00293 -0.00470 0.82956 Z1 -1.19132 0.00234 -0.00065 -0.00272 -0.00434 -1.19566 X2 -5.35999 -0.00006 -0.00053 0.00969 0.01138 -5.34860 Y2 2.95547 -0.00004 -0.00019 0.00733 0.00827 2.96374 Z2 0.39210 -0.00010 -0.00135 0.01000 0.00890 0.40100 X3 -0.50045 -0.00061 -0.00048 -0.00203 -0.00297 -0.50342 Y3 3.74761 -0.00069 -0.00128 -0.00896 -0.01357 3.73404 Z3 -3.90720 -0.00120 -0.00146 -0.00837 -0.01340 -3.92060 X4 -3.10358 -0.00061 0.00025 -0.00012 0.00063 -3.10294 Y4 -2.34988 -0.00065 0.00016 -0.00418 -0.00340 -2.35328 Z4 1.36879 -0.00115 0.00045 -0.00230 -0.00039 1.36839 X5 -5.40903 0.00001 -0.00041 -0.00676 -0.00752 -5.41655 Y5 -3.63450 0.00003 0.00071 0.00095 0.00311 -3.63138 Z5 0.95818 -0.00001 0.00277 0.01760 0.02411 0.98229 X6 1.81157 0.00001 0.00009 -0.00079 -0.00146 1.81011 Y6 -0.92208 0.00001 0.00025 0.00193 -0.00084 -0.92292 Z6 -1.35060 0.00005 0.00041 0.00342 0.00108 -1.34952 X7 3.73374 -0.00002 -0.00101 -0.00295 -0.00342 3.73032 Y7 0.76016 -0.00003 0.00078 0.00601 0.00332 0.76348 Z7 -0.58714 0.00007 0.00214 0.00140 -0.00145 -0.58859 X8 2.01190 -0.00001 -0.00021 -0.00438 -0.00482 2.00708 Y8 -3.56830 -0.00003 -0.00042 0.00732 0.00508 -3.56322 Z8 1.08721 -0.00002 -0.00017 0.00942 0.00774 1.09495 X9 3.51994 -0.00001 -0.00027 0.00753 0.00613 3.52606 Y9 -4.90016 -0.00003 -0.00043 0.01456 0.01139 -4.88877 Z9 0.62529 -0.00002 -0.00039 0.02690 0.02462 0.64992 X10 2.45516 0.00001 -0.00029 -0.02753 -0.02637 2.42879 Y10 -2.67456 -0.00002 -0.00094 0.01336 0.01136 -2.66321 Z10 2.90000 0.00000 0.00011 0.01258 0.01042 2.91041 X11 -0.58195 -0.00004 -0.00035 -0.00048 -0.00159 -0.58355 Y11 -4.90219 0.00001 -0.00021 -0.00294 -0.00375 -4.90594 Z11 1.21861 0.00003 -0.00064 -0.01371 -0.01333 1.20528 X12 -0.92428 -0.00003 -0.00059 0.01062 0.00757 -0.91671 Y12 -6.00845 0.00002 0.00060 0.01168 0.01092 -5.99753 Z12 -0.49564 0.00000 -0.00108 -0.02563 -0.02489 -0.52053 X13 -0.69687 -0.00001 -0.00046 -0.00547 -0.00612 -0.70299 Y13 -6.15990 -0.00001 -0.00084 -0.01733 -0.01787 -6.17777 Z13 2.85215 -0.00001 -0.00119 -0.02527 -0.02468 2.82747 X14 2.79234 0.00007 0.00199 0.00378 0.00294 2.79528 Y14 -1.99688 0.00002 0.00151 -0.00432 -0.00745 -2.00432 Z14 -3.60081 0.00000 0.00069 0.00738 0.00519 -3.59562 X15 -3.16509 -0.00004 0.00264 0.02432 0.02957 -3.13552 Y15 -1.72950 0.00004 0.00087 -0.00474 -0.00187 -1.73137 Z15 3.96738 0.00003 0.00038 -0.00112 0.00041 3.96779 Item Value Threshold Converged? Maximum Force 0.002344 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.029574 0.001800 NO RMS Displacement 0.011677 0.001200 NO Predicted change in Energy=-2.873675D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.081133 0.438986 -0.632716 2 17 0 -2.830359 1.568344 0.212202 3 17 0 -0.266400 1.975969 -2.074691 4 15 0 -1.642007 -1.245301 0.724123 5 1 0 -2.866315 -1.921645 0.519808 6 15 0 0.957870 -0.488387 -0.714135 7 1 0 1.974000 0.404017 -0.311469 8 6 0 1.062099 -1.885575 0.579423 9 1 0 1.865912 -2.587023 0.343921 10 1 0 1.285262 -1.409309 1.540125 11 6 0 -0.308799 -2.596112 0.637809 12 1 0 -0.485104 -3.173758 -0.275451 13 1 0 -0.372004 -3.269135 1.496230 14 1 0 1.479199 -1.060641 -1.902720 15 1 0 -1.659245 -0.916202 2.099662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247027 0.000000 3 Cl 2.259513 3.459758 0.000000 4 P 2.234371 3.096908 4.483552 0.000000 5 H 3.176124 3.503703 5.355593 1.413547 0.000000 6 P 2.241469 4.408960 3.069691 3.066084 4.266291 7 H 3.072174 4.971092 3.255668 4.107092 5.434001 8 C 3.386193 5.216860 4.870395 2.782638 3.929031 9 H 4.335392 6.272112 5.587248 3.774953 4.782011 10 H 3.706380 5.250536 5.189861 3.043298 4.305709 11 C 3.379726 4.886931 5.316331 1.899890 2.647587 12 H 3.678968 5.312773 5.459376 2.461000 2.805421 13 H 4.334217 5.576150 6.346160 2.510969 2.998453 14 H 3.227552 5.473276 3.506806 4.083667 5.049105 15 H 3.104293 3.332714 5.265918 1.414464 2.227974 6 7 8 9 10 6 P 0.000000 7 H 1.411043 0.000000 8 C 1.906906 2.620588 0.000000 9 H 2.519582 3.063909 1.092523 0.000000 10 H 2.457025 2.681587 1.095253 1.776251 0.000000 11 C 2.806191 3.887553 1.545197 2.194498 2.182592 12 H 3.079908 4.341539 2.187250 2.501031 3.089303 13 H 3.792999 4.718427 2.193496 2.607942 2.491468 14 H 1.418447 2.218587 2.648684 2.743499 3.465886 15 H 3.866493 4.555985 3.264432 4.277966 3.037492 11 12 13 14 15 11 C 0.000000 12 H 1.094898 0.000000 13 H 1.092631 1.777848 0.000000 14 H 3.465386 3.312364 4.456149 0.000000 15 H 2.604383 3.480851 2.749075 5.088197 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547755 -0.030678 -0.154069 2 17 0 -1.900054 -1.758239 0.331675 3 17 0 -2.043782 1.662594 -0.165489 4 15 0 1.143211 -1.491006 -0.176226 5 1 0 1.178433 -2.495600 -1.170039 6 15 0 1.006192 1.553044 0.164143 7 1 0 0.773772 2.311617 1.331016 8 6 0 2.686851 0.720593 0.508670 9 1 0 3.516942 1.403274 0.312453 10 1 0 2.695813 0.457240 1.571752 11 6 0 2.784969 -0.552879 -0.360971 12 1 0 2.897191 -0.292298 -1.418471 13 1 0 3.631588 -1.175198 -0.061308 14 1 0 1.288867 2.539785 -0.814851 15 1 0 1.327780 -2.200747 1.033282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2412111 0.8304356 0.5202202 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0340035443 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000265 0.000059 -0.000418 Ang= -0.06 deg. ExpMin= 3.93D-02 ExpMax= 3.85D+03 ExpMxC= 3.85D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95717569 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001349344 0.001486461 0.002413337 2 17 -0.000069447 -0.000099843 -0.000148309 3 17 -0.000644397 -0.000646577 -0.001214094 4 15 -0.000722287 -0.000630336 -0.001009734 5 1 0.000101156 0.000043542 -0.000083456 6 15 0.000229999 -0.000058692 -0.000051030 7 1 -0.000120773 -0.000090182 0.000059624 8 6 0.000029365 -0.000051308 0.000052069 9 1 -0.000138060 0.000023859 -0.000064506 10 1 0.000051931 -0.000092682 -0.000141798 11 6 0.000069664 -0.000071910 -0.000014799 12 1 -0.000063282 0.000046685 0.000118700 13 1 0.000008896 0.000029214 0.000026560 14 1 0.000024573 0.000080563 0.000130524 15 1 -0.000106683 0.000031206 -0.000073088 ------------------------------------------------------------------- Cartesian Forces: Max 0.002413337 RMS 0.000565231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 43 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 13 14 15 16 17 18 20 19 21 22 23 24 27 26 29 28 30 31 32 34 35 36 38 37 39 41 43 42 DE= 6.06D-06 DEPred=-2.87D-07 R=-2.11D+01 Trust test=-2.11D+01 RLast= 7.83D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 1 0 0 1 1 0 0 -1 0 -1 0 0 1 ITU= 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Energy rises -- skip Quadratic search. Quartic linear search produced a step of -0.87220. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04304 0.00135 0.00345 0.00000 0.00345 -2.03960 Y1 0.82956 0.00149 0.00410 0.00000 0.00410 0.83366 Z1 -1.19566 0.00241 0.00378 0.00000 0.00378 -1.19188 X2 -5.34860 -0.00007 -0.00993 0.00000 -0.00993 -5.35853 Y2 2.96374 -0.00010 -0.00721 0.00000 -0.00721 2.95653 Z2 0.40100 -0.00015 -0.00777 0.00000 -0.00777 0.39324 X3 -0.50342 -0.00064 0.00259 0.00000 0.00259 -0.50083 Y3 3.73404 -0.00065 0.01183 0.00000 0.01183 3.74587 Z3 -3.92060 -0.00121 0.01169 0.00000 0.01169 -3.90891 X4 -3.10294 -0.00072 -0.00055 0.00000 -0.00055 -3.10350 Y4 -2.35328 -0.00063 0.00297 0.00000 0.00297 -2.35031 Z4 1.36839 -0.00101 0.00034 0.00000 0.00034 1.36874 X5 -5.41655 0.00010 0.00656 0.00000 0.00656 -5.40999 Y5 -3.63138 0.00004 -0.00272 0.00000 -0.00272 -3.63410 Z5 0.98229 -0.00008 -0.02103 0.00000 -0.02103 0.96126 X6 1.81011 0.00023 0.00127 0.00000 0.00127 1.81138 Y6 -0.92292 -0.00006 0.00073 0.00000 0.00073 -0.92219 Z6 -1.34952 -0.00005 -0.00094 0.00000 -0.00094 -1.35046 X7 3.73032 -0.00012 0.00298 0.00000 0.00298 3.73330 Y7 0.76348 -0.00009 -0.00289 0.00000 -0.00289 0.76059 Z7 -0.58859 0.00006 0.00126 0.00000 0.00126 -0.58733 X8 2.00708 0.00003 0.00421 0.00000 0.00421 2.01128 Y8 -3.56322 -0.00005 -0.00443 0.00000 -0.00443 -3.56765 Z8 1.09495 0.00005 -0.00675 0.00000 -0.00675 1.08820 X9 3.52606 -0.00014 -0.00534 0.00000 -0.00534 3.52072 Y9 -4.88877 0.00002 -0.00993 0.00000 -0.00993 -4.89870 Z9 0.64992 -0.00006 -0.02148 0.00000 -0.02148 0.62844 X10 2.42879 0.00005 0.02300 0.00000 0.02300 2.45179 Y10 -2.66321 -0.00009 -0.00991 0.00000 -0.00991 -2.67311 Z10 2.91041 -0.00014 -0.00908 0.00000 -0.00908 2.90133 X11 -0.58355 0.00007 0.00139 0.00000 0.00139 -0.58216 Y11 -4.90594 -0.00007 0.00327 0.00000 0.00327 -4.90267 Z11 1.20528 -0.00001 0.01162 0.00000 0.01162 1.21691 X12 -0.91671 -0.00006 -0.00660 0.00000 -0.00660 -0.92332 Y12 -5.99753 0.00005 -0.00952 0.00000 -0.00952 -6.00706 Z12 -0.52053 0.00012 0.02171 0.00000 0.02171 -0.49882 X13 -0.70299 0.00001 0.00534 0.00000 0.00534 -0.69765 Y13 -6.17777 0.00003 0.01559 0.00000 0.01559 -6.16218 Z13 2.82747 0.00003 0.02153 0.00000 0.02153 2.84899 X14 2.79528 0.00002 -0.00257 0.00000 -0.00257 2.79272 Y14 -2.00432 0.00008 0.00649 0.00000 0.00649 -1.99783 Z14 -3.59562 0.00013 -0.00453 0.00000 -0.00453 -3.60015 X15 -3.13552 -0.00011 -0.02579 0.00000 -0.02579 -3.16131 Y15 -1.73137 0.00003 0.00163 0.00000 0.00163 -1.72974 Z15 3.96779 -0.00007 -0.00036 0.00000 -0.00036 3.96743 Item Value Threshold Converged? Maximum Force 0.002413 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.025794 0.001800 NO RMS Displacement 0.010184 0.001200 NO Predicted change in Energy=-9.289979D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.079308 0.441154 -0.630714 2 17 0 -2.835614 1.564529 0.208093 3 17 0 -0.265028 1.982231 -2.068507 4 15 0 -1.642299 -1.243731 0.724305 5 1 0 -2.862844 -1.923082 0.508678 6 15 0 0.958544 -0.488002 -0.714633 7 1 0 1.975578 0.402486 -0.310801 8 6 0 1.064326 -1.887919 0.575852 9 1 0 1.863085 -2.592280 0.332556 10 1 0 1.297433 -1.414550 1.535318 11 6 0 -0.308065 -2.594379 0.643959 12 1 0 -0.488598 -3.178797 -0.263964 13 1 0 -0.369179 -3.260887 1.507622 14 1 0 1.477842 -1.057204 -1.905116 15 1 0 -1.672895 -0.915340 2.099473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247261 0.000000 3 Cl 2.259473 3.459089 0.000000 4 P 2.234250 3.094640 4.483693 0.000000 5 H 3.173142 3.500646 5.351822 1.413415 0.000000 6 P 2.241252 4.411342 3.071181 3.066929 4.261332 7 H 3.071834 4.976662 3.256600 4.107373 5.430483 8 C 3.387557 5.221510 4.872153 2.786186 3.927902 9 H 4.334430 6.274737 5.587497 3.776211 4.776322 10 H 3.712712 5.264837 5.192972 3.054332 4.315147 11 C 3.381430 4.886204 5.320215 1.900233 2.644964 12 H 3.686121 5.313234 5.471981 2.460118 2.794788 13 H 4.333805 5.572855 6.347427 2.510645 3.000996 14 H 3.226173 5.472206 3.507486 4.084596 5.041597 15 H 3.105856 3.328510 5.267833 1.414166 2.227589 6 7 8 9 10 6 P 0.000000 7 H 1.410818 0.000000 8 C 1.906911 2.619635 0.000000 9 H 2.518489 3.065157 1.092398 0.000000 10 H 2.456749 2.677621 1.094985 1.775851 0.000000 11 C 2.808361 3.886874 1.545050 2.193369 2.182690 12 H 3.088317 4.347407 2.187060 2.496047 3.088671 13 H 3.793436 4.714324 2.192755 2.609754 2.487433 14 H 1.418067 2.218170 2.648827 2.740812 3.463644 15 H 3.876374 4.566994 3.280199 4.293865 3.064364 11 12 13 14 15 11 C 0.000000 12 H 1.094743 0.000000 13 H 1.092649 1.777503 0.000000 14 H 3.471333 3.325872 4.462565 0.000000 15 H 2.607767 3.480177 2.748008 5.097450 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547621 -0.029433 -0.151918 2 17 0 -1.901528 -1.757946 0.326996 3 17 0 -2.044083 1.663409 -0.162192 4 15 0 1.140854 -1.492468 -0.173236 5 1 0 1.175243 -2.490544 -1.173438 6 15 0 1.008208 1.553454 0.159652 7 1 0 0.778885 2.314679 1.325136 8 6 0 2.689830 0.722495 0.503110 9 1 0 3.518527 1.403441 0.295967 10 1 0 2.704324 0.469922 1.568469 11 6 0 2.785935 -0.558864 -0.354830 12 1 0 2.904518 -0.308196 -1.413870 13 1 0 3.628896 -1.181508 -0.045616 14 1 0 1.287976 2.537546 -0.822289 15 1 0 1.319860 -2.210663 1.031761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2412562 0.8303159 0.5197378 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9156705389 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 0.000007 -0.000053 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000231 -0.000051 0.000365 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95718181 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001332783 0.001363140 0.002352270 2 17 -0.000057612 -0.000045802 -0.000106331 3 17 -0.000612478 -0.000683058 -0.001199222 4 15 -0.000623890 -0.000643818 -0.001138416 5 1 0.000023339 0.000029511 -0.000022969 6 15 0.000035073 0.000003834 0.000035507 7 1 -0.000028537 -0.000035379 0.000070306 8 6 -0.000007049 -0.000031942 -0.000013838 9 1 -0.000024517 -0.000024537 -0.000025153 10 1 0.000019790 -0.000024105 -0.000013573 11 6 -0.000027715 0.000003568 0.000022024 12 1 -0.000036250 0.000024788 0.000012077 13 1 -0.000009507 -0.000008042 -0.000002149 14 1 0.000061125 0.000031898 0.000012854 15 1 -0.000044555 0.000039945 0.000016612 ------------------------------------------------------------------- Cartesian Forces: Max 0.002352270 RMS 0.000549584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 44 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 17 18 20 19 22 23 24 27 26 29 28 30 