Gaussian 09 17-Oct-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 162 C1[X(C26H20CrN5O4)] UTPSSh Gen SP #pguess=read gen pseudo=read scf=xqc utpssh pop=(regular, npa) 498.3053999999998 0 4 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;35,36,34,37,32,31,33,38,30,39;49,48,50,47,51,46;1;27,28/E:;;(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:56CrOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHOOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;s1;s27;s28;s1;s30;s31;s32;s33;s34;s35;s36;s33s37;s30s38;s31;s32;s34;s35;s36;s37;s1;s46;s47;s48;s49;s46s50;s47;s48;s49;s50;s51;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/423318/Gau-66195.inp" -scrdir="/localscratch/423318/" chk=Cr_3a1_9_OOH_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/Cr_3a1_9_OOH/Cr_3a1_9_OOH.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 52 16 12 12 12 12 12 12 12 14 12 12 12 12 12 16 12 14 1 1 1 1 1 1 1 1 16 16 1 14 12 12 12 12 12 12 12 12 14 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 51.9405097 15.9949146 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 15.9949146 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 2 1 1 1 1 1 1 1 1 0 0 1 2 0 0 0 0 0 0 0 0 2 1 1 1 1 1 1 2 0 0 0 0 0 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 (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= 23871 NPrTT= 132033 LenC2= 18570 LenP2D= 57067. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 655 RedAO= T EigKep= 3.57D-05 NBF= 655 NBsUse= 655 1.00D-06 EigRej= -1.00D+00 NBFU= 655 (5D, 7F) 19 20 21 22 23 24 25 26 29 40 41 42 43 44 45 52 53 54 55 56 6-31g(d,p) 3 4 5 6 7 8 9 11 12 13 14 15 17 31 32 33 34 35 36 37 38 47 48 49 50 51 6-31g(d) 1 lanl2dz F 1 1.0 1.9410000000e+00 1.0000000000e+00 2 16 27 28 6-31+g(d) 10 18 30 39 46 6-31+g(d) 1 24 14 D and up 1 2 2 329.2720539 59.5487597 14.8265966 -10.00000000 -57.94093980 -10.26232850 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 2 100.0260653 67.8468124 34.6771006 7.6757005 7.2077427 3.00000000 25.25345990 210.64723660 235.28195870 -152.53434610 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 2 47.9723321 59.6224873 26.0432600 6.5582692 6.1268236 5.00000000 5.63902660 164.83621980 106.01680180 -69.85854680 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 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 8 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 7 No pseudopotential on this center. 19 1 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 8 No pseudopotential on this center. 28 8 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 7 No pseudopotential on this center. 31 6 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 7 No pseudopotential on this center. 40 1 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 7 No pseudopotential on this center. 