Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 138 C1[X(C23H17N7Ni)] UTPSSh Gen SP #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 432.9863999999999 2 3 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;31,38,32,42,37,39,34,35,33,41,36,40;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2)(3,4,5,6)(7,8)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;/rA:48NiC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;;s31;s1s32;s33;s34;s1s35;s36;s37;s38;s35s39;s34;s31s41;s31;s32;s37;s38;s39;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423612/Gau-3052.inp" -scrdir="/localscratch/423612/" chk=Ni_32a_31_VAC_HSgas.chk nprocshared=40 mem=100GB #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,74=-35,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Ni_32a_31_VAC/Ni_32a_31_VAC.com auto ge 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 58 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 12 1 1 1 1 1 1 1 1 1 1 1 12 12 14 12 12 14 12 12 12 14 14 12 1 1 1 1 1 1 57.9353471 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 0 1 1 1 1 1 1 1 1 1 1 1 0 0 2 0 0 2 0 0 0 2 2 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17578 NPrTT= 97626 LenC2= 14534 LenP2D= 45668. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 562 RedAO= T EigKep= 4.52D-04 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 (5D, 7F) 20 21 22 23 24 25 26 27 28 29 30 43 44 45 46 47 48 6-31g(d,p) 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 31 32 34 35 37 38 39 42 6-31g(d) 1 lanl2dz F 1 1.0 3.1300000000e+00 1.0000000000e+00 16 17 18 33 36 40 41 6-31+g(d) 1 28 18 D and up 1 2 2 469.9324331 85.4236411 21.2674984 -10.00000000 -69.40848050 -12.09510200 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 162.1686097 176.5333232 68.9562010 13.5792838 3.00000000 22.02536180 443.01810880 145.56964110 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 69.0181506 275.5955596 47.1315453 12.9874075 5.00000000 4.98828240 256.69458530 78.47544500 0.00000000 0.00000000 0.00000000 0.00000000 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 7 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 7 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 7 No pseudopotential on this center. 41 7 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 441 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.9863999999999 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;31,38,32,42,37,39,34,35,33,41,36,40;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2)(3,4,5,6)(7,8)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;/rA:48NiC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;;s31;s1s32;s33;s34;s1s35;s36;s37;s38;s35s39;s34;s31s41;s31;s32;s37;s38;s39;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.405084 0.000000 4.873692 1.394314 0.000000 4.276275 2.408772 1.396182 0.000000 2.925933 2.756716 2.405970 1.396072 0.000000 2.888643 4.235817 3.795552 2.538039 1.482165 0.000000 4.213371 5.231302 4.473596 3.081797 2.568318 1.398620 