31 32 34 35 36 38 37 39 41 43 44 ITU= 0 -1 0 0 0 0 -1 0 1 0 0 1 1 0 0 -1 0 -1 0 0 ITU= 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00109 0.00225 0.00326 0.01116 0.02323 Eigenvalues --- 0.02876 0.03109 0.03653 0.03989 0.04231 Eigenvalues --- 0.04698 0.05318 0.05497 0.05804 0.06979 Eigenvalues --- 0.07724 0.08048 0.08245 0.08436 0.12018 Eigenvalues --- 0.14281 0.15107 0.18147 0.19806 0.25817 Eigenvalues --- 0.29037 0.36294 0.47057 0.51349 0.53734 Eigenvalues --- 0.59540 0.62284 0.70798 0.84331 0.88925 Eigenvalues --- 1.00095 1.03089 1.06329 26.98449 RFO step: Lambda=-1.70962063D-06 EMin= 1.08778340D-03 Quartic linear search produced a step of -0.56562. TrRot= 0.000917 0.000131 0.000918 -1.109696 0.000309 1.109375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.03960 0.00133 0.00029 -0.00091 0.00039 -2.03920 Y1 0.83366 0.00136 0.00034 -0.00016 0.00130 0.83496 Z1 -1.19188 0.00235 0.00031 0.00026 0.00201 -1.18987 X2 -5.35853 -0.00006 -0.00082 0.00285 0.00395 -5.35458 Y2 2.95653 -0.00005 -0.00060 0.00305 0.00419 2.96072 Z2 0.39324 -0.00011 -0.00064 0.00353 0.00536 0.39860 X3 -0.50083 -0.00061 0.00021 0.00180 0.00359 -0.49724 Y3 3.74587 -0.00068 0.00098 -0.00093 0.00142 3.74730 Z3 -3.90891 -0.00120 0.00097 0.00046 0.00345 -3.90546 X4 -3.10350 -0.00062 -0.00005 -0.00161 -0.00131 -3.10480 Y4 -2.35031 -0.00064 0.00025 -0.00269 -0.00169 -2.35200 Z4 1.36874 -0.00114 0.00003 -0.00317 -0.00244 1.36629 X5 -5.40999 0.00002 0.00054 0.00009 0.00052 -5.40948 Y5 -3.63410 0.00003 -0.00023 -0.00507 -0.00369 -3.63779 Z5 0.96126 -0.00002 -0.00174 -0.00662 -0.00771 0.95355 X6 1.81138 0.00004 0.00011 -0.00141 -0.00086 1.81052 Y6 -0.92219 0.00000 0.00006 0.00002 0.00001 -0.92218 Z6 -1.35046 0.00004 -0.00008 -0.00079 -0.00045 -1.35091 X7 3.73330 -0.00003 0.00025 0.00118 0.00251 3.73581 Y7 0.76059 -0.00004 -0.00024 0.00006 -0.00108 0.75951 Z7 -0.58733 0.00007 0.00010 -0.00782 -0.00710 -0.59443 X8 2.01128 -0.00001 0.00035 0.00017 0.00045 2.01173 Y8 -3.56765 -0.00003 -0.00037 0.00294 0.00176 -3.56589 Z8 1.08820 -0.00001 -0.00056 0.00190 0.00099 1.08919 X9 3.52072 -0.00002 -0.00044 0.00226 0.00125 3.52197 Y9 -4.89870 -0.00002 -0.00082 0.00438 0.00239 -4.89631 Z9 0.62844 -0.00003 -0.00178 0.00478 0.00208 0.63052 X10 2.45179 0.00002 0.00191 -0.00283 -0.00046 2.45133 Y10 -2.67311 -0.00002 -0.00082 0.00536 0.00308 -2.67003 Z10 2.90133 -0.00001 -0.00075 0.00142 0.00051 2.90184 X11 -0.58216 -0.00003 0.00012 0.00162 0.00125 -0.58091 Y11 -4.90267 0.00000 0.00027 -0.00001 0.00025 -4.90242 Z11 1.21691 0.00002 0.00096 0.00073 0.00133 1.21824 X12 -0.92332 -0.00004 -0.00055 0.00488 0.00326 -0.92006 Y12 -6.00706 0.00002 -0.00079 -0.00263 -0.00285 -6.00991 Z12 -0.49882 0.00001 0.00180 0.00177 0.00295 -0.49587 X13 -0.69765 -0.00001 0.00044 0.00168 0.00146 -0.69619 Y13 -6.16218 -0.00001 0.00129 0.00177 0.00263 -6.15956 Z13 2.84899 0.00000 0.00178 0.00215 0.00324 2.85223 X14 2.79272 0.00006 -0.00021 -0.00842 -0.00886 2.78386 Y14 -1.99783 0.00003 0.00054 -0.00441 -0.00364 -2.00147 Z14 -3.60015 0.00001 -0.00038 -0.00171 -0.00211 -3.60226 X15 -3.16131 -0.00004 -0.00214 -0.00591 -0.00714 -3.16845 Y15 -1.72974 0.00004 0.00014 -0.00425 -0.00407 -1.73381 Z15 3.96743 0.00002 -0.00003 -0.00296 -0.00211 3.96532 Item Value Threshold Converged? Maximum Force 0.002352 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.008858 0.001800 NO RMS Displacement 0.003272 0.001200 NO Predicted change in Energy=-1.040021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.079099 0.441841 -0.629652 2 17 0 -2.833523 1.566747 0.210932 3 17 0 -0.263127 1.982983 -2.066679 4 15 0 -1.642991 -1.244627 0.723011 5 1 0 -2.862571 -1.925035 0.504598 6 15 0 0.958086 -0.487998 -0.714872 7 1 0 1.976905 0.401913 -0.314556 8 6 0 1.064562 -1.886987 0.576377 9 1 0 1.863749 -2.591017 0.333654 10 1 0 1.297189 -1.412918 1.535588 11 6 0 -0.307403 -2.594248 0.644665 12 1 0 -0.486875 -3.180307 -0.262405 13 1 0 -0.368408 -3.259497 1.509336 14 1 0 1.473154 -1.059130 -1.906232 15 1 0 -1.676671 -0.917492 2.098356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247220 0.000000 3 Cl 2.259641 3.459436 0.000000 4 P 2.234244 3.095710 4.483733 0.000000 5 H 3.173231 3.504230 5.351745 1.413519 0.000000 6 P 2.240979 4.410826 3.069933 3.066855 4.260235 7 H 3.072465 4.977267 3.253838 4.109902 5.431964 8 C 3.387215 5.220814 4.870849 2.786570 3.927974 9 H 4.334344 6.274267 5.586294 3.776452 4.776071 10 H 3.711487 5.262689 5.190671 3.055038 4.316110 11 C 3.381899 4.887053 5.320188 1.900371 2.645062 12 H 3.688571 5.316514 5.474033 2.460590 2.794268 13 H 4.333619 5.572726 6.346855 2.510492 3.001856 14 H 3.224371 5.470382 3.506404 4.081383 5.035912 15 H 3.105947 3.327480 5.268622 1.414116 2.227458 6 7 8 9 10 6 P 0.000000 7 H 1.410740 0.000000 8 C 1.906785 2.620152 0.000000 9 H 2.518396 3.064410 1.092370 0.000000 10 H 2.456632 2.679303 1.094962 1.775824 0.000000 11 C 2.808219 3.887821 1.545047 2.193317 2.182659 12 H 3.088878 4.348015 2.187051 2.495593 3.088580 13 H 3.793138 4.715188 2.192624 2.609907 2.486916 14 H 1.418035 2.218523 2.648705 2.741592 3.464427 15 H 3.878229 4.572920 3.281874 4.295280 3.066920 11 12 13 14 15 11 C 0.000000 12 H 1.094738 0.000000 13 H 1.092672 1.777463 0.000000 14 H 3.469013 3.323142 4.460837 0.000000 15 H 2.607609 3.479819 2.746540 5.096880 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547645 -0.029952 -0.152223 2 17 0 -1.901450 -1.758054 0.328269 3 17 0 -2.043711 1.663465 -0.162306 4 15 0 1.141457 -1.492228 -0.175191 5 1 0 1.177302 -2.488063 -1.177719 6 15 0 1.007355 1.553390 0.159208 7 1 0 0.776803 2.317732 1.322314 8 6 0 2.688651 0.723177 0.505355 9 1 0 3.517412 1.404468 0.299759 10 1 0 2.701435 0.470360 1.570654 11 6 0 2.786761 -0.557950 -0.352701 12 1 0 2.908283 -0.306994 -1.411335 13 1 0 3.628942 -1.180643 -0.041385 14 1 0 1.287400 2.534328 -0.825759 15 1 0 1.319579 -2.213323 1.028146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2410896 0.8303583 0.5197936 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9249668730 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000075 -0.000094 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95718238 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001368762 0.001407820 0.002371547 2 17 -0.000070975 -0.000072559 -0.000115465 3 17 -0.000647593 -0.000674983 -0.001211009 4 15 -0.000641402 -0.000655538 -0.001125456 5 1 0.000049063 0.000045762 -0.000019632 6 15 -0.000020012 -0.000031997 0.000001627 7 1 -0.000020612 -0.000038959 0.000087477 8 6 -0.000020111 -0.000028978 -0.000019741 9 1 -0.000007755 -0.000040133 -0.000027873 10 1 0.000024742 -0.000007562 -0.000005422 11 6 -0.000028643 -0.000010050 0.000023266 12 1 -0.000050414 0.000045457 0.000005757 13 1 -0.000014459 -0.000010390 -0.000020368 14 1 0.000125764 0.000020304 0.000020165 15 1 -0.000046355 0.000051808 0.000035128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002371547 RMS 0.000557830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 45 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 17 18 20 19 22 23 24 27 26 29 28 30 31 32 34 35 36 38 37 39 41 40 43 42 44 45 DE= -5.70D-07 DEPred=-1.04D-06 R= 5.48D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 8.4090D-02 6.5839D-02 Trust test= 5.48D-01 RLast= 2.19D-02 DXMaxT set to 6.58D-02 ITU= 1 0 -1 0 0 0 0 -1 0 1 0 0 1 1 0 0 -1 0 -1 0 ITU= 0 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00124 0.00222 0.00325 0.01102 0.02310 Eigenvalues --- 0.02876 0.03106 0.03645 0.03975 0.04231 Eigenvalues --- 0.04690 0.05320 0.05495 0.05804 0.06977 Eigenvalues --- 0.07722 0.08047 0.08237 0.08433 0.12019 Eigenvalues --- 0.14276 0.15104 0.18148 0.19803 0.25814 Eigenvalues --- 0.29034 0.36286 0.47062 0.51345 0.53734 Eigenvalues --- 0.59542 0.62294 0.70785 0.84329 0.88926 Eigenvalues --- 1.00094 1.03089 1.06328 26.97615 RFO step: Lambda=-8.68233712D-07 EMin= 1.24250841D-03 Skip linear search -- no minimum in search direction. TrRot= 0.000418 -0.000098 0.000163 -0.260516 0.000149 0.260353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.03920 0.00137 0.00000 -0.00049 -0.00011 -2.03931 Y1 0.83496 0.00141 0.00000 -0.00021 0.00007 0.83503 Z1 -1.18987 0.00237 0.00000 -0.00001 0.00048 -1.18939 X2 -5.35458 -0.00007 0.00000 0.00190 0.00286 -5.35173 Y2 2.96072 -0.00007 0.00000 0.00168 0.00243 2.96316 Z2 0.39860 -0.00012 0.00000 0.00218 0.00322 0.40183 X3 -0.49724 -0.00065 0.00000 0.00036 0.00083 -0.49641 Y3 3.74730 -0.00067 0.00000 -0.00121 -0.00108 3.74621 Z3 -3.90546 -0.00121 0.00000 -0.00068 -0.00031 -3.90576 X4 -3.10480 -0.00064 0.00000 -0.00052 -0.00029 -3.10510 Y4 -2.35200 -0.00066 0.00000 -0.00127 -0.00091 -2.35292 Z4 1.36629 -0.00113 0.00000 -0.00100 -0.00048 1.36581 X5 -5.40948 0.00005 0.00000 -0.00017 -0.00021 -5.40968 Y5 -3.63779 0.00005 0.00000 -0.00158 -0.00084 -3.63862 Z5 0.95355 -0.00002 0.00000 -0.00159 -0.00079 0.95277 X6 1.81052 -0.00002 0.00000 -0.00064 -0.00056 1.80996 Y6 -0.92218 -0.00003 0.00000 -0.00001 -0.00035 -0.92254 Z6 -1.35091 0.00000 0.00000 -0.00017 -0.00030 -1.35121 X7 3.73581 -0.00002 0.00000 0.00026 0.00072 3.73653 Y7 0.75951 -0.00004 0.00000 0.00025 -0.00043 0.75907 Z7 -0.59443 0.00009 0.00000 -0.00276 -0.00310 -0.59753 X8 2.01173 -0.00002 0.00000 -0.00036 -0.00037 2.01136 Y8 -3.56589 -0.00003 0.00000 0.00182 0.00136 -3.56453 Z8 1.08919 -0.00002 0.00000 0.00159 0.00132 1.09052 X9 3.52197 -0.00001 0.00000 0.00160 0.00131 3.52329 Y9 -4.89631 -0.00004 0.00000 0.00300 0.00230 -4.89401 Z9 0.63052 -0.00003 0.00000 0.00456 0.00402 0.63454 X10 2.45133 0.00002 0.00000 -0.00374 -0.00334 2.44799 Y10 -2.67003 -0.00001 0.00000 0.00366 0.00305 -2.66698 Z10 2.90184 -0.00001 0.00000 0.00154 0.00124 2.90309 X11 -0.58091 -0.00003 0.00000 0.00057 0.00036 -0.58055 Y11 -4.90242 -0.00001 0.00000 -0.00016 -0.00021 -4.90263 Z11 1.21824 0.00002 0.00000 -0.00104 -0.00098 1.21726 X12 -0.92006 -0.00005 0.00000 0.00251 0.00188 -0.91818 Y12 -6.00991 0.00005 0.00000 0.00073 0.00080 -6.00911 Z12 -0.49587 0.00001 0.00000 -0.00193 -0.00187 -0.49774 X13 -0.69619 -0.00001 0.00000 0.00014 -0.00004 -0.69623 Y13 -6.15956 -0.00001 0.00000 -0.00110 -0.00120 -6.16075 Z13 2.85223 -0.00002 0.00000 -0.00194 -0.00191 2.85032 X14 2.78386 0.00013 0.00000 -0.00252 -0.00295 2.78091 Y14 -2.00147 0.00002 0.00000 -0.00224 -0.00266 -2.00412 Z14 -3.60226 0.00002 0.00000 -0.00012 -0.00044 -3.60269 X15 -3.16845 -0.00005 0.00000 -0.00078 -0.00008 -3.16853 Y15 -1.73381 0.00005 0.00000 -0.00260 -0.00233 -1.73614 Z15 3.96532 0.00004 0.00000 -0.00067 -0.00012 3.96520 Item Value Threshold Converged? Maximum Force 0.002372 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.004023 0.001800 NO RMS Displacement 0.001662 0.001200 NO Predicted change in Energy=-4.229405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.079158 0.441877 -0.629398 2 17 0 -2.832011 1.568035 0.212638 3 17 0 -0.262691 1.982410 -2.066841 4 15 0 -1.643147 -1.245111 0.722755 5 1 0 -2.862682 -1.925477 0.504182 6 15 0 0.957788 -0.488186 -0.715031 7 1 0 1.977285 0.401685 -0.316198 8 6 0 1.064368 -1.886269 0.577077 9 1 0 1.864444 -2.589799 0.335783 10 1 0 1.295420 -1.411304 1.536247 11 6 0 -0.307212 -2.594359 0.644147 12 1 0 -0.485882 -3.179882 -0.263392 13 1 0 -0.368429 -3.260130 1.508325 14 1 0 1.471596 -1.060536 -1.906462 15 1 0 -1.676713 -0.918724 2.098291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247165 0.000000 3 Cl 2.259669 3.459644 0.000000 4 P 2.234352 3.096355 4.483793 0.000000 5 H 3.173377 3.505791 5.351794 1.413484 0.000000 6 P 2.240870 4.410350 3.069333 3.066761 4.260079 7 H 3.072711 4.976883 3.252835 4.110825 5.432677 8 C 3.386820 5.219847 4.870120 2.786206 3.927922 9 H 4.334446 6.273710 5.585911 3.776390 4.776547 10 H 3.709841 5.259666 5.189147 3.053615 4.315013 11 C 3.381796 4.887365 5.319611 1.900361 2.645263 12 H 3.688235 5.317297 5.472797 2.460709 2.794974 13 H 4.333573 5.573081 6.346434 2.510444 3.001816 14 H 3.224047 5.470009 3.506136 4.080254 5.034410 15 H 3.106219 3.327819 5.269191 1.414127 2.227388 6 7 8 9 10 6 P 0.000000 7 H 1.410784 0.000000 8 C 1.906709 2.620322 0.000000 9 H 2.518534 3.063786 1.092382 0.000000 10 H 2.456500 2.680190 1.094982 1.775880 0.000000 11 C 2.807767 3.888119 1.545031 2.193444 2.182634 12 H 3.087619 4.347137 2.187030 2.496246 3.088626 13 H 3.792867 4.715946 2.192630 2.609582 2.487435 14 H 1.418130 2.218727 2.648704 2.742379 3.465014 15 H 3.878239 4.574379 3.280818 4.294033 3.064654 11 12 13 14 15 11 C 0.000000 12 H 1.094709 0.000000 13 H 1.092613 1.777418 0.000000 14 H 3.467330 3.320095 4.459224 0.000000 15 H 2.607263 3.479722 2.746243 5.096078 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547674 -0.030256 -0.152506 2 17 0 -1.901164 -1.758181 0.329252 3 17 0 -2.043585 1.663336 -0.162761 4 15 0 1.142029 -1.491991 -0.176251 5 1 0 1.178347 -2.487278 -1.179258 6 15 0 1.006799 1.553333 0.159514 7 1 0 0.775499 2.318500 1.321982 8 6 0 2.687756 0.723155 0.506973 9 1 0 3.516815 1.404773 0.303612 10 1 0 2.698892 0.468769 1.571937 11 6 0 2.786880 -0.556748 -0.352762 12 1 0 2.908348 -0.304331 -1.411024 13 1 0 3.629318 -1.179351 -0.042171 14 1 0 1.287428 2.533549 -0.826141 15 1 0 1.320718 -2.213660 1.026671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2410197 0.8304074 0.5198789 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9473643079 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 0.000032 -0.000089 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95718281 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001377437 0.001430133 0.002403242 2 17 -0.000078488 -0.000084219 -0.000122136 3 17 -0.000665288 -0.000665537 -0.001222408 4 15 -0.000639074 -0.000635326 -0.001124648 5 1 0.000035968 0.000034065 -0.000026832 6 15 0.000026159 -0.000042457 -0.000030743 7 1 -0.000043506 -0.000053460 0.000084197 8 6 -0.000013129 -0.000032906 -0.000024492 9 1 -0.000019284 -0.000035561 -0.000034769 10 1 0.000031206 -0.000016642 -0.000009169 11 6 -0.000022146 0.000008344 0.000020703 12 1 -0.000055505 0.000032624 -0.000008369 13 1 -0.000015267 -0.000032408 0.000010813 14 1 0.000130787 0.000030036 0.000055415 15 1 -0.000049868 0.000063314 0.000029196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002403242 RMS 0.000562980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 46 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 17 18 20 19 22 23 24 27 26 29 28 30 31 32 34 35 36 38 37 39 41 40 43 42 44 45 46 DE= -4.23D-07 DEPred=-4.23D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.11D-02 DXMaxT set to 6.58D-02 ITU= 0 1 0 -1 0 0 0 0 -1 0 1 0 0 1 1 0 0 -1 0 -1 ITU= 0 0 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00201 0.00322 0.01073 0.02285 Eigenvalues --- 0.02877 0.03104 0.03632 0.03961 0.04229 Eigenvalues --- 0.04686 0.05320 0.05494 0.05803 0.06975 Eigenvalues --- 0.07719 0.08043 0.08231 0.08431 0.12019 Eigenvalues --- 0.14272 0.15101 0.18149 0.19800 0.25810 Eigenvalues --- 0.29032 0.36275 0.47075 0.51339 0.53733 Eigenvalues --- 0.59544 0.62310 0.70773 0.84327 0.88924 Eigenvalues --- 1.00095 1.03088 1.06327 26.96663 RFO step: Lambda=-1.79595914D-06 EMin= 8.69554344D-04 Skip linear search -- no minimum in search direction. TrRot= 0.001228 0.000121 0.001149 -0.734960 0.000485 0.734535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.03931 0.00138 0.00000 -0.00064 0.00052 -2.03879 Y1 0.83503 0.00143 0.00000 0.00033 0.00171 0.83674 Z1 -1.18939 0.00240 0.00000 0.00050 0.00266 -1.18673 X2 -5.35173 -0.00008 0.00000 0.00454 0.00717 -5.34455 Y2 2.96316 -0.00008 0.00000 0.00315 0.00541 2.96857 Z2 0.40183 -0.00012 0.00000 0.00550 0.00954 0.41137 X3 -0.49641 -0.00067 0.00000 0.00091 0.00233 -0.49408 Y3 3.74621 -0.00067 0.00000 -0.00109 0.00052 3.74673 Z3 -3.90576 -0.00122 0.00000 -0.00035 0.00220 -3.90357 X4 -3.10510 -0.00064 0.00000 -0.00168 -0.00097 -3.10607 Y4 -2.35292 -0.00064 0.00000 -0.00304 -0.00204 -2.35496 Z4 1.36581 -0.00112 0.00000 -0.00307 -0.00157 1.36424 X5 -5.40968 0.00004 0.00000 0.00031 0.00032 -5.40936 Y5 -3.63862 0.00003 0.00000 -0.00524 -0.00312 -3.64175 Z5 0.95277 -0.00003 0.00000 -0.00871 -0.00680 0.94597 X6 1.80996 0.00003 0.00000 -0.00161 -0.00126 1.80869 Y6 -0.92254 -0.00004 0.00000 -0.00130 -0.00150 -0.92404 Z6 -1.35121 -0.00003 0.00000 -0.00170 -0.00151 -1.35272 X7 3.73653 -0.00004 0.00000 0.00266 0.00399 3.74052 Y7 0.75907 -0.00005 0.00000 -0.00170 -0.00297 0.75610 Z7 -0.59753 0.00008 0.00000 -0.01201 -0.01196 -0.60949 X8 2.01136 -0.00001 0.00000 -0.00057 -0.00046 2.01090 Y8 -3.56453 -0.00003 0.00000 0.00517 0.00408 -3.56045 Z8 1.09052 -0.00002 0.00000 0.00440 0.00367 1.09418 X9 3.52329 -0.00002 0.00000 0.00437 0.00374 3.52703 Y9 -4.89401 -0.00004 0.00000 0.00813 0.00654 -4.88747 Z9 0.63454 -0.00003 0.00000 0.01251 0.01080 0.64534 X10 2.44799 0.00003 0.00000 -0.00890 -0.00776 2.44023 Y10 -2.66698 -0.00002 0.00000 0.01095 0.00908 -2.65789 Z10 2.90309 -0.00001 0.00000 0.00357 0.00297 2.90606 X11 -0.58055 -0.00002 0.00000 0.00201 0.00159 -0.57896 Y11 -4.90263 0.00001 0.00000 -0.00009 -0.00012 -4.90275 Z11 1.21726 0.00002 0.00000 -0.00113 -0.00137 1.21589 X12 -0.91818 -0.00006 0.00000 0.00709 0.00558 -0.91261 Y12 -6.00911 0.00003 0.00000 0.00071 0.00139 -6.00772 Z12 -0.49774 -0.00001 0.00000 -0.00274 -0.00322 -0.50095 X13 -0.69623 -0.00002 0.00000 0.00114 0.00076 -0.69547 Y13 -6.16075 -0.00003 0.00000 -0.00154 -0.00205 -6.16281 Z13 2.85032 0.00001 0.00000 -0.00226 -0.00286 2.84746 X14 2.78091 0.00013 0.00000 -0.00983 -0.01076 2.77016 Y14 -2.00412 0.00003 0.00000 -0.01026 -0.01015 -2.01427 Z14 -3.60269 0.00006 0.00000 -0.00141 -0.00191 -3.60460 X15 -3.16853 -0.00005 0.00000 -0.00672 -0.00480 -3.17333 Y15 -1.73614 0.00006 0.00000 -0.00695 -0.00676 -1.74290 Z15 3.96520 0.00003 0.00000 -0.00237 -0.00064 3.96455 Item Value Threshold Converged? Maximum Force 0.002403 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.011963 0.001800 NO RMS Displacement 0.005028 0.001200 NO Predicted change in Energy=-9.920583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.078883 0.442781 -0.627991 2 17 0 -2.828214 1.570899 0.217685 3 17 0 -0.261457 1.982683 -2.065678 4 15 0 -1.643660 -1.246193 0.721924 5 1 0 -2.862511 -1.927129 0.500585 6 15 0 0.957119 -0.488982 -0.715828 7 1 0 1.979395 0.400113 -0.322528 8 6 0 1.064125 -1.884110 0.579017 9 1 0 1.866425 -2.586339 0.341501 10 1 0 1.291315 -1.406497 1.537820 11 6 0 -0.306371 -2.594422 0.643421 12 1 0 -0.482931 -3.179149 -0.265094 13 1 0 -0.368025 -3.261216 1.506811 14 1 0 1.465904 -1.065906 -1.907473 15 1 0 -1.679255 -0.922304 2.097950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246771 0.000000 3 Cl 2.259740 3.459994 0.000000 4 P 2.234698 3.097326 4.484066 0.000000 5 H 3.173561 3.509617 5.351431 1.413600 0.000000 6 P 2.240804 4.409456 3.068575 3.066684 4.258815 7 H 3.073792 4.977518 3.250310 4.114332 5.434853 8 C 3.385819 5.217083 4.868641 2.785580 3.927655 9 H 4.334781 6.271969 5.585549 3.776428 4.777312 10 H 3.705187 5.251492 5.184866 3.050486 4.312910 11 C 3.381991 4.887826 5.318940 1.900585 2.645663 12 H 3.688527 5.319435 5.471349 2.461263 2.795750 13 H 4.333855 5.573483 6.346063 2.510699 3.002456 14 H 3.223221 5.468865 3.507520 4.076226 5.027487 15 H 3.107195 3.327396 5.271139 1.414079 2.227408 6 7 8 9 10 6 P 0.000000 7 H 1.410753 0.000000 8 C 1.906425 2.620721 0.000000 9 H 2.518668 3.061469 1.092349 0.000000 10 H 2.456105 2.682944 1.095004 1.775939 0.000000 11 C 2.806571 3.889090 1.544976 2.193688 2.182594 12 H 3.084462 4.344820 2.187014 2.497770 3.088810 13 H 3.792284 4.718283 2.192778 2.608865 2.488846 14 H 1.418351 2.219219 2.648304 2.744087 3.466486 15 H 3.880153 4.581837 3.279995 4.292549 3.061450 11 12 13 14 15 11 C 0.000000 12 H 1.094750 0.000000 13 H 1.092638 1.777522 0.000000 14 H 3.461846 3.310764 4.454213 0.000000 15 H 2.606999 3.479730 2.745775 5.094709 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547859 -0.030872 -0.152826 2 17 0 -1.899979 -1.758698 0.331290 3 17 0 -2.043862 1.662730 -0.163361 4 15 0 1.143304 -1.491405 -0.179019 5 1 0 1.181031 -2.483868 -1.184930 6 15 0 1.005753 1.553464 0.159216 7 1 0 0.772655 2.322718 1.318585 8 6 0 2.685369 0.723251 0.511486 9 1 0 3.515301 1.405484 0.314011 10 1 0 2.691642 0.465413 1.575682 11 6 0 2.787510 -0.553893 -0.351892 12 1 0 2.909749 -0.298140 -1.409307 13 1 0 3.630402 -1.176381 -0.042216 14 1 0 1.288787 2.529903 -0.829813 15 1 0 1.322653 -2.216297 1.021808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2408671 0.8304986 0.5200469 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9862598457 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000082 0.000080 -0.000253 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95718288 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001468269 0.001420477 0.002446133 2 17 -0.000143391 -0.000065778 -0.000114820 3 17 -0.000707801 -0.000656733 -0.001243331 4 15 -0.000660863 -0.000690697 -0.001182356 5 1 0.000065385 0.000054844 -0.000017434 6 15 0.000059571 -0.000067084 -0.000117589 7 1 -0.000059063 -0.000054673 0.000094993 8 6 -0.000019236 -0.000039335 -0.000030208 9 1 -0.000015109 -0.000055451 -0.000058897 10 1 0.000044997 -0.000029652 -0.000005161 11 6 -0.000051848 0.000009164 0.000043367 12 1 -0.000064189 0.000042591 0.000018884 13 1 -0.000015926 -0.000014607 -0.000002736 14 1 0.000151034 0.000060855 0.000130117 15 1 -0.000051831 0.000086080 0.000039037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002446133 RMS 0.000579446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 47 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 16 17 18 20 19 22 23 24 27 26 29 28 30 31 34 35 36 38 37 39 41 40 43 42 44 45 46 47 DE= -7.56D-08 DEPred=-9.92D-07 R= 7.62D-02 Trust test= 7.62D-02 RLast= 3.37D-02 DXMaxT set to 5.00D-02 ITU= -1 0 1 0 -1 0 0 0 0 -1 0 1 0 0 1 1 0 0 -1 0 ITU= -1 0 0 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 Eigenvalues --- 0.00119 0.00188 0.00316 0.01054 0.02257 Eigenvalues --- 0.02873 0.03103 0.03618 0.03952 0.04228 Eigenvalues --- 0.04685 0.05318 0.05491 0.05803 0.06974 Eigenvalues --- 0.07716 0.08029 0.08228 0.08428 0.12019 Eigenvalues --- 0.14272 0.15099 0.18150 0.19797 0.25808 Eigenvalues --- 0.29028 0.36265 0.47070 0.51334 0.53729 Eigenvalues --- 0.59545 0.62312 0.70762 0.84326 0.88915 Eigenvalues --- 1.00093 1.03087 1.06325 26.94727 RFO step: Lambda=-8.34047868D-07 EMin= 1.18589134D-03 Quartic linear search produced a step of -0.64737. TrRot= -0.000181 -0.000155 -0.000454 -1.021032 -0.000206 1.021077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.03879 0.00147 -0.00034 -0.00034 -0.00077 -2.03957 Y1 0.83674 0.00142 -0.00111 -0.00029 -0.00186 0.83488 Z1 -1.18673 0.00245 -0.00172 0.00032 -0.00222 -1.18895 X2 -5.34455 -0.00014 -0.00464 -0.00117 -0.00617 -5.35072 Y2 2.96857 -0.00007 -0.00350 0.00078 -0.00305 2.96552 Z2 0.41137 -0.00011 -0.00617 -0.00143 -0.00915 0.40221 X3 -0.49408 -0.00071 -0.00151 0.00069 -0.00075 -0.49483 Y3 3.74673 -0.00066 -0.00033 -0.00149 -0.00269 3.74404 Z3 -3.90357 -0.00124 -0.00142 -0.00062 -0.00321 -3.90677 X4 -3.10607 -0.00066 0.00063 0.00055 0.00096 -3.10511 Y4 -2.35496 -0.00069 0.00132 0.00008 0.00135 -2.35362 Z4 1.36424 -0.00118 0.00102 0.00094 0.00158 1.36582 X5 -5.40936 0.00007 -0.00021 -0.00021 -0.00054 -5.40990 Y5 -3.64175 0.00005 0.00202 0.00076 0.00255 -3.63920 Z5 0.94597 -0.00002 0.00440 0.00416 0.00816 0.95413 X6 1.80869 0.00006 0.00082 0.00004 0.00087 1.80956 Y6 -0.92404 -0.00007 0.00097 0.00109 0.00175 -0.92229 Z6 -1.35272 -0.00012 0.00098 0.00107 0.00195 -1.35077 X7 3.74052 -0.00006 -0.00258 -0.00119 -0.00393 3.73659 Y7 0.75610 -0.00005 0.00192 0.00145 0.00329 0.75939 Z7 -0.60949 0.00009 0.00774 0.00321 0.01077 -0.59872 X8 2.01090 -0.00002 0.00030 0.00002 0.00018 2.01109 Y8 -3.56045 -0.00004 -0.00264 -0.00090 -0.00341 -3.56387 Z8 1.09418 -0.00003 -0.00237 -0.00093 -0.00291 1.09127 X9 3.52703 -0.00002 -0.00242 -0.00046 -0.00291 3.52412 Y9 -4.88747 -0.00006 -0.00423 -0.00105 -0.00516 -4.89263 Z9 0.64534 -0.00006 -0.00699 -0.00227 -0.00848 0.63687 X10 2.44023 0.00004 0.00502 0.00062 0.00527 2.44550 Y10 -2.65789 -0.00003 -0.00588 -0.00246 -0.00787 -2.66577 Z10 2.90606 -0.00001 -0.00193 -0.00027 -0.00192 2.90414 X11 -0.57896 -0.00005 -0.00103 -0.00036 -0.00148 -0.58043 Y11 -4.90275 0.00001 0.00008 -0.00027 -0.00016 -4.90291 Z11 1.21589 0.00004 0.00089 -0.00100 0.00023 1.21612 X12 -0.91261 -0.00006 -0.00361 -0.00103 -0.00449 -0.91710 Y12 -6.00772 0.00004 -0.00090 0.00054 -0.00064 -6.00836 Z12 -0.50095 0.00002 0.00208 -0.00129 0.00129 -0.49967 X13 -0.69547 -0.00002 -0.00049 -0.00021 -0.00091 -0.69638 Y13 -6.16281 -0.00001 0.00133 -0.00082 0.00083 -6.16198 Z13 2.84746 0.00000 0.00185 -0.00154 0.00087 2.84833 X14 2.77016 0.00015 0.00696 0.00104 0.00830 2.77846 Y14 -2.01427 0.00006 0.00657 0.00400 0.00991 -2.00436 Z14 -3.60460 0.00013 0.00124 0.00064 0.00208 -3.60252 X15 -3.17333 -0.00005 0.00311 0.00380 0.00638 -3.16695 Y15 -1.74290 0.00009 0.00438 0.00040 0.00518 -1.73772 Z15 3.96455 0.00004 0.00042 0.00104 0.00096 3.96551 Item Value Threshold Converged? Maximum Force 0.002446 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.010773 0.001800 NO RMS Displacement 0.004406 0.001200 NO Predicted change in Energy=-2.378335D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.079292 0.441798 -0.629167 2 17 0 -2.831481 1.569287 0.212843 3 17 0 -0.261855 1.981259 -2.067376 4 15 0 -1.643153 -1.245480 0.722759 5 1 0 -2.862796 -1.925782 0.504902 6 15 0 0.957577 -0.488055 -0.714795 7 1 0 1.977318 0.401852 -0.316827 8 6 0 1.064221 -1.885917 0.577476 9 1 0 1.864885 -2.589070 0.337016 10 1 0 1.294102 -1.410663 1.536805 11 6 0 -0.307152 -2.594507 0.643542 12 1 0 -0.485308 -3.179487 -0.264412 13 1 0 -0.368508 -3.260779 1.507269 14 1 0 1.470297 -1.060664 -1.906374 15 1 0 -1.675880 -0.919563 2.098460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247305 0.000000 3 Cl 2.259776 3.460072 0.000000 4 P 2.234402 3.097588 4.483824 0.000000 5 H 3.173710 3.507390 5.352241 1.413436 0.000000 6 P 2.240713 4.410230 3.068224 3.066603 4.260278 7 H 3.072786 4.976746 3.251591 4.111235 5.433215 8 C 3.386576 5.219951 4.869165 2.785883 3.927890 9 H 4.334496 6.274011 5.584983 3.776290 4.776935 10 H 3.708914 5.258651 5.188088 3.052446 4.313928 11 C 3.381588 4.888243 5.318718 1.900276 2.645322 12 H 3.687759 5.318190 5.471189 