Gaussian 09 8-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 180 C1[X(C31H23CoN7)] UM06L Gen SP #pguess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=readscf=xqc um06l pop=(regular, npa) 529.3117999999998 2 4 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;36,37,35,38,33,32,34,39,31,40;52,53,51,54,49,48,50,55,47,56;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;;/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;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;/rA:62CoC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHH/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;s1;s31;s32;s33;s34;s35;s36;s37;s34s38;s31s39;s32;s33;s35;s36;s37;s38;s1;s47;s48;s49;s50;s51;s52;s53;s50s54;s47s55;s48;s49;s51;s52;s53;s54;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/418166/Gau-20197.inp" -scrdir="/localscratch/418166/" chk=Co_3a1_1_VAC_HSm06l.chk nprocshared=40 mem=100GB #p guess=read Integral=UltraFine gen scrf=(smd, solvent=h2o) pseudo=re 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=1,70=32201,72=1,74=-53,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=1/2,8 6/28=1,40=-1/1,7 99/5=1,9=1/99 /home/michael/molsimp_comfiles/Co_3a1_1_VAC/Co_3a1_1_VAC.com auto gene 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 59 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 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 58.9331978 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 7 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 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 2 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 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= 28203 NPrTT= 156729 LenC2= 20837 LenP2D= 62840. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 704 RedAO= T EigKep= 3.93D-05 NBF= 704 NBsUse= 704 1.00D-06 EigRej= -1.00D+00 NBFU= 704 (5D, 7F) 20 21 22 23 24 25 26 27 28 29 30 41 42 43 44 45 46 57 58 59 60 61 62 6-31g(d,p) 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 32 33 34 35 36 37 38 39 48 49 50 51 52 53 54 55 6-31g(d) 1 lanl2dz F 1 1.0 2.7800000000e+00 1.0000000000e+00 16 17 18 31 40 47 56 6-31+g(d) 1 27 17 D and up 1 2 2 434.1076104 78.8402758 19.6037749 -10.00000000 -66.72402760 -11.71922430 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 151.2307582 169.6790026 64.9909423 12.5076287 3.00000000 20.15531100 413.37622440 133.87277050 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 92.7319924 121.1910183 48.6265909 11.9966971 5.00000000 6.18923530 326.32159190 73.87889700 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 7 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 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 1 No pseudopotential on this center. 42 1 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 7 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 7 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 559 IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 62 62 62 1.00e+00 60 T PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 C31H23CoN7(2+,4) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 529.3117999999998 AuxInfo=1/0/N:3,13,2,14,8,4,12,7,9,19,15,5,11,6,10,18,16,17;36,37,35,38,33,32,34,39,31,40;52,53,51,54,49,48,50,55,47,56;1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);;;/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;2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;/rA:62CoC3C3C3C3C3C3C3C3C3C3C3C3C3C3NNNC3HHHHHHHHHHHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3C3C3C3N2HHHHHH/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;s1;s31;s32;s33;s34;s35;s36;s37;s34s38;s31s39;s32;s33;s35;s36;s37;s38;s1;s47;s48;s49;s50;s51;s52;s53;s50s54;s47s55;s48;s49;s51;s52;s53;s54;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1128076 0.0690840 0.0654076 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 699 702 705 706 706 MxSgAt= 62 MxSgA2= 62. 