0.000000 4.725443 6.541315 5.857345 4.470556 3.807658 2.399320 1.396686 0.000000 4.213360 6.981871 6.549163 5.229868 4.247030 2.772519 2.427815 1.396680 0.000000 2.888639 6.223254 6.053913 4.878554 3.649706 2.360445 2.772515 2.399309 1.398610 0.000000 2.926071 7.007167 7.085051 6.050231 4.712553 3.649749 4.247020 3.807590 2.568223 1.482149 0.000000 4.276492 8.400307 8.440983 7.353967 6.050176 4.878493 5.229683 4.470256 3.081475 2.537927 1.396061 0.000000 4.874068 9.216056 9.423709 8.441074 7.085116 6.053949 6.549041 5.857069 4.473293 3.795478 2.405965 1.396180 0.000000 4.405522 8.806735 9.216114 8.400472 7.007334 6.223390 6.981866 6.541150 5.231080 4.235765 2.756671 2.408740 1.394311 0.000000 3.103032 7.474867 7.965992 7.250830 5.857338 5.270139 6.225477 6.047821 4.887578 3.649495 2.334366 2.745968 2.397830 1.394587 0.000000 2.105211 6.486981 6.827282 6.009703 4.614694 3.936240 4.889025 4.786385 3.726342 2.398961 1.361074 2.403339 2.780885 2.397592 1.342261 0.000000 1.991465 4.879882 4.770454 3.682280 2.370251 1.345027 2.376694 2.734053 2.376677 1.345003 2.370289 3.682255 4.770517 4.880004 3.941768 2.602261 0.000000 2.104944 2.397565 2.780819 2.403308 1.361068 2.398913 3.726339 4.786322 4.888881 3.936041 4.614549 6.009557 6.827286 6.487093 5.202503 4.125623 2.602097 0.000000 3.102585 1.394585 2.397816 2.745994 2.334411 3.649492 4.887675 6.047835 6.225351 5.269908 5.857098 7.250608 7.965898 7.474850 6.123568 5.202340 3.941584 1.342258 0.000000 5.250703 1.083675 2.168207 3.403370 3.839741 5.317451 6.306112 7.623417 8.056484 7.260688 7.971380 9.366719 10.113750 9.611066 8.248370 7.352194 5.915771 3.366427 2.150113 0.000000 5.956425 2.159321 1.084645 2.153992 3.392209 4.685503 5.154224 6.550534 7.379381 7.004951 8.102010 9.440248 10.460979 10.287432 9.046386 7.895279 5.759132 3.865456 3.389884 2.514869 0.000000 5.069513 3.395662 2.158001 1.083434 2.158595 2.784882 2.799048 4.170329 5.172341 5.113617 6.432856 7.647088 8.836831 8.952993 7.898166 6.601860 4.093519 3.381613 3.829220 4.310390 2.487638 0.000000 5.055143 5.197877 4.197908 2.835561 2.846505 2.167737 1.082812 2.158393 3.409803 3.855285 5.328657 6.301141 7.628783 8.058422 7.268779 5.927794 3.362107 4.168092 5.144594 6.227428 4.677734 2.196608 0.000000 5.809922 7.379476 6.559843 5.164906 4.707629 3.385814 2.150592 1.084486 2.150600 3.385811 4.707550 5.164558 6.559488 7.379246 7.004451 5.783745 3.818539 5.783698 7.004505 8.451526 7.135468 4.667407 2.482728 0.000000 5.055116 8.058419 7.628918 6.301343 5.328668 3.855292 3.409814 2.158401 1.082814 2.167717 2.846343 2.835084 4.197410 5.197478 5.144355 4.168007 3.362080 5.927635 7.268628 9.130700 8.446681 6.195115 4.306056 2.482761 0.000000 5.069627 8.952727 8.836627 7.646951 6.432646 5.113382 5.171955 4.169820 2.798543 2.784671 2.158558 1.083430 2.158014 3.395645 3.829190 3.381617 4.093363 6.601581 7.897841 9.963357 9.782608 7.792132 6.194696 4.666834 2.195886 0.000000 5.956808 10.287373 10.460967 9.440314 8.102047 7.004943 7.379190 6.550175 5.153862 