2.460791 2.795723 13 H 4.333434 5.574164 6.345740 2.510300 3.001404 14 H 3.223205 5.469279 3.504221 4.079223 5.033723 15 H 3.106311 3.329465 5.269575 1.414159 2.227256 6 7 8 9 10 6 P 0.000000 7 H 1.410739 0.000000 8 C 1.906661 2.620574 0.000000 9 H 2.518686 3.063620 1.092387 0.000000 10 H 2.456452 2.681035 1.094999 1.775932 0.000000 11 C 2.807447 3.888352 1.545034 2.193567 2.182526 12 H 3.086838 4.346638 2.187039 2.496741 3.088595 13 H 3.792633 4.716470 2.192595 2.609354 2.487584 14 H 1.417964 2.218712 2.648669 2.743086 3.465404 15 H 3.877590 4.574452 3.279541 4.292664 3.062259 11 12 13 14 15 11 C 0.000000 12 H 1.094679 0.000000 13 H 1.092569 1.777387 0.000000 14 H 3.466132 3.318107 4.458101 0.000000 15 H 2.606844 3.479638 2.745910 5.094804 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547648 -0.030593 -0.152535 2 17 0 -1.901972 -1.757921 0.329672 3 17 0 -2.042621 1.663966 -0.163288 4 15 0 1.142358 -1.492046 -0.176706 5 1 0 1.178961 -2.487595 -1.179374 6 15 0 1.006505 1.552987 0.160002 7 1 0 0.774836 2.318582 1.322060 8 6 0 2.687371 0.722831 0.507689 9 1 0 3.516599 1.404630 0.305597 10 1 0 2.697791 0.467222 1.572385 11 6 0 2.786799 -0.556257 -0.353228 12 1 0 2.907929 -0.302885 -1.411270 13 1 0 3.629467 -1.178823 -0.043345 14 1 0 1.286909 2.532557 -0.826121 15 1 0 1.321774 -2.213417 1.026324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2409108 0.8304378 0.5199164 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9536539536 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 -0.000046 0.000308 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95718378 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001351946 0.001475932 0.002421075 2 17 -0.000045937 -0.000130489 -0.000132127 3 17 -0.000686942 -0.000653286 -0.001228467 4 15 -0.000652784 -0.000593024 -0.001109814 5 1 0.000017541 0.000025884 -0.000043220 6 15 0.000005442 -0.000042458 0.000004132 7 1 -0.000037302 -0.000050976 0.000096244 8 6 -0.000012067 -0.000028941 -0.000018216 9 1 -0.000028075 -0.000033133 -0.000041114 10 1 0.000046348 -0.000018810 -0.000017720 11 6 0.000004598 0.000011166 0.000023700 12 1 -0.000063697 0.000023934 -0.000022798 13 1 -0.000016894 -0.000053085 0.000032001 14 1 0.000171229 -0.000004465 0.000013055 15 1 -0.000053406 0.000071750 0.000023268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002421075 RMS 0.000565594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 48 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 16 17 18 20 19 22 23 24 27 26 29 28 30 31 32 34 35 36 38 37 39 41 40 43 42 44 45 46 47 48 DE= -8.96D-07 DEPred=-2.38D-07 R= 3.77D+00 Trust test= 3.77D+00 RLast= 2.96D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 0 1 1 0 0 -1 ITU= 0 -1 0 0 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 Eigenvalues --- 0.00099 0.00125 0.00318 0.00979 0.02227 Eigenvalues --- 0.02878 0.03102 0.03598 0.03941 0.04228 Eigenvalues --- 0.04682 0.05317 0.05489 0.05804 0.06971 Eigenvalues --- 0.07715 0.07995 0.08226 0.08417 0.12021 Eigenvalues --- 0.14267 0.15096 0.18148 0.19794 0.25804 Eigenvalues --- 0.29035 0.36259 0.47085 0.51325 0.53727 Eigenvalues --- 0.59542 0.62310 0.70746 0.84324 0.88906 Eigenvalues --- 1.00094 1.03087 1.06323 26.90988 RFO step: Lambda=-2.13765372D-06 EMin= 9.89746169D-04 Quartic linear search produced a step of -0.11401. TrRot= 0.000793 -0.000422 -0.000323 0.590155 0.000347 -0.590524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.03957 0.00135 0.00009 -0.00196 -0.00111 -2.04068 Y1 0.83488 0.00148 0.00021 -0.00052 -0.00021 0.83467 Z1 -1.18895 0.00242 0.00025 0.00068 0.00104 -1.18791 X2 -5.35072 -0.00005 0.00070 0.00423 0.00694 -5.34378 Y2 2.96552 -0.00013 0.00035 0.00540 0.00738 2.97290 Z2 0.40221 -0.00013 0.00104 0.00355 0.00524 0.40746 X3 -0.49483 -0.00069 0.00009 0.00096 0.00209 -0.49274 Y3 3.74404 -0.00065 0.00031 -0.00540 -0.00609 3.73794 Z3 -3.90677 -0.00123 0.00037 -0.00332 -0.00386 -3.91063 X4 -3.10511 -0.00065 -0.00011 -0.00051 -0.00030 -3.10541 Y4 -2.35362 -0.00059 -0.00015 -0.00299 -0.00215 -2.35577 Z4 1.36582 -0.00111 -0.00018 -0.00073 0.00012 1.36593 X5 -5.40990 0.00002 0.00006 -0.00148 -0.00170 -5.41160 Y5 -3.63920 0.00003 -0.00029 -0.00281 -0.00134 -3.64054 Z5 0.95413 -0.00004 -0.00093 0.00336 0.00437 0.95850 X6 1.80956 0.00001 -0.00010 -0.00143 -0.00146 1.80809 Y6 -0.92229 -0.00004 -0.00020 0.00107 -0.00048 -0.92277 Z6 -1.35077 0.00000 -0.00022 0.00124 0.00035 -1.35042 X7 3.73659 -0.00004 0.00045 -0.00062 0.00072 3.73731 Y7 0.75939 -0.00005 -0.00037 0.00238 0.00009 0.75948 Z7 -0.59872 0.00010 -0.00123 -0.00344 -0.00622 -0.60494 X8 2.01109 -0.00001 -0.00002 -0.00134 -0.00157 2.00952 Y8 -3.56387 -0.00003 0.00039 0.00417 0.00361 -3.56026 Z8 1.09127 -0.00002 0.00033 0.00406 0.00418 1.09545 X9 3.52412 -0.00003 0.00033 0.00439 0.00390 3.52803 Y9 -4.89263 -0.00003 0.00059 0.00810 0.00709 -4.88554 Z9 0.63687 -0.00004 0.00097 0.01188 0.01245 0.64932 X10 2.44550 0.00005 -0.00060 -0.01183 -0.01178 2.43372 Y10 -2.66577 -0.00002 0.00090 0.00739 0.00753 -2.65823 Z10 2.90414 -0.00002 0.00022 0.00508 0.00478 2.90893 X11 -0.58043 0.00000 0.00017 0.00106 0.00056 -0.57987 Y11 -4.90291 0.00001 0.00002 -0.00123 -0.00118 -4.90409 Z11 1.21612 0.00002 -0.00003 -0.00577 -0.00500 1.21111 X12 -0.91710 -0.00006 0.00051 0.00599 0.00493 -0.91217 Y12 -6.00836 0.00002 0.00007 0.00475 0.00464 -6.00372 Z12 -0.49967 -0.00002 -0.00015 -0.01057 -0.00962 -0.50929 X13 -0.69638 -0.00002 0.00010 -0.00033 -0.00089 -0.69727 Y13 -6.16198 -0.00005 -0.00009 -0.00722 -0.00692 -6.16890 Z13 2.84833 0.00003 -0.00010 -0.01062 -0.00965 2.83868 X14 2.77846 0.00017 -0.00095 -0.00451 -0.00645 2.77201 Y14 -2.00436 0.00000 -0.00113 -0.00305 -0.00632 -2.01068 Z14 -3.60252 0.00001 -0.00024 0.00154 0.00057 -3.60196 X15 -3.16695 -0.00005 -0.00073 0.00555 0.00611 -3.16084 Y15 -1.73772 0.00007 -0.00059 -0.00657 -0.00564 -1.74337 Z15 3.96551 0.00002 -0.00011 0.00043 0.00125 3.96676 Item Value Threshold Converged? Maximum Force 0.002421 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.012454 0.001800 NO RMS Displacement 0.005144 0.001200 NO Predicted change in Energy=-1.155435D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.079880 0.441687 -0.628616 2 17 0 -2.827808 1.573193 0.215616 3 17 0 -0.260748 1.978035 -2.069418 4 15 0 -1.643311 -1.246618 0.722822 5 1 0 -2.863693 -1.926493 0.507214 6 15 0 0.956803 -0.488306 -0.714610 7 1 0 1.977701 0.401898 -0.320120 8 6 0 1.063391 -1.884008 0.579686 9 1 0 1.866951 -2.585317 0.343606 10 1 0 1.287867 -1.406676 1.539337 11 6 0 -0.306855 -2.595132 0.640894 12 1 0 -0.482700 -3.177031 -0.269502 13 1 0 -0.368979 -3.264443 1.502165 14 1 0 1.466884 -1.064008 -1.906074 15 1 0 -1.672646 -0.922550 2.099121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246838 0.000000 3 Cl 2.259923 3.460502 0.000000 4 P 2.234774 3.100262 4.484024 0.000000 5 H 3.174961 3.511996 5.353475 1.413524 0.000000 6 P 2.240616 4.408897 3.066068 3.066241 4.261152 7 H 3.073363 4.975124 3.248832 4.113035 5.435530 8 C 3.385627 5.217875 4.866876 2.784419 3.927983 9 H 4.334949 6.272985 5.583366 3.775957 4.779101 10 H 3.704416 5.250774 5.184360 3.046985 4.309401 11 C 3.381050 4.889887 5.316181 1.900346 2.646199 12 H 3.685202 5.319727 5.464766 2.461345 2.799333 13 H 4.333706 5.577075 6.344406 2.510560 3.000606 14 H 3.222581 5.468160 3.502202 4.076487 5.032071 15 H 3.106938 3.333275 5.271012 1.414242 2.227255 6 7 8 9 10 6 P 0.000000 7 H 1.410787 0.000000 8 C 1.906449 2.621256 0.000000 9 H 2.519056 3.062067 1.092371 0.000000 10 H 2.456274 2.684100 1.095064 1.776037 0.000000 11 C 2.805875 3.889079 1.544998 2.194062 2.182376 12 H 3.082130 4.343371 2.187105 2.499377 3.088845 13 H 3.791928 4.719077 2.192772 2.608227 2.489541 14 H 1.418169 2.219249 2.648436 2.745086 3.467034 15 H 3.875519 4.575141 3.273986 4.286650 3.051618 11 12 13 14 15 11 C 0.000000 12 H 1.094691 0.000000 13 H 1.092531 1.777464 0.000000 14 H 3.460858 3.308188 4.452909 0.000000 15 H 2.605637 3.479804 2.745973 5.090996 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547789 -0.031728 -0.153008 2 17 0 -1.902314 -1.757506 0.332002 3 17 0 -2.041338 1.664271 -0.165179 4 15 0 1.143981 -1.491679 -0.178925 5 1 0 1.181716 -2.487770 -1.181137 6 15 0 1.005209 1.552428 0.161647 7 1 0 0.771599 2.319381 1.322479 8 6 0 2.685249 0.722053 0.511635 9 1 0 3.515190 1.404889 0.316165 10 1 0 2.691623 0.460860 1.575074 11 6 0 2.786742 -0.552771 -0.355281 12 1 0 2.905578 -0.294349 -1.412374 13 1 0 3.631120 -1.174977 -0.049487 14 1 0 1.287108 2.530626 -0.825705 15 1 0 1.326425 -2.212192 1.024261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2408479 0.8305137 0.5201592 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 992.0178081766 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000110 0.000087 -0.000115 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95718433 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001416167 0.001499725 0.002457047 2 17 -0.000091654 -0.000154809 -0.000116007 3 17 -0.000739796 -0.000619717 -0.001255300 4 15 -0.000691231 -0.000614642 -0.001120449 5 1 0.000045211 0.000044899 -0.000066328 6 15 0.000093006 -0.000074703 -0.000069012 7 1 -0.000071246 -0.000079071 0.000099565 8 6 -0.000004400 -0.000019783 -0.000021307 9 1 -0.000049144 -0.000050601 -0.000072007 10 1 0.000072560 -0.000038732 -0.000035904 11 6 0.000009755 0.000018077 0.000056634 12 1 -0.000076581 0.000021125 -0.000009338 13 1 -0.000024363 -0.000050985 0.000058660 14 1 0.000184328 0.000022442 0.000092822 15 1 -0.000072612 0.000096774 0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002457047 RMS 0.000579231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 49 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 16 17 18 20 19 22 23 24 27 26 29 28 30 31 32 34 35 36 38 37 39 41 40 43 42 44 45 46 47 48 49 DE= -5.55D-07 DEPred=-1.16D-06 R= 4.81D-01 Trust test= 4.81D-01 RLast= 3.45D-02 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 0 1 1 0 0 ITU= -1 0 -1 0 0 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 Eigenvalues --- 0.00045 0.00216 0.00319 0.00931 0.02196 Eigenvalues --- 0.02875 0.03100 0.03580 0.03936 0.04227 Eigenvalues --- 0.04680 0.05315 0.05487 0.05803 0.06970 Eigenvalues --- 0.07712 0.07971 0.08223 0.08414 0.12020 Eigenvalues --- 0.14266 0.15096 0.18150 0.19793 0.25801 Eigenvalues --- 0.29033 0.36253 0.47099 0.51319 0.53724 Eigenvalues --- 0.59542 0.62295 0.70731 0.84323 0.88897 Eigenvalues --- 1.00092 1.03085 1.06321 26.88141 RFO step: Lambda=-1.87232869D-06 EMin= 4.51424645D-04 Quartic linear search produced a step of -0.41403. TrRot= 0.001222 0.000983 0.002642 1.457375 -0.000697 -1.457658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04068 0.00142 0.00046 0.00103 0.00305 -2.03763 Y1 0.83467 0.00150 0.00009 0.00224 0.00471 0.83938 Z1 -1.18791 0.00246 -0.00043 0.00279 0.00542 -1.18249 X2 -5.34378 -0.00009 -0.00287 -0.00084 -0.00169 -5.34547 Y2 2.97290 -0.00015 -0.00306 0.00020 -0.00064 2.97226 Z2 0.40746 -0.00012 -0.00217 0.00066 0.00277 0.41022 X3 -0.49274 -0.00074 -0.00087 0.00400 0.00572 -0.48702 Y3 3.73794 -0.00062 0.00252 0.00274 0.00909 3.74703 Z3 -3.91063 -0.00126 0.00160 0.00430 0.01109 -3.89954 X4 -3.10541 -0.00069 0.00012 -0.00183 -0.00126 -3.10667 Y4 -2.35577 -0.00061 0.00089 -0.00184 -0.00004 -2.35580 Z4 1.36593 -0.00112 -0.00005 -0.00242 -0.00170 1.36423 X5 -5.41160 0.00005 0.00070 0.00334 0.00416 -5.40744 Y5 -3.64054 0.00004 0.00056 -0.00711 -0.00469 -3.64523 Z5 0.95850 -0.00007 -0.00181 -0.01708 -0.01920 0.93930 X6 1.80809 0.00009 0.00061 -0.00214 -0.00046 1.80763 Y6 -0.92277 -0.00007 0.00020 -0.00233 -0.00072 -0.92349 Z6 -1.35042 -0.00007 -0.00015 -0.00371 -0.00171 -1.35213 X7 3.73731 -0.00007 -0.00030 0.00572 0.00691 3.74422 Y7 0.75948 -0.00008 -0.00004 -0.00564 -0.00532 0.75416 Z7 -0.60494 0.00010 0.00258 -0.01812 -0.01209 -0.61703 X8 2.00952 0.00000 0.00065 0.00159 0.00237 2.01189 Y8 -3.56026 -0.00002 -0.00149 0.00325 0.00141 -3.55885 Z8 1.09545 -0.00002 -0.00173 0.00087 -0.00052 1.09493 X9 3.52803 -0.00005 -0.00162 0.00225 0.00042 3.52845 Y9 -4.88554 -0.00005 -0.00294 0.00364 0.00025 -4.88530 Z9 0.64932 -0.00007 -0.00516 0.00247 -0.00315 0.64617 X10 2.43372 0.00007 0.00488 0.00202 0.00714 2.44085 Y10 -2.65823 -0.00004 -0.00312 0.00727 0.00243 -2.65580 Z10 2.90893 -0.00004 -0.00198 -0.00127 -0.00226 2.90667 X11 -0.57987 0.00001 -0.00023 0.00288 0.00239 -0.57748 Y11 -4.90409 0.00002 0.00049 0.00128 0.00207 -4.90202 Z11 1.21111 0.00006 0.00207 0.00478 0.00605 1.21717 X12 -0.91217 -0.00008 -0.00204 0.00434 0.00186 -0.91031 Y12 -6.00372 0.00002 -0.00192 -0.00442 -0.00475 -6.00847 Z12 -0.50929 -0.00001 0.00398 0.00795 0.01034 -0.49894 X13 -0.69727 -0.00002 0.00037 0.00428 0.00390 -0.69337 Y13 -6.16890 -0.00005 0.00287 0.00575 0.00782 -6.16108 Z13 2.83868 0.00006 0.00399 0.00864 0.01095 2.84963 X14 2.77201 0.00018 0.00267 -0.01822 -0.01461 2.75740 Y14 -2.01068 0.00002 0.00262 -0.01167 -0.00635 -2.01703 Z14 -3.60196 0.00009 -0.00023 -0.00593 -0.00470 -3.60666 X15 -3.16084 -0.00007 -0.00253 -0.01779 -0.01990 -3.18075 Y15 -1.74337 0.00010 0.00234 -0.00674 -0.00526 -1.74863 Z15 3.96676 