Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 153 C1[X(C28H18CoN6)] UTPSSh Gen SP #p guess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 479.27299999999985 0 4 AuxInfo=1/0/N:2,3,20,19,7,8,14,13,23,5,17,11,24,4,21,6,18,9,15,12,25,22,10,16;43,44,42,45,40,39,41,46,38,47;1/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21-1,22-1,23-1,24-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;/rA:53CoC3C3C3C3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3NC3C3NHHHHHHHHHHHHN2C3C3C3C3C3C3C3C3N2HHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s1s6s9;s9;s11;s12;s13;s14;s1s12s15;s15;s17;s18;s19;s20;s1s18s21;s21;s2s23;s1s4s24;s2;s3;s5;s7;s8;s11;s13;s14;s17;s19;s20;s23;;s38;s39;s40;s41;s42;s43;s44;s41s45;s38s46;s39;s40;s42;s43;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423001/Gau-91706.inp" -scrdir="/localscratch/423001/" chk=Co_41a_1_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/Co_41a_1_VAC/Co_41a_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 59 12 12 12 12 12 12 12 12 14 12 12 12 12 12 14 12 12 12 12 12 14 12 12 14 1 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 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 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 7 0 0 0 0 0 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 2 0 0 2 1 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 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= 21115 NPrTT= 119997 LenC2= 16773 LenP2D= 52780. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 619 RedAO= T EigKep= 4.98D-05 NBF= 619 NBsUse= 619 1.00D-06 EigRej= -1.00D+00 NBFU= 619 (5D, 7F) 26 27 28 29 30 31 32 33 34 35 36 37 48 49 50 51 52 53 6-31g(d,p) 2 3 4 5 6 7 8 9 11 12 13 14 15 17 18 19 20 21 23 24 39 40 41 42 43 44 45 46 6-31g(d) 1 lanl2dz F 1 1.0 2.7800000000e+00 1.0000000000e+00 10 16 22 25 38 47 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 7 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 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 7 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 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 7 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 7 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 489 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 53 53 53 1.00e+00 60 F C28H18CoN6(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 0 479.27299999999985 AuxInfo=1/0/N:2,3,20,19,7,8,14,13,23,5,17,11,24,4,21,6,18,9,15,12,25,22,10,16;43,44,42,45,40,39,41,46,38,47;1/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21-1,22-1,23-1,24-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2;/rA:53CoC3C3C3C3C3C3C3C3NC3C3C3C3C3NC3C3C3C3C3NC3C3NHHHHHHHHHHHHN2C3C3C3C3C3C3C3C3N2HHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s1s6s9;s9;s11;s12;s13;s14;s1s12s15;s15;s17;s18;s19;s20;s1s18s21;s21;s2s23;s1s4s24;s2;s3;s5;s7;s8;s11;s13;s14;s17;s19;s20;s23;;s38;s39;s40;s41;s42;s43;s44;s41s45;s38s46;s39;s40;s42;s43;s44;s45;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1294864 0.1086246 0.1062894 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= 648 652 655 655 655 MxSgAt= 53 MxSgA2= 53. 