4.685411 3.392211 2.154004 1.084645 2.159327 3.389901 3.865521 5.759170 7.895272 9.046295 11.193024 11.487568 9.782781 8.446464 7.135003 4.677153 2.487683 0.000000 5.251162 9.611096 10.113831 9.366906 7.971577 7.260842 8.056489 7.623249 6.305886 5.317400 3.839695 3.403351 2.168213 1.083676 2.150095 3.366434 5.915902 7.352352 8.248395 10.355542 11.193100 9.963634 9.130717 8.451286 6.227015 4.310398 2.514894 0.000000 3.170924 7.314064 7.983752 7.444323 6.081002 5.745684 6.847884 6.845564 5.782645 4.464496 3.295997 3.829686 3.394294 2.166973 1.084540 2.065942 4.485214 5.208664 5.925216 7.976412 9.067230 8.204491 7.845337 7.849280 6.138875 4.912568 4.308072 2.498307 0.000000 3.170361 2.167017 3.394315 3.829717 3.296018 4.464426 5.782653 6.845455 6.847607 5.745303 6.080584 7.443945 7.983504 7.313884 5.925031 5.208295 4.484920 2.065924 1.084549 2.498403 4.308101 4.912603 6.139041 7.849210 7.845013 8.204031 9.066995 7.976281 5.541026 0.000000 4.324820 6.086298 7.267046 7.425092 6.445187 6.985859 8.353124 8.947832 8.352160 6.984703 6.442768 7.421870 7.263019 6.081937 4.896142 5.121664 6.251760 5.124205 4.899873 6.237240 8.209403 8.453693 9.056551 10.022864 9.054980 8.450586 8.205053 6.232287 3.954805 3.958788 0.000000 3.037372 5.278062 6.313145 6.291086 5.218542 5.656186 7.005662 7.579749 7.005031 5.655378 5.216859 6.288909 6.310564 5.275345 3.981774 3.952355 4.906215 3.954114 3.984185 5.641009 7.315773 7.278095 7.734643 8.650608 7.733639 7.275962 7.313034 5.638068 3.227749 3.230169 1.389817 0.000000 2.039475 4.805651 5.743487 5.597908 4.445947 4.818672 6.189830 6.760146 6.189551 4.818326 4.445342 5.597284 5.742865 4.805004 3.429026 3.195642 4.027000 3.196328 3.429694 5.307820 6.787861 6.563340 6.950302 7.844435 6.949851 6.562718 6.787246 5.307170 2.815119 2.815690 2.376251 1.344776 0.000000 2.888549 5.223912 6.231681 6.196797 5.134362 5.567945 6.926428 7.502123 6.926015 5.567502 5.133623 6.196127 6.230945 5.222992 3.944050 3.896225 4.809144 3.897210 3.945104 5.602532 7.229149 7.170685 7.662318 8.577606 7.661624 7.170122 7.228466 5.601557 3.231074 3.232251 2.690394 2.311392 1.349654 0.000000 2.895554 5.260702 6.059075 5.884968 4.848373 5.155502 6.415368 6.948093 6.415328 5.155575 4.848821 5.885965 6.060375 5.261870 4.089544 3.843976 4.450776 3.843773 4.088826 5.754199 7.032754 6.759022 7.140432 7.981976 7.140312 6.760096 7.034264 5.755475 3.676976 3.676381 4.176570 3.639464 2.393751 1.487536 0.000000 2.061106 4.878453 5.409308 4.969756 3.839270 3.926837 5.126367 5.618244 5.126623 3.927301 3.840522 4.971660 5.411595 4.880615 3.719972 3.084188 3.219909 3.083118 3.718281 5.589456 6.414666 5.741284 5.888163 6.642038 5.888499 5.743171 6.417144 5.591689 3.658484 3.657009 4.869450 3.975384 2.631938 2.396722 1.350018 0.000000 3.067088 5.410792 5.685641 5.116011 4.133411 4.030913 4.978593 5.377860 4.979347 4.032020 4.135908 5.119657 5.689831 5.414607 4.479039 3.770266 3.502347 3.768247 4.476164 6.165287 6.600493 5.704968 5.683010 6.298676 5.684097 5.708677 6.605063 6.169226 