0.00000 -0.00052 -0.00195 -0.00128 3.96548 Item Value Threshold Converged? Maximum Force 0.002457 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.019904 0.001800 NO RMS Displacement 0.006840 0.001200 NO Predicted change in Energy=-1.365603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.078269 0.444180 -0.625748 2 17 0 -2.828700 1.572852 0.217080 3 17 0 -0.257722 1.982843 -2.063549 4 15 0 -1.643976 -1.246638 0.721920 5 1 0 -2.861491 -1.928974 0.497056 6 15 0 0.956557 -0.488688 -0.715516 7 1 0 1.981355 0.399082 -0.326517 8 6 0 1.064648 -1.883260 0.579410 9 1 0 1.867175 -2.585187 0.341940 10 1 0 1.291643 -1.405390 1.538141 11 6 0 -0.305589 -2.594037 0.644096 12 1 0 -0.481714 -3.179546 -0.264030 13 1 0 -0.366914 -3.260305 1.507959 14 1 0 1.459152 -1.067368 -1.908562 15 1 0 -1.683179 -0.925335 2.098441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246835 0.000000 3 Cl 2.260101 3.461111 0.000000 4 P 2.234971 3.099670 4.484427 0.000000 5 H 3.173709 3.513153 5.351507 1.413679 0.000000 6 P 2.240272 4.409972 3.065964 3.066510 4.257023 7 H 3.074552 4.980950 3.246390 4.117116 5.436109 8 C 3.385480 5.218635 4.866276 2.786080 3.927269 9 H 4.334642 6.273446 5.582872 3.776809 4.776501 10 H 3.704026 5.252843 5.181971 3.051112 4.313528 11 C 3.382351 4.889928 5.318032 1.900742 2.645102 12 H 3.690272 5.322132 5.471627 2.461521 2.794015 13 H 4.333813 5.575497 6.344935 2.510698 3.002879 14 H 3.220076 5.465783 3.503635 4.071974 5.019693 15 H 3.108487 3.330568 5.273670 1.414067 2.227139 6 7 8 9 10 6 P 0.000000 7 H 1.410555 0.000000 8 C 1.906134 2.621095 0.000000 9 H 2.518481 3.060348 1.092311 0.000000 10 H 2.455930 2.684915 1.095012 1.775965 0.000000 11 C 2.806074 3.889854 1.544972 2.193691 2.182510 12 H 3.084344 4.344789 2.187004 2.497548 3.088729 13 H 3.791738 4.719193 2.192676 2.608935 2.488460 14 H 1.418037 2.219468 2.647890 2.744999 3.467287 15 H 3.882940 4.589478 3.282625 4.294813 3.064956 11 12 13 14 15 11 C 0.000000 12 H 1.094776 0.000000 13 H 1.092672 1.777539 0.000000 14 H 3.458481 3.306470 4.451528 0.000000 15 H 2.607190 3.479404 2.744687 5.094162 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547908 -0.031443 -0.151644 2 17 0 -1.902476 -1.758060 0.330235 3 17 0 -2.041359 1.664883 -0.163182 4 15 0 1.143447 -1.492146 -0.179271 5 1 0 1.182018 -2.482306 -1.187529 6 15 0 1.005676 1.552653 0.157931 7 1 0 0.772762 2.326715 1.313892 8 6 0 2.684921 0.723231 0.512253 9 1 0 3.514929 1.405422 0.315157 10 1 0 2.690275 0.465824 1.576566 11 6 0 2.787863 -0.554359 -0.350362 12 1 0 2.911669 -0.299112 -1.407743 13 1 0 3.630315 -1.176759 -0.039194 14 1 0 1.288046 2.523934 -0.835904 15 1 0 1.323032 -2.220143 1.019626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2405392 0.8306109 0.5199670 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9659904249 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000084 0.000046 0.000062 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95718448 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001453245 0.001430884 0.002434592 2 17 -0.000114165 -0.000113554 -0.000092550 3 17 -0.000773360 -0.000637174 -0.001248150 4 15 -0.000688105 -0.000694312 -0.001206274 5 1 0.000071950 0.000087536 -0.000021380 6 15 -0.000011341 -0.000061942 -0.000069092 7 1 -0.000018736 -0.000030677 0.000123802 8 6 -0.000046451 -0.000045656 -0.000003783 9 1 0.000001931 -0.000078962 -0.000059805 10 1 0.000060312 -0.000020646 -0.000015360 11 6 -0.000040197 -0.000012958 0.000046771 12 1 -0.000072329 0.000063021 0.000030438 13 1 -0.000028955 -0.000009656 -0.000028220 14 1 0.000251223 0.000003959 0.000059840 15 1 -0.000045023 0.000120136 0.000049170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002434592 RMS 0.000582182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 50 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 16 17 18 20 19 22 23 24 27 26 29 28 30 31 32 34 35 36 38 37 39 41 40 43 42 44 45 46 47 48 49 50 DE= -1.49D-07 DEPred=-1.37D-06 R= 1.09D-01 Trust test= 1.09D-01 RLast= 4.59D-02 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 0 1 1 0 ITU= 0 -1 0 -1 0 0 1 0 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 Eigenvalues --- 0.00121 0.00181 0.00330 0.00893 0.02159 Eigenvalues --- 0.02866 0.03099 0.03562 0.03934 0.04227 Eigenvalues --- 0.04679 0.05313 0.05485 0.05803 0.06971 Eigenvalues --- 0.07713 0.07952 0.08223 0.08411 0.12020 Eigenvalues --- 0.14265 0.15093 0.18147 0.19790 0.25799 Eigenvalues --- 0.29032 0.36248 0.47086 0.51312 0.53718 Eigenvalues --- 0.59543 0.62256 0.70723 0.84322 0.88884 Eigenvalues --- 1.00094 1.03087 1.06319 26.84776 RFO step: Lambda=-1.44487436D-06 EMin= 1.20867592D-03 Quartic linear search produced a step of -0.48958. TrRot= -0.000623 0.000016 -0.000395 -0.505294 -0.000450 0.505551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.03763 0.00145 -0.00149 0.00049 -0.00137 -2.03900 Y1 0.83938 0.00143 -0.00231 0.00029 -0.00278 0.83660 Z1 -1.18249 0.00243 -0.00265 0.00136 -0.00267 -1.18516 X2 -5.34547 -0.00011 0.00083 -0.00486 -0.00557 -5.35104 Y2 2.97226 -0.00011 0.00032 -0.00132 -0.00227 2.96999 Z2 0.41022 -0.00009 -0.00135 -0.00533 -0.00983 0.40039 X3 -0.48702 -0.00077 -0.00280 0.00156 -0.00128 -0.48831 Y3 3.74703 -0.00064 -0.00445 -0.00050 -0.00591 3.74112 Z3 -3.89954 -0.00125 -0.00543 0.00075 -0.00608 -3.90562 X4 -3.10667 -0.00069 0.00062 0.00138 0.00144 -3.10523 Y4 -2.35580 -0.00069 0.00002 0.00161 0.00115 -2.35466 Z4 1.36423 -0.00121 0.00083 0.00276 0.00249 1.36672 X5 -5.40744 0.00007 -0.00204 0.00065 -0.00145 -5.40889 Y5 -3.64523 0.00009 0.00230 0.00277 0.00390 -3.64133 Z5 0.93930 -0.00002 0.00940 0.00561 0.01328 0.95258 X6 1.80763 -0.00001 0.00023 0.00042 0.00079 1.80842 Y6 -0.92349 -0.00006 0.00035 0.00130 0.00184 -0.92165 Z6 -1.35213 -0.00007 0.00084 0.00120 0.00256 -1.34957 X7 3.74422 -0.00002 -0.00338 -0.00049 -0.00445 3.73976 Y7 0.75416 -0.00003 0.00261 0.00053 0.00398 0.75814 Z7 -0.61703 0.00012 0.00592 0.00500 0.01183 -0.60520 X8 2.01189 -0.00005 -0.00116 0.00072 -0.00058 2.01132 Y8 -3.55885 -0.00005 -0.00069 -0.00307 -0.00299 -3.56184 Z8 1.09493 0.00000 0.00026 -0.00331 -0.00188 1.09304 X9 3.52845 0.00000 -0.00021 -0.00231 -0.00214 3.52632 Y9 -4.88530 -0.00008 -0.00012 -0.00479 -0.00385 -4.88914 Z9 0.64617 -0.00006 0.00154 -0.00851 -0.00491 0.64126 X10 2.44085 0.00006 -0.00349 0.00577 0.00119 2.44205 Y10 -2.65580 -0.00002 -0.00119 -0.00683 -0.00674 -2.66255 Z10 2.90667 -0.00002 0.00111 -0.00272 -0.00046 2.90620 X11 -0.57748 -0.00004 -0.00117 -0.00083 -0.00185 -0.57932 Y11 -4.90202 -0.00001 -0.00101 0.00020 -0.00068 -4.90270 Z11 1.21717 0.00005 -0.00296 0.00031 -0.00220 1.21496 X12 -0.91031 -0.00007 -0.00091 -0.00428 -0.00408 -0.91438 Y12 -6.00847 0.00006 0.00233 0.00009 0.00209 -6.00638 Z12 -0.49894 0.00003 -0.00506 0.00127 -0.00324 -0.50219 X13 -0.69337 -0.00003 -0.00191 0.00017 -0.00191 -0.69527 Y13 -6.16108 -0.00001 -0.00383 0.00090 -0.00247 -6.16355 Z13 2.84963 -0.00003 -0.00536 0.00071 -0.00398 2.84565 X14 2.75740 0.00025 0.00715 0.00084 0.00930 2.76670 Y14 -2.01703 0.00000 0.00311 0.00683 0.00988 -2.00715 Z14 -3.60666 0.00006 0.00230 -0.00048 0.00295 -3.60371 X15 -3.18075 -0.00005 0.00974 0.00395 0.01196 -3.16879 Y15 -1.74863 0.00012 0.00258 0.00222 0.00486 -1.74377 Z15 3.96548 0.00005 0.00063 0.00279 0.00216 3.96764 Item Value Threshold Converged? Maximum Force 0.002435 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.013279 0.001800 NO RMS Displacement 0.005046 0.001200 NO Predicted change in Energy=-8.519564D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.078995 0.442709 -0.627160 2 17 0 -2.831650 1.571651 0.211877 3 17 0 -0.258401 1.979715 -2.066766 4 15 0 -1.643216 -1.246030 0.723239 5 1 0 -2.862259 -1.926911 0.504082 6 15 0 0.956973 -0.487717 -0.714163 7 1 0 1.978998 0.401190 -0.320257 8 6 0 1.064343 -1.884844 0.578414 9 1 0 1.866046 -2.587222 0.339340 10 1 0 1.292275 -1.408959 1.537896 11 6 0 -0.306565 -2.594396 0.642930 12 1 0 -0.483871 -3.178442 -0.265747 13 1 0 -0.367923 -3.261612 1.505852 14 1 0 1.464073 -1.062138 -1.906999 15 1 0 -1.676850 -0.922764 2.099584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247285 0.000000 3 Cl 2.260138 3.461262 0.000000 4 P 2.234673 3.100515 4.484113 0.000000 5 H 3.174089 3.510877 5.352669 1.413398 0.000000 6 P 2.240185 4.410466 3.065108 3.066293 4.259335 7 H 3.073635 4.979506 3.247767 4.113716 5.434828 8 C 3.385972 5.221155 4.866358 2.785666 3.927530 9 H 4.334498 6.275413 5.582072 3.776386 4.777030 10 H 3.706624 5.258243 5.184717 3.050790 4.312447 11 C 3.381387 4.890582 5.316696 1.900309 2.645068 12 H 3.687482 5.320110 5.468188 2.460973 2.795656 13 H 4.333285 5.577163 6.344060 2.510264 3.001113 14 H 3.220209 5.466233 3.499330 4.075195 5.027752 15 H 3.107584 3.334532 5.272082 1.414198 2.226911 6 7 8 9 10 6 P 0.000000 7 H 1.410621 0.000000 8 C 1.906370 2.621098 0.000000 9 H 2.518770 3.062423 1.092345 0.000000 10 H 2.456193 2.683460 1.095001 1.775965 0.000000 11 C 2.806479 3.889095 1.544996 2.193731 2.182319 12 H 3.084981 4.345395 2.187000 2.497555 3.088510 13 H 3.791874 4.717926 2.192490 2.608863 2.487892 14 H 1.417733 2.219060 2.648378 2.744723 3.466569 15 H 3.878590 4.579706 3.279283 4.291968 3.060651 11 12 13 14 15 11 C 0.000000 12 H 1.094642 0.000000 13 H 1.092510 1.777336 0.000000 14 H 3.461952 3.311637 4.454374 0.000000 15 H 2.606506 3.479378 2.745181 5.092890 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547668 -0.031383 -0.151401 2 17 0 -1.904801 -1.757003 0.328927 3 17 0 -2.039562 1.666357 -0.163797 4 15 0 1.142736 -1.492769 -0.176930 5 1 0 1.179762 -2.487360 -1.180479 6 15 0 1.006287 1.551942 0.159626 7 1 0 0.774751 2.321669 1.318834 8 6 0 2.686700 0.722157 0.508791 9 1 0 3.516288 1.404041 0.308701 10 1 0 2.695550 0.465109 1.573157 11 6 0 2.786663 -0.555997 -0.353383 12 1 0 2.907401 -0.301557 -1.411174 13 1 0 3.629694 -1.178346 -0.044259 14 1 0 1.286045 2.527086 -0.830726 15 1 0 1.323862 -2.215499 1.025073 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2406229 0.8306055 0.5199163 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9679863234 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000045 0.000335 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95718672 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001337850 0.001510309 0.002414737 2 17 -0.000020052 -0.000185776 -0.000104629 3 17 -0.000757648 -0.000620768 -0.001241299 4 15 -0.000669841 -0.000558483 -0.001119463 5 1 -0.000008264 0.000030138 -0.000067861 6 15 -0.000006426 -0.000044191 0.000034685 7 1 -0.000026065 -0.000044367 0.000117178 8 6 -0.000031591 -0.000024275 -0.000008206 9 1 -0.000019913 -0.000056518 -0.000059073 10 1 0.000077837 -0.000013004 -0.000014351 11 6 0.000027019 0.000014918 0.000038449 12 1 -0.000077151 0.000012446 -0.000041786 13 1 -0.000032551 -0.000079287 0.000058709 14 1 0.000258501 -0.000052849 -0.000025649 15 1 -0.000051707 0.000111708 0.000018560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002414737 RMS 0.000569773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 51 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 16 17 18 20 19 22 23 24 27 26 29 28 30 31 32 34 35 36 38 37 39 41 40 43 42 44 45 46 47 48 49 50 51 DE= -2.24D-06 DEPred=-8.52D-07 R= 2.63D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 8.4090D-02 1.0155D-01 Trust test= 2.63D+00 RLast= 3.39D-02 DXMaxT set to 8.41D-02 ITU= 1 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 0 1 1 ITU= 0 0 -1 0 -1 0 0 1 0 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 Eigenvalues --- 0.00126 0.00213 0.00363 0.00823 0.02138 Eigenvalues --- 0.02875 0.03098 0.03546 0.03931 0.04225 Eigenvalues --- 0.04677 0.05310 0.05484 0.05804 0.06969 Eigenvalues --- 0.07713 0.07922 0.08223 0.08403 0.12021 Eigenvalues --- 0.14259 0.15093 0.18148 0.19790 0.25799 Eigenvalues --- 0.29040 0.36246 0.47106 0.51289 0.53716 Eigenvalues --- 0.59544 0.62188 0.70718 0.84320 0.88871 Eigenvalues --- 1.00097 1.03089 1.06317 26.81831 RFO step: Lambda=-1.41626499D-06 EMin= 1.25552531D-03 Quartic linear search produced a step of 0.05182. TrRot= 0.000356 0.000213 0.000459 -0.089006 -0.000093 0.088889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.03900 0.00134 -0.00007 -0.00038 0.00011 -2.03889 Y1 0.83660 0.00151 -0.00014 0.00087 0.00117 0.83777 Z1 -1.18516 0.00241 -0.00014 0.00199 0.00212 -1.18305 X2 -5.35104 -0.00002 -0.00029 -0.00082 -0.00044 -5.35148 Y2 2.96999 -0.00019 -0.00012 0.00177 0.00250 2.97249 Z2 0.40039 -0.00010 -0.00051 -0.00133 -0.00190 0.39849 X3 -0.48831 -0.00076 -0.00007 0.00230 0.00339 -0.48492 Y3 3.74112 -0.00062 -0.00031 -0.00180 -0.00186 3.73925 Z3 -3.90562 -0.00124 -0.00031 0.00017 0.00024 -3.90538 X4 -3.10523 -0.00067 0.00007 -0.00015 -0.00013 -3.10535 Y4 -2.35466 -0.00056 0.00006 -0.00085 -0.00020 -2.35486 Z4 1.36672 -0.00112 0.00013 0.00074 0.00106 1.36778 X5 -5.40889 -0.00001 -0.00008 0.00067 0.00043 -5.40846 Y5 -3.64133 0.00003 0.00020 -0.00221 -0.00115 -3.64248 Z5 0.95258 -0.00007 0.00069 -0.00127 -0.00059 0.95198 X6 1.80842 -0.00001 0.00004 -0.00118 -0.00077 1.80765 Y6 -0.92165 -0.00004 0.00010 0.00034 0.00042 -0.92123 Z6 -1.34957 0.00003 0.00013 