1 open 1 1 1 -1551.54641416559 -1551.54765493431 -0.001240768719 -1551.55491030208 -0.007255367769 -1551.55643277640 -0.001522474317 -1551.55709210087 -0.000659324473 -1551.55729019407 -0.000198093201 -1551.55730021820 -0.000010024125 -1551.55730238763 -0.000002169435 -1551.55730303209 -0.000000644456 -1551.55730331302 -0.000000280937 -1551.55730350092 -0.000000187901 -1551.55730356314 -0.000000062217 -1551.55730359802 -0.000000034876 -1551.55730362608 -0.000000028062 -1551.55730366449 -0.000000038408 -1551.55730379483 -0.000000130339 -1551.55730390655 -0.000000111724 -1551.55730396944 -0.000000062892 -1551.55730398730 -0.000000017854 -1551.55730401881 -0.000000031518 -1551.55730407505 -0.000000056235 -1551.55730418893 -0.000000113879 -1551.55730429506 -0.000000106134 -1551.55730434732 -0.000000052257 -1551.55730436245 -0.000000015134 -1551.55730436728 -0.000000004823 -1551.55730436788 -0.000000000599 -1551.55730436798 -0.000000000102 -1551.55730436810 -0.000000000122 -1551.55730436810 -0.000000000005 -1551.55730436812 -0.000000000021 -1551.55730436813 -0.000000000004 -1551.55730436815 -0.000000000021 -1551.55730436814 0.000000000009 -1551.55730437 34 3.7565 1.483995801891e+03 -1.126928558463e+04 4.405432396205e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1336032 IEndB= 1336032 NGot= 13421772800 MDV= 13420874615 LenX= 13420874615 LenY= 13420440993 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. 3.7565 alpha 117 118 119 120 121 122 123 124 125 126 127 128 129 O O O O O O O O V V V V V -0.236124 -0.218282 -0.215256 -0.211364 -0.207711 -0.171785 -0.167480 -0.164278 -0.100580 -0.073562 -0.073170 -0.058225 -0.021020 2.330233 2.724532 1.473197 1.688691 2.438068 1.254961 5.247354 1.568161 1.668326 1.477025 1.496491 1.504350 1.417165 beta 117 118 119 120 121 122 123 124 125 126 127 128 129 O O O O O V V V V V V V V -0.212317 -0.203172 -0.192070 -0.171638 -0.165715 -0.102815 -0.079786 -0.072223 -0.059355 -0.041007 -0.036837 -0.020690 -0.018324 1.424563 6.600783 4.653612 1.250968 1.522229 1.846690 2.189860 1.556467 1.725952 5.494811 6.283808 1.417212 1.575107 1.483995801891D+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 Co C C C C C C C C N C C C C C N C C C C C N C C N H 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 59 13 13 13 13 13 13 13 13 14 13 13 13 13 13 14 13 13 13 13 13 14 13 13 14 1 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 0.00001 0.00498 0.00208 0.00372 -0.00057 0.00388 0.00210 0.00490 0.00274 0.08654 0.00066 0.00261 0.00463 0.00225 0.00362 0.08699 0.00012 0.00350 0.00225 0.00473 0.00292 0.08691 0.00039 0.00305 0.08663 0.00010 0.00025 -0.00006 0.00026 0.00009 -0.00013 0.00012 0.00026 -0.00011 0.00024 0.00013 -0.00011 0.08257 0.00130 0.00079 -0.00003 -0.00007 0.00015 -0.00001 0.00009 0.00299 0.00766 0.00017 0.00024 0.00001 -0.00002 0.00003 -0.00000 0.00189 1.86796 0.77993 1.39366 -0.21543 1.45284 0.78538 1.83600 1.02546 9.32096 0.24686 0.97658 1.73475 0.84162 1.35711 9.36895 0.04580 1.31205 0.84177 1.77273 1.09267 9.36080 0.14528 1.14324 9.33002 0.15245 0.36881 -0.08302 0.38158 0.12986 -0.19865 0.17174 0.38110 -0.16563 0.36498 0.18849 -0.16647 8.89322 0.48618 0.29508 -0.01252 -0.02679 0.05784 -0.00248 0.03353 1.12091 0.82541 0.25612 0.36194 0.01355 -0.02799 0.04763 -0.00461 0.00067 0.66653 0.27830 0.49729 -0.07687 0.51841 0.28024 0.65513 0.36591 3.32595 0.08809 0.34847 0.61900 0.30031 0.48425 3.34307 0.01634 0.46817 0.30037 0.63256 0.38989 3.34017 0.05184 0.40794 3.32918 0.05440 0.13160 -0.02963 0.13616 0.04634 -0.07088 0.06128 0.13599 -0.05910 0.13023 0.06726 -0.05940 3.17332 0.17348 0.10529 -0.00447 -0.00956 0.02064 -0.00088 0.01197 0.39997 0.29453 0.09139 0.12915 0.00483 -0.00999 0.01699 -0.00165 0.00063 0.62308 0.26016 0.46488 -0.07186 0.48462 0.26198 0.61242 0.34206 3.10914 0.08234 0.32575 0.57865 0.28074 0.45268 3.12515 0.01528 0.43765 0.28078 0.59132 0.36448 3.12243 0.04846 0.38134 3.11216 0.05085 