4.631193 4.628821 6.197740 5.316506 3.974373 3.640727 2.311078 1.343680 0.000000 4.351654 6.234204 6.564198 6.150922 5.333382 5.337584 6.199565 6.577102 6.200279 5.338607 5.335786 6.154770 6.568770 6.238314 5.422527 4.941675 4.884261 4.939842 5.419649 6.846810 7.385344 6.716453 6.819553 7.423062 6.820607 6.720514 7.390520 6.851208 5.465570 5.463208 6.860338 6.196669 4.867168 4.175916 2.689573 2.375362 1.390341 0.000000 4.758151 6.502628 7.088794 6.898381 6.080240 6.285710 7.302822 7.750302 7.303169 6.286293 6.081796 6.901120 7.092183 6.505686 5.637309 5.410887 5.752024 5.409787 5.635294 6.942786 7.912751 7.601553 7.930996 8.655477 7.931472 7.604498 7.916681 6.946156 5.419412 5.417764 6.297738 5.903979 4.669063 3.654488 2.276335 2.709684 2.373932 1.393325 0.000000 4.199489 6.079475 6.881454 6.803925 5.899163 6.234501 7.418135 7.932424 7.418166 6.234687 5.899879 6.805415 6.883362 6.081170 5.070056 4.973491 5.600572 4.973112 5.069043 6.448057 7.769553 7.641508 8.092305 8.921147 8.092283 7.643148 7.771809 6.449950 4.630755 4.629965 5.007437 4.746169 3.614188 2.440943 1.333399 2.381144 2.752472 2.402004 1.344495 0.000000 4.189756 6.019231 7.166863 7.308349 6.339753 6.871866 8.240698 8.834359 8.239944 6.871040 6.338178 7.306518 7.164590 6.016594 4.846363 5.048914 6.134470 5.050778 4.848857 6.190605 8.103149 8.320365 8.948774 9.910569 8.947511 8.318723 8.100800 6.187626 3.951432 3.954242 2.403626 2.753072 2.381365 1.333439 2.442874 3.617643 4.747992 5.007318 4.156271 2.813318 0.000000 4.738713 6.389884 7.619054 7.839544 6.889863 7.469553 8.857434 9.464107 8.856438 7.468415 6.887550 7.836566 7.615283 6.385684 5.236845 5.543405 6.730059 5.545938 5.240511 6.466653 8.539333 8.883304 9.558808 10.548592 9.557156 8.880505 8.535286 6.461817 4.238168 4.242210 1.393841 2.373195 2.709404 2.276013 3.655637 4.671621 5.905189 6.297566 5.498031 4.156616 1.344978 0.000000 5.197070 6.715919 7.911381 8.126202 7.198071 7.755176 9.096490 9.687290 9.095369 7.753834 7.195228 8.122255 7.906397 6.710631 5.611500 5.901016 7.047912 5.903866 5.615796 6.786102 8.811631 9.149737 9.777985 10.747196 9.776151 9.145868 8.806141 6.780002 4.674119 4.678549 1.082612 2.160007 3.360385 3.772977 5.259134 5.920333 7.255788 7.942067 7.369864 6.068933 3.383698 2.168642 0.000000 3.116805 5.324041 6.241021 6.135900 5.069897 5.428287 6.706515 7.251068 6.705987 5.427557 5.068329 6.133741 6.238524 5.321583 4.084176 3.932349 4.719669 3.933794 4.086179 5.756023 7.233643 7.068515 7.422972 8.290704 7.422155 7.066303 7.230940 5.753400 3.510757 3.512502 2.175688 1.084671 2.072695 3.279803 4.466431 4.535950 5.836038 6.867482 6.741283 5.666139 3.836354 3.382769 2.536582 0.000000 3.153876 5.479114 5.496796 4.698697 3.730978 3.342312 4.090976 4.405097 4.092245 3.344046 3.734400 4.703387 5.501905 5.483641 4.647113 3.721301 2.926238 3.718629 4.643666 6.352839 6.385085 5.121027 4.805822 5.277382 4.807648 5.125822 6.390596 6.357428 5.017822 5.015036 6.870697 5.838806 4.537835 4.469619 3.280110 2.072902 1.084199 2.174657 