0.00010 0.00087 -1.34871 X7 3.73976 -0.00003 -0.00023 0.00134 0.00161 3.74138 Y7 0.75814 -0.00004 0.00021 -0.00055 -0.00058 0.75756 Z7 -0.60520 0.00012 0.00061 -0.00450 -0.00309 -0.60829 X8 2.01132 -0.00003 -0.00003 0.00045 0.00026 2.01157 Y8 -3.56184 -0.00002 -0.00016 0.00124 0.00107 -3.56077 Z8 1.09304 -0.00001 -0.00010 0.00049 0.00107 1.09411 X9 3.52632 -0.00002 -0.00011 0.00167 0.00128 3.52759 Y9 -4.88914 -0.00006 -0.00020 0.00225 0.00186 -4.88728 Z9 0.64126 -0.00006 -0.00025 0.00130 0.00188 0.64314 X10 2.44205 0.00008 0.00006 -0.00099 -0.00115 2.44090 Y10 -2.66255 -0.00001 -0.00035 0.00183 0.00143 -2.66112 Z10 2.90620 -0.00001 -0.00002 0.00069 0.00137 2.90758 X11 -0.57932 0.00003 -0.00010 0.00106 0.00063 -0.57870 Y11 -4.90270 0.00001 -0.00004 -0.00007 0.00019 -4.90251 Z11 1.21496 0.00004 -0.00011 -0.00097 -0.00064 1.21432 X12 -0.91438 -0.00008 -0.00021 0.00182 0.00130 -0.91308 Y12 -6.00638 0.00001 0.00011 0.00127 0.00169 -6.00469 Z12 -0.50219 -0.00004 -0.00017 -0.00212 -0.00186 -0.50405 X13 -0.69527 -0.00003 -0.00010 0.00128 0.00055 -0.69473 Y13 -6.16355 -0.00008 -0.00013 -0.00164 -0.00145 -6.16501 Z13 2.84565 0.00006 -0.00021 -0.00208 -0.00184 2.84381 X14 2.76670 0.00026 0.00048 -0.00697 -0.00604 2.76066 Y14 -2.00715 -0.00005 0.00051 -0.00214 -0.00177 -2.00892 Z14 -3.60371 -0.00003 0.00015 -0.00142 -0.00053 -3.60424 X15 -3.16879 -0.00005 0.00062 -0.00144 -0.00104 -3.16982 Y15 -1.74377 0.00011 0.00025 -0.00417 -0.00330 -1.74707 Z15 3.96764 0.00002 0.00011 0.00156 0.00185 3.96949 Item Value Threshold Converged? Maximum Force 0.002415 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.006038 0.001800 NO RMS Displacement 0.001726 0.001200 NO Predicted change in Energy=-8.436267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.078935 0.443327 -0.626041 2 17 0 -2.831883 1.572973 0.210872 3 17 0 -0.256608 1.978728 -2.066640 4 15 0 -1.643283 -1.246139 0.723797 5 1 0 -2.862032 -1.927519 0.503768 6 15 0 0.956568 -0.487494 -0.713704 7 1 0 1.979852 0.400883 -0.321892 8 6 0 1.064479 -1.884280 0.578980 9 1 0 1.866723 -2.586240 0.340334 10 1 0 1.291666 -1.408202 1.538623 11 6 0 -0.306234 -2.594297 0.642593 12 1 0 -0.483183 -3.177547 -0.266732 13 1 0 -0.367633 -3.262381 1.504881 14 1 0 1.460877 -1.063076 -1.907282 15 1 0 -1.677399 -0.924508 2.100564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247076 0.000000 3 Cl 2.260311 3.461754 0.000000 4 P 2.234915 3.102137 4.484325 0.000000 5 H 3.174400 3.512854 5.352943 1.413521 0.000000 6 P 2.239952 4.410525 3.063410 3.066134 4.258828 7 H 3.074164 4.981007 3.245843 4.115004 5.435716 8 C 3.385861 5.222044 4.864916 2.785709 3.927469 9 H 4.334634 6.276361 5.580411 3.776646 4.777210 10 H 3.705897 5.258705 5.183277 3.050267 4.312055 11 C 3.381369 4.891976 5.315540 1.900480 2.644989 12 H 3.687105 5.320896 5.466093 2.461162 2.795561 13 H 4.333480 5.579214 6.343289 2.510499 3.001017 14 H 3.218924 5.464716 3.496816 4.073316 5.024735 15 H 3.108618 3.337840 5.273805 1.414248 2.226914 6 7 8 9 10 6 P 0.000000 7 H 1.410617 0.000000 8 C 1.906224 2.621345 0.000000 9 H 2.518752 3.061738 1.092380 0.000000 10 H 2.456210 2.684753 1.095070 1.776052 0.000000 11 C 2.805857 3.889412 1.545000 2.193893 2.182425 12 H 3.083675 4.344507 2.187013 2.498045 3.088685 13 H 3.791521 4.718823 2.192579 2.608771 2.488452 14 H 1.417833 2.219452 2.648208 2.745271 3.467276 15 H 3.879288 4.582624 3.279372 4.291918 3.060243 11 12 13 14 15 11 C 0.000000 12 H 1.094697 0.000000 13 H 1.092542 1.777403 0.000000 14 H 3.459650 3.307833 4.452331 0.000000 15 H 2.606525 3.479429 2.745173 5.092230 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547753 -0.031849 -0.150655 2 17 0 -1.906532 -1.756271 0.328343 3 17 0 -2.037768 1.667763 -0.164111 4 15 0 1.142882 -1.493325 -0.176815 5 1 0 1.180100 -2.487367 -1.181074 6 15 0 1.006280 1.551254 0.159427 7 1 0 0.774989 2.323192 1.317207 8 6 0 2.686544 0.721767 0.509221 9 1 0 3.516210 1.403830 0.309872 10 1 0 2.694914 0.464136 1.573521 11 6 0 2.786586 -0.555892 -0.353684 12 1 0 2.906638 -0.300782 -1.411450 13 1 0 3.630046 -1.178129 -0.045396 14 1 0 1.285852 2.524201 -0.833277 15 1 0 1.325231 -2.216856 1.024580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2405200 0.8306624 0.5199045 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9687076021 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000041 0.000184 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95718801 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001358280 0.001492297 0.002409083 2 17 -0.000032110 -0.000194704 -0.000073233 3 17 -0.000796319 -0.000600079 -0.001251219 4 15 -0.000690395 -0.000605293 -0.001142415 5 1 0.000024863 0.000064865 -0.000066129 6 15 0.000049037 -0.000063888 -0.000002882 7 1 -0.000035822 -0.000051839 0.000114979 8 6 -0.000020465 -0.000030079 0.000011308 9 1 -0.000045478 -0.000051875 -0.000056652 10 1 0.000069070 -0.000031066 -0.000051207 11 6 0.000020364 0.000001663 0.000049735 12 1 -0.000077837 0.000031008 -0.000011932 13 1 -0.000039516 -0.000059901 0.000043793 14 1 0.000269695 -0.000035146 0.000023723 15 1 -0.000053366 0.000134039 0.000003047 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409083 RMS 0.000573312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 52 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 16 17 18 20 19 22 23 24 27 26 29 28 30 31 32 34 35 36 38 37 39 41 40 43 42 44 45 46 47 48 49 50 51 52 DE= -1.28D-06 DEPred=-8.44D-07 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 1.4142D-01 3.4734D-02 Trust test= 1.52D+00 RLast= 1.16D-02 DXMaxT set to 8.41D-02 ITU= 1 1 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 0 1 ITU= 1 0 0 -1 0 -1 0 0 1 0 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 Eigenvalues --- 0.00120 0.00206 0.00358 0.00716 0.02123 Eigenvalues --- 0.02876 0.03095 0.03533 0.03927 0.04224 Eigenvalues --- 0.04675 0.05308 0.05482 0.05803 0.06969 Eigenvalues --- 0.07717 0.07913 0.08220 0.08399 0.12022 Eigenvalues --- 0.14253 0.15092 0.18146 0.19786 0.25801 Eigenvalues --- 0.29037 0.36242 0.47132 0.51281 0.53716 Eigenvalues --- 0.59542 0.62177 0.70712 0.84320 0.88860 Eigenvalues --- 1.00100 1.03089 1.06315 26.79326 RFO step: Lambda=-2.27417195D-06 EMin= 1.19710997D-03 Quartic linear search produced a step of 0.44475. TrRot= -0.001046 -0.000391 -0.001550 -1.078166 -0.000538 1.078494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.03889 0.00136 0.00005 -0.00012 -0.00109 -2.03998 Y1 0.83777 0.00149 0.00052 -0.00097 -0.00207 0.83569 Z1 -1.18305 0.00241 0.00094 -0.00062 -0.00215 -1.18519 X2 -5.35148 -0.00003 -0.00020 -0.00306 -0.00538 -5.35686 Y2 2.97249 -0.00019 0.00111 -0.00124 -0.00209 2.97040 Z2 0.39849 -0.00007 -0.00084 -0.00438 -0.00955 0.38894 X3 -0.48492 -0.00080 0.00151 -0.00091 -0.00068 -0.48560 Y3 3.73925 -0.00060 -0.00083 -0.00107 -0.00431 3.73495 Z3 -3.90538 -0.00125 0.00011 -0.00119 -0.00453 -3.90991 X4 -3.10535 -0.00069 -0.00006 0.00160 0.00092 -3.10444 Y4 -2.35486 -0.00061 -0.00009 0.00227 0.00142 -2.35344 Z4 1.36778 -0.00114 0.00047 0.00298 0.00222 1.37000 X5 -5.40846 0.00002 0.00019 -0.00055 -0.00046 -5.40891 Y5 -3.64248 0.00006 -0.00051 0.00472 0.00250 -3.63998 Z5 0.95198 -0.00007 -0.00026 0.00982 0.00836 0.96034 X6 1.80765 0.00005 -0.00034 0.00141 0.00067 1.80832 Y6 -0.92123 -0.00006 0.00019 0.00227 0.00202 -0.91921 Z6 -1.34871 0.00000 0.00039 0.00265 0.00238 -1.34633 X7 3.74138 -0.00004 0.00072 -0.00388 -0.00430 3.73708 Y7 0.75756 -0.00005 -0.00026 0.00347 0.00376 0.76132 Z7 -0.60829 0.00011 -0.00137 0.01405 0.01171 -0.59658 X8 2.01157 -0.00002 0.00012 0.00025 0.00021 2.01178 Y8 -3.56077 -0.00003 0.00047 -0.00476 -0.00350 -3.56427 Z8 1.09411 0.00001 0.00048 -0.00403 -0.00290 1.09122 X9 3.52759 -0.00005 0.00057 -0.00386 -0.00290 3.52470 Y9 -4.88728 -0.00005 0.00083 -0.00709 -0.00520 -4.89248 Z9 0.64314 -0.00006 0.00083 -0.01117 -0.00866 0.63447 X10 2.44090 0.00007 -0.00051 0.00685 0.00543 2.44632 Y10 -2.66112 -0.00003 0.00064 -0.01054 -0.00811 -2.66923 Z10 2.90758 -0.00005 0.00061 -0.00284 -0.00189 2.90569 X11 -0.57870 0.00002 0.00028 -0.00196 -0.00143 -0.58013 Y11 -4.90251 0.00000 0.00008 -0.00025 -0.00017 -4.90268 Z11 1.21432 0.00005 -0.00028 -0.00027 0.00008 1.21440 X12 -0.91308 -0.00008 0.00058 -0.00628 -0.00466 -0.91774 Y12 -6.00469 0.00003 0.00075 0.00002 -0.00016 -6.00485 Z12 -0.50405 -0.00001 -0.00083 0.00063 0.00087 -0.50318 X13 -0.69473 -0.00004 0.00024 -0.00135 -0.00086 -0.69558 Y13 -6.16501 -0.00006 -0.00065 0.00031 0.00040 -6.16461 Z13 2.84381 0.00004 -0.00082 0.00000 0.00038 2.84420 X14 2.76066 0.00027 -0.00269 0.01051 0.00835 2.76901 Y14 -2.00892 -0.00004 -0.00079 0.01292 0.01094 -1.99799 Z14 -3.60424 0.00002 -0.00024 0.00201 0.00187 -3.60237 X15 -3.16982 -0.00005 -0.00046 0.00812 0.00617 -3.16365 Y15 -1.74707 0.00013 -0.00147 0.00557 0.00456 -1.74250 Z15 3.96949 0.00000 0.00082 0.00251 0.00181 3.97130 Item Value Threshold Converged? Maximum Force 0.002409 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.011713 0.001800 NO RMS Displacement 0.004591 0.001200 NO Predicted change in Energy=-2.600193D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.079512 0.442230 -0.627177 2 17 0 -2.834728 1.571867 0.205818 3 17 0 -0.256967 1.976449 -2.069038 4 15 0 -1.642797 -1.245389 0.724972 5 1 0 -2.862274 -1.926197 0.508190 6 15 0 0.956923 -0.486423 -0.712445 7 1 0 1.977576 0.402874 -0.315694 8 6 0 1.064590 -1.886132 0.577447 9 1 0 1.865190 -2.588989 0.335749 10 1 0 1.294537 -1.412493 1.537623 11 6 0 -0.306989 -2.594387 0.642633 12 1 0 -0.485646 -3.177631 -0.266274 13 1 0 -0.368087 -3.262170 1.505085 14 1 0 1.465295 -1.057289 -1.906290 15 1 0 -1.674132 -0.922093 2.101520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247386 0.000000 3 Cl 2.260392 3.461721 0.000000 4 P 2.234648 3.102765 4.484112 0.000000 5 H 3.174389 3.511216 5.353539 1.413372 0.000000 6 P 2.239807 4.410939 3.062615 3.066063 4.260184 7 H 3.073168 4.979638 3.247081 4.111795 5.433922 8 C 3.386674 5.224993 4.865175 2.786084 3.927680 9 H 4.334373 6.278442 5.579406 3.776602 4.776813 10 H 3.709780 5.266018 5.186530 3.052254 4.313085 11 C 3.380866 4.892642 5.314904 1.900252 2.644624 12 H 3.685962 5.319660 5.465052 2.460716 2.795397 13 H 4.333041 5.580352 6.342699 2.510153 2.999932 14 H 3.218808 5.464765 3.492311 4.076660 5.031160 15 H 3.108172 3.340734 5.272898 1.414349 2.226793 6 7 8 9 10 6 P 0.000000 7 H 1.410671 0.000000 8 C 1.906462 2.621219 0.000000 9 H 2.518818 3.064026 1.092422 0.000000 10 H 2.456501 2.682701 1.095056 1.776031 0.000000 11 C 2.806639 3.888599 1.545026 2.193756 2.182376 12 H 3.085883 4.346253 2.187023 2.497070 3.088496 13 H 3.791815 4.716982 2.192386 2.609223 2.487304 14 H 1.417602 2.219122 2.648866 2.744588 3.466390 15 H 3.876939 4.575307 3.279142 4.292236 3.061286 11 12 13 14 15 11 C 0.000000 12 H 1.094625 0.000000 13 H 1.092470 1.777267 0.000000 14 H 3.464198 3.315369 4.456486 0.000000 15 H 2.606530 3.479425 2.745442 5.092820 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547542 -0.031799 -0.150347 2 17 0 -1.908716 -1.755214 0.326930 3 17 0 -2.036221 1.669085 -0.164425 4 15 0 1.142099 -1.494052 -0.174546 5 1 0 1.178183 -2.490825 -1.175926 6 15 0 1.006787 1.550627 0.160659 7 1 0 0.776932 2.318470 1.321511 8 6 0 2.688540 0.721470 0.505340 9 1 0 3.517352 1.403262 0.301342 10 1 0 2.701285 0.465914 1.570082 11 6 0 2.785839 -0.557903 -0.355383 12 1 0 2.904339 -0.304948 -1.413766 13 1 0 3.629294 -1.180136 -0.047324 14 1 0 1.283134 2.527261 -0.828993 15 1 0 1.325018 -2.214447 1.028764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2406035 0.8306095 0.5198044 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9498644746 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 -0.000043 0.000309 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95718953 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001275836 0.001548535 0.002395769 2 17 0.000034591 -0.000246135 -0.000075625 3 17 -0.000784195 -0.000593721 -0.001242203 4 15 -0.000673885 -0.000530407 -0.001090835 5 1 -0.000020587 0.000036475 -0.000086282 6 15 0.000044581 -0.000055001 0.000067084 7 1 -0.000035892 -0.000064110 0.000104169 8 6 -0.000004083 -0.000013810 0.000008451 9 1 -0.000060591 -0.000027596 -0.000041115 10 1 0.000066753 -0.000022472 -0.000054320 11 6 0.000054038 0.000010606 0.000045958 12 1 -0.000077766 0.000012579 -0.000054438 13 1 -0.000040664 -0.000099490 0.000080353 14 1 0.000275145 -0.000080913 -0.000033731 15 1 -0.000053283 0.000125460 -0.000023235 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395769 RMS 0.000566724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 53 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 15 16 17 18 20 19 22 23 24 27 26 29 28 30 31 32 34 35 36 38 37 39 41 40 43 42 44 45 46 47 48 49 50 51 52 53 DE= -1.52D-06 DEPred=-2.60D-07 R= 5.85D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 1.4142D-01 9.2402D-02 Trust test= 5.85D+00 RLast= 3.08D-02 DXMaxT set to 9.24D-02 ITU= 1 1 1 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 0 ITU= 1 1 0 0 -1 0 -1 0 0 1 0 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 Eigenvalues --- 0.00134 0.00207 