0.12302 -0.02769 0.12728 0.04332 -0.06626 0.05728 0.12712 -0.05525 0.12174 0.06287 -0.05553 2.96646 0.16217 0.09843 -0.00418 -0.00894 0.01929 -0.00083 0.01119 0.37389 0.27533 0.08543 0.12073 0.00452 -0.00934 0.01589 -0.00154 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 0.129620 0.001655 -0.008230 -0.003922 -0.007739 -0.005481 -0.008010 0.002195 -0.020856 -0.052160 -0.008119 -0.019026 0.000255 -0.006660 -0.001010 -0.028874 -0.000018 -0.002467 -0.006276 0.000852 -0.018805 -0.027131 -0.009298 -0.021499 -0.053464 -0.003011 -0.002223 -0.002640 -0.002171 -0.002940 -0.004808 -0.002660 -0.001397 -0.000934 -0.001332 -0.002605 -0.004807 0.087058 -0.001631 0.004187 0.003980 0.002499 0.001546 0.003099 0.005203 0.012249 0.029124 -0.009914 0.000073 0.001209 0.001347 0.002006 0.005215 -0.195227 -0.001573 0.004360 0.016356 0.015696 0.017719 0.003884 -0.002306 -0.009133 0.019077 -0.010079 -0.010539 -0.001069 0.002956 0.012188 -0.000705 0.009848 0.013452 0.002567 -0.001739 -0.011445 -0.004381 -0.009780 -0.008795 0.023545 -0.001541 0.002748 0.007107 0.002598 -0.001685 -0.004720 -0.001725 0.001901 0.005603 0.001804 -0.001878 -0.004655 -0.016103 0.016616 0.002773 -0.001300 -0.000200 -0.001310 -0.001175 -0.002948 -0.005052 -0.016157 0.024515 0.003064 0.000072 -0.000549 -0.000980 -0.002445 0.065607 -0.000082 0.003871 -0.012433 -0.007958 -0.012238 0.004126 0.000111 0.029989 0.033083 0.018198 0.029565 0.000814 0.003704 -0.011178 0.029579 -0.009830 -0.010985 0.003709 0.000886 0.030250 0.031512 0.019077 0.030293 0.029919 0.004551 -0.000525 -0.004467 -0.000427 0.004625 0.009527 0.004384 -0.000503 -0.004669 -0.000471 0.004483 0.009462 -0.070955 -0.014985 -0.006960 -0.002679 -0.002299 -0.000236 -0.001924 -0.002255 -0.007197 -0.012967 -0.014602 -0.003137 -0.001281 -0.000798 -0.001026 -0.002770 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 0.237771 0.002375 -0.007215 -0.011046 -0.010961 -0.009644 -0.007327 0.002151 -0.006153 -0.028229 0.001535 -0.007776 0.001520 -0.007729 -0.015691 -0.044174 -0.012305 -0.014617 -0.007775 0.001239 -0.007849 -0.044175 0.000567 -0.005959 -0.026886 -0.000625 -0.002526 -0.005074 -0.002550 -0.000654 -0.000062 -0.000897 -0.003084 -0.006277 -0.003117 -0.000916 -0.000092 0.104283 0.018660 0.008506 0.004593 0.002110 0.001163 0.000665 0.000116 0.006120 0.007473 0.012135 0.004224 0.001802 0.000828 0.000149 -0.001228 0.182238 0.003688 0.003847 0.004472 0.000006 -0.004552 -0.004326 -0.003718 -0.008001 -0.043359 0.002224 0.005002 0.004684 0.003695 0.007289 0.075773 0.000095 -0.007341 -0.004147 -0.004895 -0.007265 -0.076306 -0.002373 0.005991 0.042804 0.001420 0.001446 -0.000028 -0.001523 -0.001503 0.000545 0.002107 0.001858 -0.000026 -0.001932 -0.002206 -0.000757 0.000012 -0.000005 0.000212 0.000013 0.000040 0.000010 0.000034 0.000031 0.000097 -0.000884 0.000008 0.000055 0.000037 0.000025 0.000012 -0.000036 0.110827 -0.008625 -0.007901 -0.012258 0.000247 0.012761 0.007734 0.008441 0.010639 0.123556 0.000902 -0.012605 -0.007878 -0.007938 -0.010656 -0.105802 0.000105 0.010831 0.007708 0.007864 0.011148 0.105880 -0.001301 -0.012170 -0.124125 -0.003798 -0.003398 0.000068 0.003415 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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)|(A)|(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-N70 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Co_41a_1_VAC/Co_41a_1_VAC.com auto generated 0 4 Version=ES64L-G09RevE.01 State=4-A HF=-1551.5573044 S2=3.756457 S2-1=0. 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