3.382176 3.835405 5.669343 6.744106 7.892609 6.188181 0.000000 5.226676 6.892183 7.057349 6.579231 5.881414 5.781856 6.444341 6.740848 6.445329 5.783163 5.884340 6.583943 7.062895 6.897066 6.215755 5.695840 5.444885 5.693648 6.212402 7.519488 7.793883 7.004147 6.992968 7.473413 6.994471 7.009218 7.800247 7.524743 6.369340 6.366616 7.942045 7.254808 5.918184 5.258448 3.772119 3.359243 2.160120 1.082572 2.167871 3.382099 6.068606 7.369579 9.023497 7.889432 2.534585 0.000000 5.838243 7.331827 7.926909 7.810732 7.077236 7.310597 8.280238 8.714007 8.280588 7.311182 7.078802 7.813587 7.930469 7.334989 6.557489 6.426598 6.813216 6.425538 6.555492 7.681330 8.684120 8.489005 8.868272 9.580712 8.868756 8.492139 8.688336 7.684878 6.302700 6.301100 7.053806 6.804634 5.627582 4.506196 3.246709 3.793887 3.374011 2.163535 1.084824 2.067389 4.770063 6.107284 8.102957 7.696196 4.311640 2.523381 0.000000 5.819450 7.212703 8.494747 8.808385 7.914491 8.538557 9.929106 10.544720 9.927944 8.537257 7.911846 8.804889 8.490253 7.207744 6.147820 6.560158 7.810896 6.562985 6.151984 7.167841 9.366892 9.864986 10.614690 11.629152 10.612747 9.861678 9.361989 7.162016 5.107869 5.112377 2.163186 3.372899 3.793624 3.246662 4.508503 5.630866 6.806720 7.054683 6.108569 4.772011 2.067959 1.084824 2.523077 4.312049 7.699543 8.103704 6.571431 0.000000 C23H17N7Ni(2+,3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.9863999999999 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;31,38,32,42,37,39,34,35,33,41,36,40;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);(1,2)(3,4,5,6)(7,8)(9,10,11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16-1,17-1,18-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2,11-1,12.2;/rA:48NiC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHC3C3NC3C3NC3C3C3N2N2C3HHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s11s15;s1s6s10;s1s5;s2s18;s2;s3;s4;s7;s8;s9;s12;s13;s14;s15;s19;;s31;s1s32;s33;s34;s1s35;s36;s37;s38;s35s39;s34;s31s41;s31;s32;s37;s38;s39;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1755346 0.1548102 0.1129319 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 583 586 586 587 587 MxSgAt= 48 MxSgA2= 48. 1 open 1 1 1 -1438.91646353457 -1438.91566190177 0.000801632805 -1438.92705135283 -0.011389451066 -1438.92745219030 -0.000400837470 -1438.92805840352 -0.000606213216 -1438.92809068216 -0.000032278637 -1438.92810301908 -0.000012336918 -1438.92810443980 -0.000001420725 -1438.92810539549 -0.000000955692 -1438.92810622166 -0.000000826167 -1438.92810674816 -0.000000526496 -1438.92810690890 -0.000000160740 -1438.92810693462 -0.000000025723 -1438.92810693757 -0.000000002949 -1438.92810693823 -0.000000000664 -1438.92810693841 -0.000000000175 -1438.92810693842 -0.000000000016 -1438.92810693844 -0.000000000017 -1438.92810694 18 2.0051 1.366797580303e+03 -9.911364927662e+03 3.802111189174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1103476 IEndB= 1103476 NGot= 13421772800 MDV= 13421030555 LenX= 13421030555 LenY= 13420673549 