1 open 1 1 1 -1723.18033308812 -1723.18524428075 -0.004911192632 -1723.18734724101 -0.002102960259 -1723.12724875259 0.060098488422 -1723.19315312200 -0.065904369418 -1723.19967054217 -0.006517420165 -1723.19979566991 -0.000125127739 -1723.19980452607 -0.000008856166 -1723.19980646139 -0.000001935321 -1723.19980690558 -0.000000444191 -1723.19980725170 -0.000000346116 -1723.19980740264 -0.000000150942 -1723.19980657594 0.000000826707 -1723.19980608358 0.000000492359 -1723.19980604020 0.000000043376 -1723.19980605648 -0.000000016279 -1723.19980608011 -0.000000023630 -1723.19980608348 -0.000000003367 -1723.19980604526 0.000000038220 -1723.19980605199 -0.000000006734 -1723.19980606484 -0.000000012844 -1723.19980601723 0.000000047606 -1723.19980601218 0.000000005050 -1723.19980601227 -0.000000000086 -1723.19980601226 0.000000000001 -1723.19980601226 0.000000000008 -1723.19980601226 0.000000000001 -1723.19980601 27 3.7790 1.654869404369e+03 -1.281602678079e+04 5.004432581941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1715396 IEndB= 1715396 NGot= 13421772800 MDV= 13420620385 LenX= 13420620385 LenY= 13420061629 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. 3.7790 alpha 131 132 133 134 135 136 137 138 139 140 141 142 143 O O O O O O O O V V V V V -0.258699 -0.258204 -0.242191 -0.235259 -0.233183 -0.232280 -0.231871 -0.199686 -0.114177 -0.113304 -0.108964 -0.098762 -0.068950 2.877804 2.985041 2.256904 4.418588 1.277889 1.246029 1.326666 4.962151 1.684432 1.752463 1.670171 1.481071 1.532852 beta 131 132 133 134 135 136 137 138 139 140 141 142 143 O O O O O V V V V V V V V -0.233723 -0.232701 -0.232543 -0.201471 -0.196938 -0.156972 -0.134655 -0.113452 -0.111266 -0.105996 -0.098001 -0.076646 -0.068152 1.293623 1.257319 1.244235 6.925923 6.773289 7.111956 6.750780 1.714060 1.898322 1.840079 1.516658 6.471835 1.567233 1.654869404369D+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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 Co 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 N C C C C C C C C N H H H H H H N C C C C C C C C N H H H H H H 59 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 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 0.00000 0.00534 -0.00172 0.00200 -0.00302 -0.00480 0.00355 -0.00207 0.00354 -0.00487 -0.00325 0.00203 -0.00175 0.00538 0.00046 0.10347 0.12524 0.10424 0.00050 0.00046 0.00031 0.00057 0.00080 0.00032 0.00080 0.00057 0.00031 0.00045 0.00217 0.00213 0.08747 -0.00102 0.00124 -0.00117 0.00082 -0.00089 0.00047 -0.00069 0.00600 0.01976 0.00023 0.00021 -0.00002 0.00010 0.00001 0.00008 0.08964 -0.00084 0.00144 -0.00122 0.00089 -0.00095 0.00049 -0.00072 0.00641 0.02237 0.00029 0.00021 -0.00002 0.00011 0.00001 0.00009 0.00084 2.00133 -0.64368 0.74871 -1.13324 -1.80039 1.33211 -0.77422 1.32731 -1.82640 -1.21740 0.76181 -0.65440 2.01551 0.17265 11.14424 13.48836 11.22735 0.18837 0.68076 0.46138 0.84212 1.18674 0.47956 1.19321 0.84744 0.46722 0.66503 3.23335 3.18089 9.42104 -0.38169 0.46482 -0.43936 0.30639 -0.33484 0.17791 -0.25683 2.24898 2.12828 0.34889 0.30994 -0.03382 0.15442 0.01133 0.12391 9.65448 -0.31590 0.53891 -0.45887 0.33240 -0.35504 0.18463 -0.26907 2.40178 2.40887 0.43573 0.31413 -0.03147 0.16327 0.01029 0.12991 0.00030 0.71412 -0.22968 0.26716 -0.40437 -0.64242 0.47533 -0.27626 0.47362 -0.65170 -0.43440 0.27183 -0.23351 0.71918 0.06161 3.97654 4.81298 4.00620 0.06722 0.24291 0.16463 0.30049 0.42346 