0.00360 0.00750 0.02089 Eigenvalues --- 0.02850 0.03095 0.03524 0.03923 0.04224 Eigenvalues --- 0.04671 0.05304 0.05481 0.05802 0.06964 Eigenvalues --- 0.07715 0.07904 0.08219 0.08395 0.12023 Eigenvalues --- 0.14248 0.15089 0.18145 0.19782 0.25804 Eigenvalues --- 0.29037 0.36234 0.47095 0.51278 0.53716 Eigenvalues --- 0.59540 0.62189 0.70710 0.84318 0.88846 Eigenvalues --- 1.00102 1.03089 1.06313 26.76479 RFO step: Lambda=-1.23614550D-06 EMin= 1.34312169D-03 Quartic linear search produced a step of -0.00328. TrRot= 0.000020 0.000189 0.000164 -0.514313 -0.000195 0.514332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.03998 0.00128 0.00000 -0.00004 0.00016 -2.03982 Y1 0.83569 0.00155 0.00001 0.00078 0.00082 0.83652 Z1 -1.18519 0.00240 0.00001 0.00168 0.00143 -1.18377 X2 -5.35686 0.00003 0.00002 -0.00191 -0.00199 -5.35885 Y2 2.97040 -0.00025 0.00001 0.00027 0.00041 2.97080 Z2 0.38894 -0.00008 0.00003 -0.00278 -0.00377 0.38517 X3 -0.48560 -0.00078 0.00000 0.00171 0.00233 -0.48327 Y3 3.73495 -0.00059 0.00001 -0.00107 -0.00125 3.73369 Z3 -3.90991 -0.00124 0.00001 0.00031 0.00005 -3.90987 X4 -3.10444 -0.00067 0.00000 0.00022 0.00005 -3.10438 Y4 -2.35344 -0.00053 0.00000 0.00037 0.00062 -2.35282 Z4 1.37000 -0.00109 -0.00001 0.00169 0.00154 1.37154 X5 -5.40891 -0.00002 0.00000 0.00099 0.00092 -5.40800 Y5 -3.63998 0.00004 -0.00001 -0.00064 -0.00047 -3.64045 Z5 0.96034 -0.00009 -0.00003 -0.00075 -0.00119 0.95915 X6 1.80832 0.00004 0.00000 -0.00053 -0.00027 1.80806 Y6 -0.91921 -0.00006 -0.00001 0.00065 0.00074 -0.91847 Z6 -1.34633 0.00007 -0.00001 0.00052 0.00107 -1.34526 X7 3.73708 -0.00004 0.00001 0.00054 0.00066 3.73774 Y7 0.76132 -0.00006 -0.00001 -0.00021 -0.00002 0.76130 Z7 -0.59658 0.00010 -0.00004 -0.00047 0.00022 -0.59636 X8 2.01178 0.00000 0.00000 0.00081 0.00071 2.01249 Y8 -3.56427 -0.00001 0.00001 -0.00063 -0.00029 -3.56456 Z8 1.09122 0.00001 0.00001 -0.00121 -0.00035 1.09087 X9 3.52470 -0.00006 0.00001 -0.00020 -0.00019 3.52451 Y9 -4.89248 -0.00003 0.00002 -0.00091 -0.00058 -4.89306 Z9 0.63447 -0.00004 0.00003 -0.00363 -0.00237 0.63210 X10 2.44632 0.00007 -0.00002 0.00308 0.00264 2.44896 Y10 -2.66923 -0.00002 0.00003 -0.00207 -0.00153 -2.67076 Z10 2.90569 -0.00005 0.00001 -0.00105 -0.00021 2.90548 X11 -0.58013 0.00005 0.00000 0.00046 0.00037 -0.57975 Y11 -4.90268 0.00001 0.00000 0.00020 0.00049 -4.90219 Z11 1.21440 0.00005 0.00000 0.00025 0.00078 1.21518 X12 -0.91774 -0.00008 0.00002 -0.00086 -0.00063 -0.91837 Y12 -6.00485 0.00001 0.00000 0.00064 0.00076 -6.00409 Z12 -0.50318 -0.00005 0.00000 0.00011 0.00069 -0.50249 X13 -0.69558 -0.00004 0.00000 0.00111 0.00076 -0.69482 Y13 -6.16461 -0.00010 0.00000 -0.00026 0.00018 -6.16443 Z13 2.84420 0.00008 0.00000 0.00007 0.00070 2.84490 X14 2.76901 0.00028 -0.00003 -0.00368 -0.00304 2.76597 Y14 -1.99799 -0.00008 -0.00004 0.00156 0.00142 -1.99656 Z14 -3.60237 -0.00003 -0.00001 -0.00131 -0.00049 -3.60286 X15 -3.16365 -0.00005 -0.00002 -0.00185 -0.00249 -3.16614 Y15 -1.74250 0.00013 -0.00001 -0.00181 -0.00131 -1.74381 Z15 3.97130 -0.00002 -0.00001 0.00211 0.00190 3.97319 Item Value Threshold Converged? Maximum Force 0.002396 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.003775 0.001800 NO RMS Displacement 0.001318 0.001200 NO Predicted change in Energy=-7.964570D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.079425 0.442665 -0.626422 2 17 0 -2.835782 1.572082 0.203821 3 17 0 -0.255736 1.975786 -2.069013 4 15 0 -1.642769 -1.245058 0.725790 5 1 0 -2.861788 -1.926444 0.507563 6 15 0 0.956782 -0.486032 -0.711879 7 1 0 1.977926 0.402864 -0.315579 8 6 0 1.064965 -1.886283 0.577262 9 1 0 1.865091 -2.589296 0.334495 10 1 0 1.295933 -1.413305 1.537514 11 6 0 -0.306793 -2.594127 0.643046 12 1 0 -0.485980 -3.177226 -0.265908 13 1 0 -0.367684 -3.262073 1.505458 14 1 0 1.463688 -1.056536 -1.906550 15 1 0 -1.675451 -0.922786 2.102523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.247148 0.000000 3 Cl 2.260529 3.461992 0.000000 4 P 2.234780 3.103548 4.484264 0.000000 5 H 3.174180 3.511784 5.353284 1.413477 0.000000 6 P 2.239625 4.411109 3.061464 3.066052 4.259495 7 H 3.073371 4.980827 3.246208 4.112120 5.433790 8 C 3.386926 5.226431 4.864422 2.786585 3.927577 9 H 4.334320 6.279519 5.578059 3.776926 4.776266 10 H 3.710738 5.268999 5.186584 3.053388 4.314019 11 C 3.380919 4.893465 5.314318 1.900438 2.644268 12 H 3.685887 5.319600 5.464223 2.460671 2.794132 13 H 4.333194 5.581651 6.342282 2.510393 3.000042 14 H 3.217725 5.463400 3.489669 4.076129 5.029356 15 H 3.109155 3.343023 5.274375 1.414327 2.226796 6 7 8 9 10 6 P 0.000000 7 H 1.410648 0.000000 8 C 1.906382 2.621232 0.000000 9 H 2.518659 3.064042 1.092413 0.000000 10 H 2.456548 2.682823 1.095052 1.775994 0.000000 11 C 2.806511 3.888555 1.545021 2.193697 2.182463 12 H 3.085932 4.346303 2.186985 2.496735 3.088522 13 H 3.791727 4.716972 2.192448 2.609419 2.487286 14 H 1.417628 2.219342 2.648921 2.744588 3.466555 15 H 3.878178 4.577306 3.280949 4.294022 3.064143 11 12 13 14 15 11 C 0.000000 12 H 1.094674 0.000000 13 H 1.092526 1.777338 0.000000 14 H 3.463991 3.315153 4.456469 0.000000 15 H 2.607044 3.479484 2.745725 5.093599 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547594 -0.032034 -0.149546 2 17 0 -1.910184 -1.754543 0.325835 3 17 0 -2.034828 1.670291 -0.164437 4 15 0 1.141857 -1.494707 -0.173706 5 1 0 1.177720 -2.490708 -1.176010 6 15 0 1.006980 1.550101 0.160408 7 1 0 0.777893 2.318912 1.320742 8 6 0 2.689059 0.721479 0.504339 9 1 0 3.517537 1.403221 0.298873 10 1 0 2.702970 0.466931 1.569304 11 6 0 2.785720 -0.558569 -0.355442 12 1 0 2.903696 -0.306334 -1.414107 13 1 0 3.629331 -1.180702 -0.047408 14 1 0 1.282136 2.525689 -0.830644 15 1 0 1.325318 -2.216159 1.028862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2405459 0.8306597 0.5197460 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9446465150 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000007 0.000190 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95719094 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001307604 0.001516153 0.002391730 2 17 0.000008709 -0.000229554 -0.000041749 3 17 -0.000808417 -0.000582316 -0.001246989 4 15 -0.000679730 -0.000590681 -0.001148165 5 1 0.000006685 0.000064694 -0.000072880 6 15 0.000059199 -0.000060815 0.000045270 7 1 -0.000031614 -0.000062403 0.000099205 8 6 -0.000013019 -0.000018919 0.000013262 9 1 -0.000055473 -0.000037460 -0.000037909 10 1 0.000057276 -0.000017576 -0.000056034 11 6 0.000027308 0.000000191 0.000053035 12 1 -0.000074864 0.000025742 -0.000027762 13 1 -0.000043959 -0.000073387 0.000050902 14 1 0.000287349 -0.000078253 -0.000007013 15 1 -0.000047055 0.000144586 -0.000014902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391730 RMS 0.000570375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 54 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 17 18 20 19 22 23 24 27 26 29 28 30 31 32 34 35 36 38 37 39 41 40 43 42 44 45 46 47 48 49 50 51 52 53 54 DE= -1.41D-06 DEPred=-7.96D-07 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 8.84D-03 DXNew= 1.5540D-01 2.6533D-02 Trust test= 1.77D+00 RLast= 8.84D-03 DXMaxT set to 9.24D-02 ITU= 1 1 1 1 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 ITU= 0 1 1 0 0 -1 0 -1 0 0 1 0 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 Eigenvalues --- 0.00120 0.00179 0.00345 0.00615 0.02051 Eigenvalues --- 0.02838 0.03089 0.03514 0.03918 0.04224 Eigenvalues --- 0.04668 0.05301 0.05479 0.05799 0.06962 Eigenvalues --- 0.07720 0.07905 0.08214 0.08391 0.12023 Eigenvalues --- 0.14244 0.15085 0.18140 0.19776 0.25806 Eigenvalues --- 0.29024 0.36229 0.47111 0.51273 0.53718 Eigenvalues --- 0.59532 0.62227 0.70704 0.84315 0.88830 Eigenvalues --- 1.00107 1.03088 1.06311 26.73929 RFO step: Lambda=-1.69763148D-06 EMin= 1.19818539D-03 Quartic linear search produced a step of 0.32335. TrRot= 0.000067 -0.000622 -0.001090 0.425564 0.000445 -0.425708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.03982 0.00131 0.00005 -0.00146 -0.00170 -2.04152 Y1 0.83652 0.00152 0.00027 -0.00173 -0.00201 0.83450 Z1 -1.18377 0.00239 0.00046 -0.00272 -0.00268 -1.18645 X2 -5.35885 0.00001 -0.00064 0.00552 0.00553 -5.35332 Y2 2.97080 -0.00023 0.00013 0.00211 0.00247 2.97327 Z2 0.38517 -0.00004 -0.00122 0.00500 0.00431 0.38947 X3 -0.48327 -0.00081 0.00075 -0.00307 -0.00330 -0.48657 Y3 3.73369 -0.00058 -0.00041 -0.00178 -0.00345 3.73024 Z3 -3.90987 -0.00125 0.00001 -0.00333 -0.00489 -3.91476 X4 -3.10438 -0.00068 0.00002 -0.00049 -0.00019 -3.10457 Y4 -2.35282 -0.00059 0.00020 -0.00120 -0.00092 -2.35374 Z4 1.37154 -0.00115 0.00050 -0.00175 -0.00065 1.37089 X5 -5.40800 0.00001 0.00030 -0.00249 -0.00226 -5.41025 Y5 -3.64045 0.00006 -0.00015 0.00058 0.00076 -3.63969 Z5 0.95915 -0.00007 -0.00038 0.00433 0.00572 0.96487 X6 1.80806 0.00006 -0.00009 0.00053 -0.00017 1.80789 Y6 -0.91847 -0.00006 0.00024 0.00056 -0.00034 -0.91880 Z6 -1.34526 0.00005 0.00035 0.00125 -0.00006 -1.34531 X7 3.73774 -0.00003 0.00021 -0.00302 -0.00287 3.73487 Y7 0.76130 -0.00006 -0.00001 0.00332 0.00205 0.76335 Z7 -0.59636 0.00010 0.00007 0.00515 0.00248 -0.59388 X8 2.01249 -0.00001 0.00023 -0.00164 -0.00142 2.01108 Y8 -3.56456 -0.00002 -0.00009 0.00140 0.00060 -3.56396 Z8 1.09087 0.00001 -0.00011 0.00265 0.00129 1.09216 X9 3.52451 -0.00006 -0.00006 0.00098 0.00054 3.52505 Y9 -4.89306 -0.00004 -0.00019 0.00305 0.00185 -4.89121 Z9 0.63210 -0.00004 -0.00077 0.00677 0.00438 0.63649 X10 2.44896 0.00006 0.00085 -0.00710 -0.00538 2.44358 Y10 -2.67076 -0.00002 -0.00050 0.00263 0.00170 -2.66906 Z10 2.90548 -0.00006 -0.00007 0.00328 0.00163 2.90711 X11 -0.57975 0.00003 0.00012 -0.00055 -0.00058 -0.58034 Y11 -4.90219 0.00000 0.00016 -0.00107 -0.00123 -4.90342 Z11 1.21518 0.00005 0.00025 -0.00307 -0.00277 1.21241 X12 -0.91837 -0.00007 -0.00020 0.00241 0.00120 -0.91717 Y12 -6.00409 0.00003 0.00025 0.00165 0.00132 -6.00277 Z12 -0.50249 -0.00003 0.00022 -0.00533 -0.00472 -0.50721 X13 -0.69482 -0.00004 0.00025 -0.00211 -0.00153 -0.69635 Y13 -6.16443 -0.00007 0.00006 -0.00372 -0.00366 -6.16809 Z13 2.84490 0.00005 0.00023 -0.00531 -0.00476 2.84015 X14 2.76597 0.00029 -0.00098 0.00778 0.00512 2.77109 Y14 -1.99656 -0.00008 0.00046 0.00110 -0.00012 -1.99668 Z14 -3.60286 -0.00001 -0.00016 0.00359 0.00158 -3.60127 X15 -3.16614 -0.00005 -0.00081 0.00638 0.00700 -3.15914 Y15 -1.74381 0.00014 -0.00042 0.00086 0.00100 -1.74281 Z15 3.97319 -0.00001 0.00061 -0.00199 -0.00087 3.97233 Item Value Threshold Converged? Maximum Force 0.002392 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.007004 0.001800 NO RMS Displacement 0.002939 0.001200 NO Predicted change in Energy=-1.228365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.080326 0.441600 -0.627840 2 17 0 -2.832857 1.573388 0.206101 3 17 0 -0.257480 1.973958 -2.071603 4 15 0 -1.642869 -1.245548 0.725446 5 1 0 -2.862984 -1.926042 0.510588 6 15 0 0.956694 -0.486210 -0.711909 7 1 0 1.976408 0.403947 -0.314268 8 6 0 1.064216 -1.885965 0.577946 9 1 0 1.865376 -2.588316 0.336815 10 1 0 1.293086 -1.412408 1.538375 11 6 0 -0.307101 -2.594777 0.641582 12 1 0 -0.485345 -3.176529 -0.268405 13 1 0 -0.368495 -3.264012 1.502940 14 1 0 1.466399 -1.056600 -1.905711 15 1 0 -1.671745 -0.922257 2.102065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246724 0.000000 3 Cl 2.260453 3.461352 0.000000 4 P 2.234794 3.103576 4.484194 0.000000 5 H 3.174841 3.512781 5.354097 1.413476 0.000000 6 P 2.239943 4.409692 3.061929 3.065992 4.261168 7 H 3.073006 4.976686 3.247063 4.111083 5.434054 8 C 3.386818 5.224229 4.864771 2.785714 3.927981 9 H 4.334525 6.277759 5.578650 3.776486 4.777676 10 H 3.709840 5.264345 5.186874 3.050988 4.311969 11 C 3.380664 4.893126 5.313865 1.900455 2.645166 12 H 3.684298 5.319557 5.461773 2.460954 2.797090 13 H 4.333415 5.581694 6.342398 2.510523 2.999567 14 H 3.219217 5.464447 3.490495 4.077528 5.033684 15 H 3.108418 3.342320 5.273302 1.414366 2.226978 6 7 8 9 10 6 P 0.000000 7 H 1.410785 0.000000 8 C 1.906463 2.621419 0.000000 9 H 2.518804 3.064290 1.092382 0.000000 10 H 2.456579 2.682976 1.095017 1.775957 0.000000 11 C 2.806273 3.888496 1.544983 2.193759 2.182391 12 H 3.084476 4.345359 2.187008 2.497634 3.088591 13 H 3.791816 4.717492 2.192552 2.608944 2.488080 14 H 1.417853 2.219459 2.649179 2.744861 3.466752 15 H 3.875213 4.572363 3.276760 4.289882 3.057485 11 12 13 14 15 11 C 0.000000 12 H 1.094661 0.000000 13 H 1.092513 1.777350 0.000000 14 H 3.464100 3.314238 4.456277 0.000000 15 H 2.606259 3.479715 2.746129 5.091980 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547661 -0.032465 -0.150928 2 17 0 -1.908413 -1.754799 0.328332 3 17 0 -2.036064 1.668736 -0.165703 4 15 0 1.142914 -1.493859 -0.175156 5 1 0 1.179362 -2.491423 -1.175881 6 15 0 1.005934 1.550414 0.162411 7 1 0 0.775208 2.316205 1.324583 8 6 0 2.688117 0.721673 0.505995 9 1 0 3.516548 1.404224 0.303200 10 1 0 2.700969 0.464329 1.570265 11 6 0 2.785843 -0.556073 -0.357015 12 1 0 2.902491 -0.301154 -1.415170 13 1 0 3.630408 -1.178018 -0.051272 14 1 0 1.281725 2.529029 -0.825800 15 1 0 1.327428 -2.213032 1.028661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2407492 0.8305728 0.5199348 Standard basis: 3-21G (6D, 7F) There are 115 symmetry adapted cartesian basis functions of A symmetry. There are 115 symmetry adapted basis functions of A symmetry. 