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.0051 alpha 105 106 107 108 109 110 111 112 113 114 115 116 O O O O O O O V V V V V -0.504140 -0.487259 -0.485108 -0.483388 -0.464608 -0.456659 -0.450683 -0.318534 -0.316034 -0.303613 -0.294816 -0.284515 2.176892 1.420459 2.149976 1.372876 2.819653 1.268824 4.396988 1.690491 1.651618 1.480398 1.626199 1.713363 beta 105 106 107 108 109 110 111 112 113 114 115 116 O O O O O V V V V V V V -0.485772 -0.483405 -0.481401 -0.469299 -0.456423 -0.347454 -0.317266 -0.308105 -0.305095 -0.303059 -0.294524 -0.283855 1.966875 1.581404 2.058524 2.166209 1.298347 6.087075 1.709481 2.826540 7.674132 1.485901 1.645040 1.724556 1.366797580303D+03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Ni C C C C C C C C C C C C C C N N N C H H H H H H H H H H H C C N C C N C C C N N C H H H H H H 61 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 13 1 1 1 1 1 1 1 1 1 1 1 13 13 14 13 13 14 13 13 13 14 14 13 1 1 1 1 1 1 0.00000 0.00257 -0.00002 0.00132 -0.00152 -0.00214 0.00190 0.00049 0.00190 -0.00214 -0.00152 0.00132 -0.00002 0.00257 -0.00145 0.09474 0.09052 0.09477 -0.00145 0.00033 -0.00000 0.00054 0.00056 -0.00003 0.00056 0.00054 -0.00000 0.00033 0.00101 0.00102 0.00275 0.00135 0.07372 -0.00162 -0.00285 0.11819 -0.00168 0.00269 -0.00031 0.00140 0.00125 -0.00055 0.00019 0.00139 0.00160 0.00027 0.00035 0.00019 -0.00060 1.44409 -0.01133 0.74410 -0.85689 -1.20259 1.06971 0.27575 1.07046 -1.20217 -0.85709 0.74339 -0.01150 1.44395 -0.81397 15.30474 14.62433 15.31020 -0.81564 0.74465 -0.00166 1.20464 1.25514 -0.06489 1.25560 1.20383 -0.00156 0.74442 2.26774 2.26888 1.54313 0.75705 11.90987 -0.90928 -1.59975 19.09353 -0.94367 1.51124 -0.17571 0.22635 0.20135 -0.30762 0.43537 3.11326 3.58604 0.59788 0.78728 0.43233 -0.00021 0.51529 -0.00404 0.26551 -0.30576 -0.42912 0.38170 0.09840 0.38197 -0.42896 -0.30583 0.26526 -0.00410 0.51524 -0.29045 5.46111 5.21832 5.46306 -0.29104 0.26571 -0.00059 0.42985 0.44786 -0.02315 0.44803 0.42956 -0.00056 0.26563 0.80918 0.80959 0.55063 0.27013 4.24974 -0.32445 -0.57083 6.81305 -0.33673 0.53925 -0.06270 0.08077 0.07184 -0.10977 0.15535 1.11089 1.27959 0.21334 0.28092 0.15427 -0.00020 0.48170 -0.00378 0.24820 -0.28583 -0.40114 0.35682 0.09198 0.35707 -0.40100 -0.28589 0.24797 -0.00384 0.48165 -0.27151 5.10511 4.87815 5.10693 -0.27207 0.24839 -0.00056 0.40183 0.41867 -0.02164 0.41882 0.40156 -0.00052 0.24831 0.75644 0.75682 0.51473 0.25252 3.97271 -0.30330 -0.53362 6.36892 -0.31478 0.50410 -0.05861 0.07550 0.06716 -0.10261 0.14522 1.03847 1.19618 0.19943 0.26261 0.14421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 0.321023 -0.005503 -0.001394 -0.002482 0.011219 0.011566 0.010038 0.006544 0.010019 0.011495 0.011172 -0.002505 -0.001402 -0.005507 -0.005552 -0.079618 0.209105 -0.079313 -0.005596 -0.001672 -0.001075 0.000809 0.003164 0.002975 0.003151 0.000795 -0.001078 -0.001666 -0.001481 -0.001527 0.010148 0.012769 0.155970 0.022066 0.022990 -0.043374 -0.007464 -0.004366 0.002628 0.023658 