0.17112 0.42577 0.30239 0.16672 0.23730 1.15374 1.13502 3.36166 -0.13620 0.16586 -0.15677 0.10933 -0.11948 0.06348 -0.09164 0.80249 0.75942 0.12449 0.11059 -0.01207 0.05510 0.00404 0.04421 3.44496 -0.11272 0.19230 -0.16373 0.11861 -0.12669 0.06588 -0.09601 0.85701 0.85955 0.15548 0.11209 -0.01123 0.05826 0.00367 0.04636 0.00028 0.66757 -0.21471 0.24974 -0.37801 -0.60054 0.44434 -0.25825 0.44274 -0.60922 -0.40608 0.25411 -0.21829 0.67230 0.05759 3.71732 4.49923 3.74504 0.06283 0.22708 0.15390 0.28090 0.39585 0.15996 0.39801 0.28267 0.15585 0.22183 1.07853 1.06103 3.14252 -0.12732 0.15505 -0.14655 0.10220 -0.11169 0.05935 -0.08567 0.75018 0.70992 0.11638 0.10338 -0.01128 0.05151 0.00378 0.04133 3.22039 -0.10537 0.17976 -0.15306 0.11088 -0.11843 0.06159 -0.08975 0.80115 0.80351 0.14535 0.10478 -0.01050 0.05446 0.00343 0.04333 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -2.587713 -0.006449 -0.015099 -0.005669 -0.032095 -0.038904 -0.006684 -0.019501 -0.006695 -0.038930 -0.032219 -0.005557 -0.015193 -0.006400 -0.032989 -0.095983 -0.116989 -0.096467 -0.032930 -0.003540 -0.002195 -0.003522 -0.003696 -0.002336 -0.003687 -0.003504 -0.002195 -0.003548 -0.015527 -0.015373 0.144697 0.026724 0.009434 0.009980 0.002191 0.004274 0.001070 0.004143 0.014298 0.043362 0.013780 0.005152 0.002504 0.001008 0.000851 0.000844 0.146761 0.028074 0.009788 0.010574 0.002034 0.004523 0.000881 0.004071 0.014626 0.043860 0.015258 0.005442 0.002568 0.000979 0.000746 0.000505 1.216916 -0.004114 0.006408 0.005732 0.031190 0.041042 0.015503 0.014073 0.007448 0.009723 0.004167 -0.007232 0.002205 -0.008332 0.006067 -0.123046 0.213272 0.013615 -0.007857 -0.002785 0.000617 0.004982 0.006847 0.002825 0.001024 -0.001964 -0.001288 -0.000041 0.011973 -0.012746 -0.087085 -0.004111 -0.006783 -0.000263 -0.003030 0.001953 -0.000899 0.002569 -0.006558 0.001199 -0.000848 -0.002243 -0.001303 -0.000202 0.000175 0.002252 -0.080836 -0.008373 -0.006447 -0.001500 -0.002373 0.000855 -0.000547 0.001581 -0.005973 -0.004956 -0.004453 -0.002620 -0.001287 -0.000215 0.000182 0.001990 1.370797 0.010562 0.008691 -0.000064 0.000906 -0.002138 -0.008820 0.005428 -0.000753 0.029207 0.028052 0.012788 0.012988 0.014731 0.026922 0.219030 -0.096283 0.082852 0.040787 0.006325 0.001578 -0.001460 -0.003150 -0.000490 0.002663 0.005469 0.003483 0.003589 0.003554 0.028119 -0.057612 -0.022613 -0.002651 -0.009717 0.000838 -0.006227 -0.000170 -0.006712 -0.007740 -0.044561 -0.012932 -0.002910 -0.001201 -0.000805 -0.001026 -0.003095 -0.065925 -0.019701 -0.003341 -0.009074 0.000339 -0.005378 -0.000333 -0.005653 -0.008653 -0.038904 -0.010804 -0.002822 -0.001281 -0.000764 -0.000929 -0.002495 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 0.078734 0.001076 0.001355 0.000949 0.003934 0.003491 0.000309 0.000799 -0.000265 -0.000165 -0.001091 -0.000291 0.000484 0.000541 0.002897 0.001816 -0.000414 0.016213 0.001552 0.000158 0.000290 0.000604 0.000400 0.000050 -0.000207 -0.000231 0.000053 0.000409 0.001770 -0.000196 0.026523 -0.014108 -0.001413 0.001479 0.000886 0.001263 0.002213 0.004603 0.009192 0.019322 -0.018383 -0.002511 0.000074 0.000655 0.001658 0.004797 -0.038111 0.010679 0.000510 -0.002074 -0.001030 -0.001552 -0.002161 -0.004710 -0.010234 -0.021545 0.015378 0.001880 -0.000291 -0.000690 -0.001625 -0.004560 -0.226735 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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) GINC-N281 CRAIGMI 2019-10-08T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Co_3a1_1_VAC/Co_3a1_1_VAC.com auto generated 2 4 Version=ES64L-G09RevE.01 State=4-A HF=-1723.199806 S2=3.778956 S2-1=0. 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