115 basis functions, 219 primitive gaussians, 115 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 991.9869943782 Hartrees. Warning! P atom 4 may be hypervalent but has no d functions. Warning! P atom 6 may be hypervalent but has no d functions. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 115 RedAO= T EigKep= 5.03D-03 NBF= 115 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 115 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NiCl2dHpe_cis_sqpl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 -0.000001 -0.000311 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=23243612. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3176.95718996 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 0.001387443 0.001520014 0.002420948 2 17 -0.000057563 -0.000207047 -0.000047382 3 17 -0.000797913 -0.000586483 -0.001251619 4 15 -0.000661479 -0.000603256 -0.001131617 5 1 0.000015554 0.000052146 -0.000079742 6 15 0.000094700 -0.000066252 -0.000020824 7 1 -0.000066389 -0.000096857 0.000084654 8 6 -0.000000139 -0.000014721 -0.000028557 9 1 -0.000044853 -0.000049178 -0.000048947 10 1 0.000066641 -0.000012319 -0.000029077 11 6 -0.000003288 0.000021429 0.000065238 12 1 -0.000082060 0.000021637 -0.000032380 13 1 -0.000039156 -0.000065761 0.000067054 14 1 0.000255643 -0.000045793 0.000059126 15 1 -0.000067141 0.000132441 -0.000026875 ------------------------------------------------------------------- Cartesian Forces: Max 0.002420948 RMS 0.000576358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 55 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 14 15 16 17 18 20 19 22 23 24 27 26 29 28 30 31 32 34 35 36 38 37 39 41 40 43 42 44 45 46 47 48 49 50 51 52 53 55 54 DE= 9.79D-07 DEPred=-1.23D-06 R=-7.97D-01 Trust test=-7.97D-01 RLast= 1.97D-02 DXMaxT set to 5.00D-02 ITU= -1 1 1 1 1 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 ITU= 0 0 1 1 0 0 -1 0 -1 0 0 1 0 1 0 -1 1 1 1 1 ITU= 1 1 1 1 1 1 Energy rises -- skip Quadratic search. Quartic linear search produced a step of -0.94419. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.04152 0.00139 0.00161 0.00000 0.00161 -2.03991 Y1 0.83450 0.00152 0.00190 0.00000 0.00190 0.83640 Z1 -1.18645 0.00242 0.00253 0.00000 0.00253 -1.18392 X2 -5.35332 -0.00006 -0.00522 0.00000 -0.00522 -5.35854 Y2 2.97327 -0.00021 -0.00233 0.00000 -0.00233 2.97094 Z2 0.38947 -0.00005 -0.00407 0.00000 -0.00407 0.38541 X3 -0.48657 -0.00080 0.00311 0.00000 0.00311 -0.48346 Y3 3.73024 -0.00059 0.00326 0.00000 0.00326 3.73350 Z3 -3.91476 -0.00125 0.00462 0.00000 0.00462 -3.91014 X4 -3.10457 -0.00066 0.00018 0.00000 0.00018 -3.10439 Y4 -2.35374 -0.00060 0.00087 0.00000 0.00087 -2.35287 Z4 1.37089 -0.00113 0.00061 0.00000 0.00061 1.37151 X5 -5.41025 0.00002 0.00213 0.00000 0.00213 -5.40812 Y5 -3.63969 0.00005 -0.00072 0.00000 -0.00072 -3.64041 Z5 0.96487 -0.00008 -0.00540 0.00000 -0.00540 0.95947 X6 1.80789 0.00009 0.00016 0.00000 0.00016 1.80805 Y6 -0.91880 -0.00007 0.00032 0.00000 0.00032 -0.91849 Z6 -1.34531 -0.00002 0.00005 0.00000 0.00005 -1.34526 X7 3.73487 -0.00007 0.00271 0.00000 0.00271 3.73758 Y7 0.76335 -0.00010 -0.00193 0.00000 -0.00193 0.76142 Z7 -0.59388 0.00008 -0.00234 0.00000 -0.00234 -0.59622 X8 2.01108 0.00000 0.00134 0.00000 0.00134 2.01241 Y8 -3.56396 -0.00001 -0.00057 0.00000 -0.00057 -3.56453 Z8 1.09216 -0.00003 -0.00122 0.00000 -0.00122 1.09094 X9 3.52505 -0.00004 -0.00051 0.00000 -0.00051 3.52454 Y9 -4.89121 -0.00005 -0.00175 0.00000 -0.00175 -4.89296 Z9 0.63649 -0.00005 -0.00414 0.00000 -0.00414 0.63235 X10 2.44358 0.00007 0.00508 0.00000 0.00508 2.44866 Y10 -2.66906 -0.00001 -0.00160 0.00000 -0.00160 -2.67066 Z10 2.90711 -0.00003 -0.00154 0.00000 -0.00154 2.90557 X11 -0.58034 0.00000 0.00055 0.00000 0.00055 -0.57979 Y11 -4.90342 0.00002 0.00116 0.00000 0.00116 -4.90226 Z11 1.21241 0.00007 0.00261 0.00000 0.00261 1.21503 X12 -0.91717 -0.00008 -0.00113 0.00000 -0.00113 -0.91830 Y12 -6.00277 0.00002 -0.00124 0.00000 -0.00124 -6.00401 Z12 -0.50721 -0.00003 0.00446 0.00000 0.00446 -0.50276 X13 -0.69635 -0.00004 0.00145 0.00000 0.00145 -0.69491 Y13 -6.16809 -0.00007 0.00346 0.00000 0.00346 -6.16463 Z13 2.84015 0.00007 0.00449 0.00000 0.00449 2.84464 X14 2.77109 0.00026 -0.00484 0.00000 -0.00484 2.76626 Y14 -1.99668 -0.00005 0.00011 0.00000 0.00011 -1.99657 Z14 -3.60127 0.00006 -0.00150 0.00000 -0.00150 -3.60277 X15 -3.15914 -0.00007 -0.00661 0.00000 -0.00661 -3.16575 Y15 -1.74281 0.00013 -0.00094 0.00000 -0.00094 -1.74376 Z15 3.97233 -0.00003 0.00082 0.00000 0.00082 3.97314 Item Value Threshold Converged? Maximum Force 0.002421 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.006613 0.001800 NO RMS Displacement 0.002775 0.001200 NO Predicted change in Energy=-6.935161D-07 Optimization stopped. -- Number of steps exceeded, NStep= 55 -- Flag reset to prevent archiving. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -1.080326 0.441600 -0.627840 2 17 0 -2.832857 1.573388 0.206101 3 17 0 -0.257480 1.973958 -2.071603 4 15 0 -1.642869 -1.245548 0.725446 5 1 0 -2.862984 -1.926042 0.510588 6 15 0 0.956694 -0.486210 -0.711909 7 1 0 1.976408 0.403947 -0.314268 8 6 0 1.064216 -1.885965 0.577946 9 1 0 1.865376 -2.588316 0.336815 10 1 0 1.293086 -1.412408 1.538375 11 6 0 -0.307101 -2.594777 0.641582 12 1 0 -0.485345 -3.176529 -0.268405 13 1 0 -0.368495 -3.264012 1.502940 14 1 0 1.466399 -1.056600 -1.905711 15 1 0 -1.671745 -0.922257 2.102065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.246724 0.000000 3 Cl 2.260453 3.461352 0.000000 4 P 2.234794 3.103576 4.484194 0.000000 5 H 3.174841 3.512781 5.354097 1.413476 0.000000 6 P 2.239943 4.409692 3.061929 3.065992 4.261168 7 H 3.073006 4.976686 3.247063 4.111083 5.434054 8 C 3.386818 5.224229 4.864771 2.785714 3.927981 9 H 4.334525 6.277759 5.578650 3.776486 4.777676 10 H 3.709840 5.264345 5.186874 3.050988 4.311969 11 C 3.380664 4.893126 5.313865 1.900455 2.645166 12 H 3.684298 5.319557 5.461773 2.460954 2.797090 13 H 4.333415 5.581694 6.342398 2.510523 2.999567 14 H 3.219217 5.464447 3.490495 4.077528 5.033684 15 H 3.108418 3.342320 5.273302 1.414366 2.226978 6 7 8 9 10 6 P 0.000000 7 H 1.410785 0.000000 8 C 1.906463 2.621419 0.000000 9 H 2.518804 3.064290 1.092382 0.000000 10 H 2.456579 2.682976 1.095017 1.775957 0.000000 11 C 2.806273 3.888496 1.544983 2.193759 2.182391 12 H 3.084476 4.345359 2.187008 2.497634 3.088591 13 H 3.791816 4.717492 2.192552 2.608944 2.488080 14 H 1.417853 2.219459 2.649179 2.744861 3.466752 15 H 3.875213 4.572363 3.276760 4.289882 3.057485 11 12 13 14 15 11 C 0.000000 12 H 1.094661 0.000000 13 H 1.092513 1.777350 0.000000 14 H 3.464100 3.314238 4.456277 0.000000 15 H 2.606259 3.479715 2.746129 5.091980 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 -0.547661 -0.032465 -0.150928 2 17 0 -1.908413 -1.754799 0.328332 3 17 0 -2.036064 1.668736 -0.165703 4 15 0 1.142914 -1.493859 -0.175156 5 1 0 1.179362 -2.491423 -1.175881 6 15 0 1.005934 1.550414 0.162411 7 1 0 0.775208 2.316205 1.324583 8 6 0 2.688117 0.721673 0.505995 9 1 0 3.516548 1.404224 0.303200 10 1 0 2.700969 0.464329 1.570265 11 6 0 2.785843 -0.556073 -0.357015 12 1 0 2.902491 -0.301154 -1.415170 13 1 0 3.630408 -1.178018 -0.051272 14 1 0 1.281725 2.529029 -0.825800 15 1 0 1.327428 -2.213032 1.028661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2407492 0.8305728 0.5199348 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -298.05147-100.74742-100.74667 -76.60071 -76.60049 Alpha occ. eigenvalues -- -35.68752 -31.04891 -31.04720 -31.01461 -10.20169 Alpha occ. eigenvalues -- -10.20113 -9.31319 -9.31265 -7.08236 -7.08186 Alpha occ. eigenvalues -- -7.07636 -7.07607 -7.07594 -7.07562 -6.58863 Alpha occ. eigenvalues -- -6.58788 -4.75092 -4.75035 -4.75026 -4.74972 Alpha occ. eigenvalues -- -4.74803 -4.74740 -4.04482 -2.63186 -2.62949 Alpha occ. eigenvalues -- -2.56857 -0.85363 -0.74977 -0.74617 -0.73332 Alpha occ. eigenvalues -- -0.69424 -0.63700 -0.52564 -0.52186 -0.48014 Alpha occ. eigenvalues -- -0.45294 -0.42927 -0.41249 -0.40613 -0.40169 Alpha occ. eigenvalues -- -0.35983 -0.31351 -0.30953 -0.30857 -0.27971 Alpha occ. eigenvalues -- -0.27492 -0.24659 -0.24269 -0.23204 -0.22761 Alpha occ. eigenvalues -- -0.21984 Alpha virt. eigenvalues -- -0.07693 -0.04164 -0.03218 0.00882 0.01976 Alpha virt. eigenvalues -- 0.02956 0.03883 0.04262 0.07650 0.09951 Alpha virt. eigenvalues -- 0.11291 0.11776 0.12542 0.13619 0.14330 Alpha virt. eigenvalues -- 0.17225 0.19099 0.19706 0.25223 0.27117 Alpha virt. eigenvalues -- 0.39936 0.42196 0.42721 0.43967 0.47423 Alpha virt. eigenvalues -- 0.48253 0.58297 0.60528 0.65093 0.66883 Alpha virt. eigenvalues -- 0.68458 0.69892 0.71628 0.72740 0.74817 Alpha virt. eigenvalues -- 0.75730 0.79258 0.83490 0.86856 0.89959 Alpha virt. eigenvalues -- 0.91694 0.94182 0.98316 0.99363 1.00636 Alpha virt. eigenvalues -- 1.01529 1.03627 1.04991 1.06317 1.09425 Alpha virt. eigenvalues -- 1.69810 1.79681 1.94397 3.06636 3.09980 Alpha virt. eigenvalues -- 3.12347 3.16663 3.17186 23.07325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.851591 0.132164 0.154641 -0.197251 -0.012029 -0.303363 2 Cl 0.132164 17.312798 -0.016637 -0.027170 -0.002101 -0.000083 3 Cl 0.154641 -0.016637 17.279775 0.005492 -0.000011 -0.018195 4 P -0.197251 -0.027170 0.005492 14.536292 0.246128 0.003086 5 H -0.012029 -0.002101 -0.000011 0.246128 0.770946 0.002065 6 P -0.303363 -0.000083 -0.018195 0.003086 0.002065 14.629474 7 H 0.006930 0.000078 -0.005028 0.002388 -0.000001 0.218375 8 C 0.027686 0.000022 0.001024 -0.102027 0.001193 0.087300 9 H -0.002246 0.000000 -0.000006 0.003817 -0.000021 -0.024926 10 H 0.002159 -0.000006 -0.000001 -0.002106 -0.000043 -0.033149 11 C 0.018521 0.000847 -0.000014 0.092336 -0.021123 -0.096786 12 H 0.000970 -0.000005 -0.000002 -0.031431 -0.001884 0.001036 13 H -0.002652 -0.000006 0.000000 -0.026675 -0.000116 0.003898 14 H -0.019210 -0.000034 -0.001123 0.000949 0.000007 0.262193 15 H -0.001053 -0.002505 -0.000020 0.221285 -0.042706 0.000167 7 8 9 10 11 12 1 Ni 0.006930 0.027686 -0.002246 0.002159 0.018521 0.000970 2 Cl 0.000078 0.000022 0.000000 -0.000006 0.000847 -0.000005 3 Cl -0.005028 0.001024 -0.000006 -0.000001 -0.000014 -0.000002 4 P 0.002388 -0.102027 0.003817 -0.002106 0.092336 -0.031431 5 H -0.000001 0.001193 -0.000021 -0.000043 -0.021123 -0.001884 6 P 0.218375 0.087300 -0.024926 -0.033149 -0.096786 0.001036 7 H 0.768021 -0.019631 0.000370 -0.002212 0.001181 -0.000034 8 C -0.019631 5.828322 0.363513 0.357006 0.233972 -0.035525 9 H 0.000370 0.363513 0.458176 -0.018921 -0.030321 -0.002911 10 H -0.002212 0.357006 -0.018921 0.471746 -0.035668 0.002783 11 C 0.001181 0.233972 -0.030321 -0.035668 5.828095 0.355877 12 H -0.000034 -0.035525 -0.002911 0.002783 0.355877 0.470441 13 H -0.000019 -0.031078 -0.000770 -0.002880 0.362693 -0.019329 14 H -0.042005 -0.026990 -0.002346 0.000888 0.000244 0.000412 15 H 0.000022 0.000107 -0.000028 0.001191 -0.026205 0.001116 13 14 15 1 Ni -0.002652 -0.019210 -0.001053 2 Cl -0.000006 -0.000034 -0.002505 3 Cl 0.000000 -0.001123 -0.000020 4 P -0.026675 0.000949 0.221285 5 H -0.000116 0.000007 -0.042706 6 P 0.003898 0.262193 0.000167 7 H -0.000019 -0.042005 0.000022 8 C -0.031078 -0.026990 0.000107 9 H -0.000770 -0.002346 -0.000028 10 H -0.002880 0.000888 0.001191 11 C 0.362693 0.000244 -0.026205 12 H -0.019329 0.000412 0.001116 13 H 0.463037 -0.000033 -0.001835 14 H -0.000033 0.772062 -0.000007 15 H -0.001835 -0.000007 0.787946 Mulliken charges: 1 1 Ni 0.343142 2 Cl -0.397362 3 Cl -0.399896 4 P 0.274887 5 H 0.059696 6 P 0.268908 7 H 0.071564 8 C -0.684894 9 H 0.256621 10 H 0.259214 11 C -0.683651 12 H 0.258486 13 H 0.255764 14 H 0.054993 15 H 0.062527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.343142 2 Cl -0.397362 3 Cl -0.399896 4 P 0.397110 6 P 0.395466 8 C -0.169059 11 C -0.169401 Electronic spatial extent (au): = 2075.5487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 12.4101 Y= 0.2852 Z= -0.2493 Tot= 12.4159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.0852 YY= -84.7941 ZZ= -80.6106 XY= -0.0447 XZ= 0.8510 YZ= 3.2360 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5886 YY= -0.2974 ZZ= 3.8860 XY= -0.0447 XZ= 0.8510 YZ= 3.2360 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.5070 YYY= 1.9317 ZZZ= -2.7923 XYY= 32.4482 XXY= -1.5230 XXZ= -2.0253 XZZ= 0.6582 YZZ= -0.1030 YYZ= -2.0885 XYZ= -2.4758 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1579.6252 YYYY= -1078.6408 ZZZZ= -175.8464 XXXY= 4.2342 XXXZ= 3.6716 YYYX= -1.3048 YYYZ= 8.9596 ZZZX= 2.5718 ZZZY= 3.8712 XXYY= -468.1198 XXZZ= -289.4997 YYZZ= -205.6158 XXYZ= 5.9085 YYXZ= 0.3572 ZZXY= -0.2225 N-N= 9.919869943782D+02 E-N=-9.544646178065D+03 KE= 3.164774408047D+03 Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Fri May 13 16:39:35 2016. Job cpu time: 0 days 0 hours 11 minutes 50.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1