0.013810 0.008039 0.002048 -0.000158 -0.005132 -0.002038 -0.000306 0.002624 0.022700 0.010474 0.005851 0.005917 0.006444 0.004956 -0.004395 -0.002723 -0.004380 0.005015 0.006493 0.005938 0.005858 0.010476 0.019674 0.164393 -0.117716 0.164139 0.019723 0.003952 0.002564 0.001620 -0.000696 -0.001466 -0.000684 0.001633 0.002567 0.003946 0.010115 0.010157 -0.004535 -0.019720 -0.070310 -0.019985 -0.025156 -0.103304 -0.022702 -0.004533 -0.010741 -0.014375 -0.007402 -0.008793 -0.002387 -0.009504 -0.009335 -0.002586 -0.001769 -0.001604 -0.343723 -0.004971 -0.004456 -0.003434 -0.017662 -0.016522 -0.005643 -0.003821 -0.005639 -0.016510 -0.017665 -0.003433 -0.004456 -0.004969 -0.014122 -0.084775 -0.091389 -0.084826 -0.014127 -0.002280 -0.001489 -0.002429 -0.002468 -0.001509 -0.002467 -0.002428 -0.001488 -0.002280 -0.008634 -0.008630 -0.005613 0.006951 -0.085660 -0.002081 0.002166 0.146679 0.030166 0.008899 0.008112 -0.009283 -0.006408 0.000754 0.000340 0.009662 0.014467 0.004624 0.002075 -0.001020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 -0.000123 0.001218 0.001943 0.006051 0.011948 0.014481 0.003665 -0.000010 -0.003696 -0.014489 -0.011946 -0.006034 -0.001927 -0.001183 0.010273 -0.081693 -0.000359 0.082227 -0.010224 -0.001316 0.000970 0.003257 0.002698 -0.000005 -0.002706 -0.003254 -0.000962 0.001327 0.010568 -0.010545 0.000003 0.000014 -0.000025 -0.000027 -0.000053 -0.000251 -0.000002 -0.000007 -0.000012 -0.000064 -0.000021 -0.000004 0.000002 0.000004 0.000007 0.000000 -0.000003 -0.000000 0.205457 0.000322 -0.000268 -0.000728 -0.009368 -0.008318 -0.002892 -0.001265 -0.002907 -0.008329 -0.009350 -0.000727 -0.000270 0.000319 -0.000059 -0.000075 -0.040335 -0.000035 -0.000068 -0.000120 -0.000109 -0.000583 -0.000887 -0.000817 -0.000891 -0.000583 -0.000109 -0.000119 -0.001419 -0.001428 -0.004278 -0.017107 -0.040212 0.008479 0.014571 0.163609 -0.004942 0.007899 0.003115 0.022154 0.008794 -0.001400 -0.003118 -0.012082 -0.008050 -0.000247 0.001588 -0.000626 -0.000501 0.000340 -0.000210 -0.002592 -0.003818 -0.003849 -0.000596 0.000002 0.000606 0.003901 0.003862 0.002596 0.000219 -0.000320 0.001859 0.012466 0.000032 -0.012272 -0.001829 0.000310 -0.000312 -0.000671 -0.000377 0.000001 0.000381 0.000675 0.000316 -0.000303 -0.002825 0.002856 0.000003 -0.000029 0.000036 -0.000014 -0.000044 -0.000431 -0.000064 -0.000019 -0.000025 -0.000024 -0.000009 -0.000015 -0.000002 -0.000011 -0.000025 -0.000009 -0.000006 -0.000001 -0.2733 0.0011 0.9619 0.001 1.0 -8.0E-4 0.9619 -7.0E-4 0.2733 -0.4021 0.0227 0.3794 19.205 -1.084 -18.121 6.853 -0.387 -6.466 6.406 -0.362 -6.044 1 Ni 61 0.9256 -0.0618 -0.3733 0.3707 -0.05 0.9274 0.076 0.9968 0.0234 -0.0057 -0.0049 0.0106 -0.767 -0.652 1.419 -0.274 -0.233 0.506 -0.256 -0.218 0.473 2 C 13 0.0838 0.0045 0.9965 0.9661 -0.2454 -0.0802 0.2442 0.9694 -0.0249 -0.0045 -0.0019 0.0063 -0.601 -0.25 0.851 -0.215 -0.089 0.304 -0.201 -0.084 0.284 3 C 13 0.8267 -0.4883 -0.2793 0.3403 0.0387 0.9395 0.448 0.8718 -0.1982 -0.0058 -0.0038 0.0096 -0.78 -0.511 