47 6 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 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 513 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 56 56 56 1.00e+00 60 F C26H20CrN5O4(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 0 498.3053999999998 AuxInfo=1/1/N:6,5,13,7,12,4,14,8,11,3,15,17,9,10,18,2,16;35,36,34,37,32,31,33,38,30,39;49,48,50,47,51,46;1;27,28/E:;;(2,3)(4,5);;(1,2)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15-1,16-1,17-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.2;1.3,2.3,3.3,4.3,5.3,6-1;;/rA:56CrOC3C3C3C3C3C3C3NC3C3C3C3C3OC3NHHHHHHHHOOHNC3C3C3C3C3C3C3C3N2HHHHHHNC3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s11s15;s1s9s17;s4;s5;s6;s7;s10;s12;s13;s14;s1;s27;s28;s1;s30;s31;s32;s33;s34;s35;s36;s33s37;s30s38;s31;s32;s34;s35;s36;s37;s1;s46;s47;s48;s49;s46s50;s47;s48;s49;s50;s51;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1414118 0.0906432 0.0821419 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= 668 668 671 674 674 MxSgAt= 56 MxSgA2= 56. 1 open 1 1 1 -1663.88129158521 -1663.83971156149 0.041580023724 -1663.86787540199 -0.028163840500 -1663.90017431819 -0.032298916208 -1663.90885226790 -0.008677949710 -1663.90958104997 -0.000728782065 -1663.91024080426 -0.000659754289 -1663.91032592961 -0.000085125349 -1663.91037081914 -0.000044889531 -1663.91041140459 -0.000040585453 -1663.91046159673 -0.000050192138 -1663.91050971766 -0.000048120934 -1663.91053712500 -0.000027407339 -1663.91054202150 -0.000004896502 -1663.91054256757 -0.000000546063 -1663.91054261711 -0.000000049547 -1663.91054263177 -0.000000014653 -1663.91054263713 -0.000000005360 -1663.91054263997 -0.000000002847 -1663.91054264070 -0.000000000729 -1663.91054264058 0.000000000120 -1663.91054264069 -0.000000000112 -1663.91054264073 -0.000000000035 -1663.91054264072 0.000000000005 -1663.91054264 24 3.7952 1.610442522610e+03 -1.211372247467e+04 4.717052484543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 1487972 IEndB= 1487972 NGot= 13421772800 MDV= 13420772773 LenX= 13420772773 LenY= 13420289053 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. 3.7952 alpha 123 124 125 126 127 128 129 130 131 132 133 134 135 O O O O O O O O V V V V V -0.234129 -0.233872 -0.206239 -0.193077 -0.186068 -0.175497 -0.163149 -0.154316 -0.111533 -0.067861 -0.049853 -0.044342 -0.042357 3.608146 3.754602 1.434021 3.890049 3.219933 2.288864 2.010781 2.867577 1.737065 1.531761 1.684219 1.785550 5.279714 beta 123 124 125 126 127 128 129 130 131 132 133 134 135 O O O O O V V V V V V V V -0.206781 -0.195064 -0.186457 -0.163214 -0.161199 -0.114056 -0.071097 -0.061542 -0.045182 -0.027516 -0.026034 -0.021997 -0.012899 1.333562 2.545279 1.569789 2.032302 2.312434 1.713914 1.687975 1.827906 1.638580 1.526886 1.588603 3.905849 4.267691 1.610442522610D+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 Cr O C C C C C C C N C C C C C O C N H H H H H H H H O O H N C C C C C C C C N H H H H H H N C C C C C H H H H H 53 17 13 13 13 13 13 13 13 14 13 13 13 13 13 17 13 14 1 1 1 1 1 1 1 1 17 17 1 14 13 13 13 13 13 13 13 13 14 1 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 -0.00001 -0.00200 0.00158 -0.00023 -0.00027 0.00134 0.00081 0.00295 0.00451 0.00066 -0.00167 0.00170 -0.00115 -0.00021 0.00259 -0.00394 0.00094 -0.03402 -0.00014 -0.00019 -0.00021 -0.00003 -0.00040 -0.00017 -0.00002 -0.00014 0.03190 0.01142 0.00072 -0.03469 0.00064 -0.00156 0.00102 -0.00059 0.00063 -0.00038 0.00054 -0.00127 0.00403 -0.00024 -0.00001 0.00005 -0.00007 0.00002 -0.00005 -0.03793 0.00341 -0.00206 0.00187 -0.00215 0.00283 -0.00057 0.00002 -0.00021 -0.00001 -0.00048 0.00074 0.40404 0.59344 -0.08526 -0.10164 0.50308 0.30498 1.10385 1.69039 0.07104 -0.62603 0.63708 -0.42983 -0.07812 0.96948 0.79570 0.35300 -3.66377 -0.20537 -0.27677 -0.31359 -0.04306 -0.58879 -0.25227 -0.03589 -0.20138 -6.44555 -2.30834 1.07875 -3.73580 0.24156 -0.58338 0.38192 -0.22134 0.23604 -0.14205 0.20219 -0.47717 0.43422 -0.35414 -0.01427 0.06852 -0.09747 0.03066 -0.07040 -4.08502 1.27903 -0.77018 0.69907 -0.80425 1.05869 -0.84761 0.03426 -0.30625 -0.01544 -0.71972 0.00026 0.14417 0.21175 -0.03042 -0.03627 0.17951 0.10882 0.39388 0.60317 0.02535 -0.22338 0.22733 -0.15337 -0.02787 0.34593 0.28392 0.12596 -1.30732 -0.07328 -0.09876 -0.11190 -0.01536 -0.21010 -0.09002 -0.01280 -0.07186 -2.29993 -0.82367 0.38492 -1.33302 0.08619 -0.20816 0.13628 -0.07898 0.08423 -0.05069 0.07215 -0.17027 0.15494 -0.12636 -0.00509 0.02445 -0.03478 0.01094 -0.02512 -1.45764 0.45639 -0.27482 0.24944 -0.28698 0.37777 -0.30245 0.01223 -0.10928 -0.00551 -0.25681 0.00025 0.13477 0.19795 -0.02844 -0.03390 0.16781 0.10173 0.36821 0.56385 0.02370 -0.20882 0.21251 -0.14338 -0.02606 0.32338 0.26542 0.11775 -1.22210 -0.06850 -0.09232 -0.10460 -0.01436 -0.19640 -0.08415 -0.01197 -0.06717 -2.15000 -0.76998 0.35983 -1.24613 0.08057 -0.19459 0.12740 -0.07383 0.07874 -0.04738 0.06744 -0.15917 0.14484 -0.11813 -0.00476 0.02285 -0.03251 0.01023 -0.02348 -1.36262 0.42664 -0.25691 0.23318 -0.26827 0.35314 -0.28273 0.01143 -0.10216 -0.00515 -0.24007 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 -0.052952 0.050073 -0.007812 0.003081 0.001624 0.006955 0.000605 0.001783 0.018802 0.021902 -0.006888 0.004786 -0.004939 0.004420 -0.020124 0.021205 -0.016338 -0.031216 -0.004382 -0.001347 -0.000682 -0.001424 -0.001689 -0.001520 -0.001779 -0.003428 0.246790 0.033988 0.018431 0.037154 0.004829 0.006239 0.003356 0.004085 0.000468 0.003951 0.004309 0.010703 0.024587 -0.005802 0.001740 0.001833 0.001782 0.002088 0.005123 0.030139 -0.000897 0.005760 -0.000600 0.010743 0.022253 -0.010229 0.000906 0.003097 0.005813 0.024421 -0.005494 -0.054114 0.022621 0.005024 0.002270 0.000116 0.003966 0.008420 -0.007214 -0.011373 -0.004388 -0.005995 -0.001196 -0.005097 -0.007540 0.019874 -0.019889 0.000744 0.005255 0.002704 0.002643 0.002184 -0.000292 -0.002259 -0.001284 0.000739 0.150620 0.066480 -0.005648 -0.016942 -0.003484 0.001215 -0.002477 -0.000760 -0.002224 -0.001117 -0.002998 -0.004963 -0.036002 0.012847 0.000265 -0.000731 -0.000956 -0.000988 -0.002212 0.000087 0.002453 0.004213 -0.006549 -0.001764 -0.018892 0.024017 0.001912 -0.001272 -0.002842 -0.010606 0.058446 0.004042 -0.014809 -0.008106 -0.003894 -0.007071 -0.004571 -0.010203 -0.011588 -0.010528 0.011276 0.001209 0.006136 0.000677 0.027663 -0.041080 0.036227 0.030472 -0.000873 -0.001356 -0.001961 -0.000759 0.001981 0.003779 0.003063 0.002689 -0.397409 -0.100468 -0.012783 -0.020212 -0.001345 -0.007454 -0.000879 -0.003325 0.001755 -0.002834 -0.001311 -0.005740 0.011415 -0.007045 -0.002005 -0.001102 -0.000826 -0.001100 -0.002911 -0.030225 -0.001556 -0.009973 0.007149 -0.008979 -0.003361 -0.013788 -0.002818 -0.001825 -0.002971 -0.013814 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 0.057457 -0.041900 0.015114 -0.000558 -0.000164 -0.003100 0.002909 0.006208 -0.007847 -0.014693 0.002458 -0.005325 0.001384 -0.005646 0.001060 -0.024514 -0.000897 0.030216 0.002778 0.001468 0.001853 0.002659 0.002565 -0.000005 -0.000061 0.000691 -0.343099 0.060811 0.022880 -0.009169 -0.017406 -0.006369 -0.003545 -0.001115 -0.000638 0.000135 0.000738 -0.000471 0.006275 -0.014321 -0.003836 -0.001259 -0.000486 0.000337 0.002533 -0.012005 -0.022733 -0.006501 -0.004541 -0.001741 -0.004529 -0.015556 -0.004449 -0.002905 -0.000680 0.010963 0.017569 -0.028041 -0.000370 -0.003255 -0.001765 -0.003028 0.000364 0.001644 0.000370 -0.005715 0.005458 -0.001078 0.001829 -0.004413 0.001959 -0.004147 0.010645 0.035032 -0.001418 -0.000495 0.000225 0.001544 0.003424 0.001590 0.000591 -0.000704 -0.041928 0.030064 0.010632 -0.025235 -0.009699 -0.002027 -0.001431 -0.001500 -0.000264 -0.000191 0.000278 -0.002156 -0.009386 -0.006845 -0.001996 -0.000778 -0.000356 -0.000008 0.000673 -0.002126 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-N329 CRAIGMI 2019-10-17T00:00:00.000+01:00 0 /home/michael/molsimp_comfiles/Cr_3a1_9_OOH/Cr_3a1_9_OOH.com auto generated 0 4 Version=ES64L-G09RevE.01 State=4-A HF=-1663.9105426 S2=3.795238 S2-1=0. S2A=3.750802 RMSD=7.020e-09 Dipole=0.6945294,1.9379342,-2.0077774 Quadrupole=33.61415,-8.4633473,-25.1508027,7.8906502,-2.787219,-5.9299054 PG=C01[X(C26H20Cr1N5O4)] 0 -0.262214 -0.558947 0.760643 0 -0.769715 1.152195 1.571964 0 -1.33015 2.270772 1.085954 0 -1.542198 3.328796 2.001241 0 -2.117278 4.533321 1.612436 0 -2.51368 4.743003 0.28161 0 -2.321186 3.727446 -0.645059 0 -1.738427 2.496226 -0.27834 0 -1.530752 1.438055 -1.242067 0 -1.828449 1.369444 -2.589425 0 -1.420241 0.11681 -3.077542 0 -1.422953 -0.589189 -4.293259 0 -0.87036 -1.879811 -4.234856 0 -0.331025 -2.495853 -3.072539 0 -0.329119 -1.789492 -1.85668 0 0.109821 -2.130974 -0.631966 0 -0.884682 -0.51145 -1.959942 0 -0.960469 0.300147 -0.869978 0 -1.237698 3.16903 3.031539 0 -2.258868 5.316848 2.351499 0 -2.963131 5.682802 -0.021354 0 -2.623512 3.876523 -1.678123 0 -2.26197 2.111213 -3.127117 0 -1.818171 -0.185369 -5.21802 0 -0.854034 -2.459205 -5.154247 0 0.07003 -3.502967 -3.140312 0 0.371209 -1.28349 2.445456 0 1.264669 -2.432097 2.217254 0 1.971556 -1.991138 1.673823 0 1.689864 0.17501 0.339506 0 1.939606 1.380726 -0.235253 0 3.224279 1.80711 -0.506476 0 4.298724 0.963588 -0.171567 0 5.667061 1.270958 -0.395356 0 6.636603 0.368306 -0.018204 0 6.290006 -0.869906 0.594077 0 4.974918 -1.201104 0.824746 0 3.955767 -0.286222 0.442474 0 2.663498 -0.637702 0.673246 0 1.068055 1.979702 -0.46277 0 3.394148 2.773352 -0.969123 0 5.925716 2.216297 -0.861068 0 7.683806 0.597632 -0.1865 0 7.079243 -1.557396 0.879633 0 4.691447 -2.139857 1.288967 0 -2.151362 -1.418658 1.111338 0 -2.198904 -2.73473 1.407967 0 -3.398714 -3.398195 1.644591 0 -4.593802 -2.678372 1.575058 0 -4.543106 -1.317114 1.26932 0 -3.304972 -0.722943 1.042515 0 -1.245483 -3.247925 1.452123 0 -3.38805 -4.456511 1.879097 0 -5.544817 -3.168679 1.755849 0 -5.443709 -0.717201 1.205028 0 -3.223362 0.330402 0.802043