1.29 -0.278 -0.182 0.46 -0.26 -0.17 0.43 4 C 13 0.2795 0.0121 0.9601 -0.5756 0.8024 0.1575 0.7685 0.5966 -0.2313 -0.0204 -0.0029 0.0233 -2.743 -0.386 3.128 -0.979 -0.138 1.116 -0.915 -0.129 1.044 5 C 13 0.2672 -0.0067 0.9636 -0.575 0.8013 0.165 0.7733 0.5982 -0.2102 -0.0188 -0.0062 0.025 -2.523 -0.836 3.359 -0.9 -0.298 1.198 -0.842 -0.279 1.12 6 C 13 0.1887 -0.0608 0.9801 -0.2136 0.9716 0.1014 0.9585 0.2285 -0.1704 -0.0062 -0.0053 0.0114 -0.827 -0.706 1.533 -0.295 -0.252 0.547 -0.276 -0.236 0.511 7 C 13 0.1194 -4.0E-4 0.9928 0.0011 1.0 3.0E-4 0.9928 -0.0011 -0.1194 -0.004 -0.0027 0.0067 -0.533 -0.365 0.899 -0.19 -0.13 0.321 -0.178 -0.122 0.3 8 C 13 0.1898 0.0603 0.98 0.2155 0.9712 -0.1015 0.9579 -0.2305 -0.1714 -0.0062 -0.0053 0.0114 -0.827 -0.706 1.534 -0.295 -0.252 0.547 -0.276 -0.236 0.512 9 C 13 0.2672 0.0047 0.9636 0.577 0.8001 -0.1639 0.7718 -0.5998 -0.2111 -0.0188 -0.0062 0.025 -2.523 -0.836 3.359 -0.9 -0.298 1.199 -0.841 -0.279 1.12 10 C 13 0.2787 -0.0141 0.9603 0.5777 0.8012 -0.156 0.7672 -0.5982 -0.2315 -0.0204 -0.0029 0.0233 -2.742 -0.385 3.128 -0.978 -0.138 1.116 -0.915 -0.129 1.043 11 C 13 0.8279 0.4868 -0.2785 0.3397 -0.04 0.9397 -0.4463 0.8726 0.1985 -0.0058 -0.0038 0.0096 -0.779 -0.511 1.29 -0.278 -0.182 0.46 -0.26 -0.17 0.43 12 C 13 0.0841 -0.0054 0.9964 0.9666 0.2435 -0.0803 -0.2422 0.9699 0.0257 -0.0045 -0.0019 0.0063 -0.601 -0.25 0.851 -0.214 -0.089 0.304 -0.201 -0.083 0.284 13 C 13 0.9263 0.0603 -0.3719 0.3694 0.0479 0.928 -0.0738 0.997 -0.0221 -0.0057 -0.0049 0.0106 -0.767 -0.652 1.419 -0.274 -0.233 0.506 -0.256 -0.217 0.473 14 C 13 0.1091 -0.0872 0.9902 0.9363 -0.3256 -0.1319 0.3339 0.9415 0.0461 -0.0143 -0.0091 0.0234 -1.918 -1.223 3.141 -0.684 -0.437 1.121 -0.64 -0.408 1.048 15 C 13 0.9397 0.293 -0.1764 0.1814 0.0103 0.9833 -0.29 0.956 0.0435 -0.1051 -0.0847 0.1897 -4.053 -3.265 7.318 -1.446 -1.165 2.611 -1.352 -1.089 2.441 16 N 14 0.0012 1.0 6.0E-4 0.1308 -7.0E-4 0.9914 0.9914 -0.0011 -0.1308 -0.1177 -0.0967 0.2144 -4.54 -3.73 8.27 -1.62 -1.331 2.951 -1.514 -1.244 2.759 17 N 14 0.9391 -0.2948 -0.1766 0.1814 -0.0114 0.9833 0.2919 0.9555 -0.0427 -0.1051 -0.0847 0.1898 -4.054 -3.266 7.321 -1.447 -1.165 2.612 -1.352 -1.09 2.442 18 N 14 0.1088 0.0859 0.9903 0.937 0.3238 -0.1311 -0.332 0.9422 -0.0453 -0.0143 -0.0091 0.0234 -1.918 -1.224 3.142 -0.684 -0.437 1.121 -0.64 -0.408 1.048 19 C 13 0.1516 -0.0171 0.9883 0.9643 0.2222 -0.1441 -0.2172 0.9748 0.0502 -0.0023 -0.002 0.0043 -1.229 -1.045 2.274 -0.439 -0.373 0.811 -0.41 -0.348 0.758 20 H 1 0.1593 0.0377 0.9865 0.957 -0.2512 -0.1449 0.2424 0.9672 -0.076 -0.0015 -0.0013 0.0028 -0.81 -0.7 1.511 -0.289 -0.25 0.539 -0.27 -0.234 0.504 21 H 1 0.0708 0.1047 0.992 0.7509 -0.6603 0.0161 0.6567 0.7437 -0.1253 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-N141 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Ni_32a_31_VAC/Ni_32a_31_VAC.com auto generated 2 3 Version=ES64L-G09RevE.01 State=3-A HF=-1438.9281069 S2=2.005111 S2-1=0. 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