Gaussian 09 GINC-KIMIK2069 CBGUSER 000191815 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.16559999999987 0 1 AuxInfo=1/0/N:12,10,9,15,11,8,7,14,13,6,3,5,2,4,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.2,12.1,14.1,15.1/rA:20S1OOO1O1N2C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;;;s7;s7;s8;s6s9;s10s11;s2s4s7;s3s5s8;s1s6;s9;s10;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3509.inp" -scrdir="/scratch/" chk=000191815.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 15 13 19 14 20 13 14 11 15 8 9 13 10 14 11 16 12 17 12 18 1.558 1.3704 0.9999 1.3788 0.9983 1.2037 1.2083 1.3978 1.2045 1.4057 1.3952 1.5017 1.4073 1.4821 1.4104 1.0925 1.3918 1.0979 1.4089 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 13 14 11 8 8 9 7 7 10 7 7 11 8 8 12 6 6 9 10 10 11 2 2 4 3 3 5 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 19 20 15 9 13 13 10 14 14 11 16 16 12 17 17 9 12 12 11 18 18 4 7 7 5 8 8 112.4016 111.9514 152.7993 120.8464 122.0082 117.1377 119.4499 120.8484 119.7011 118.7732 120.5698 120.6569 120.7906 119.1805 120.0287 120.7805 118.0638 121.1557 118.9842 120.7615 120.2542 121.7322 109.3828 128.7803 119.4006 110.7767 129.8215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 1 1 15 15 6 6 16 16 -1 -2 189.6908 estimate D2E/DX2|estimate D2E/DX2 179.9182 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 19 19 20 20 15 15 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 7 7 16 16 8 8 17 17 6 6 9 9 2 2 3 3 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 14 14 11 11 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 4 7 5 8 9 12 10 14 10 14 11 16 11 16 2 4 2 4 12 17 12 17 3 5 3 5 6 12 6 12 11 18 11 18 10 18 10 18 -6.7301 176.6845 0.2011 179.8304 0.2918 -179.7643 -0.0832 179.6155 -179.045 0.6537 0.05 -179.8084 179.0607 -0.7977 -82.297 101.4288 98.7047 -77.5695 0.0619 -179.8073 -179.6403 0.4905 172.2441 -8.1764 -8.0579 171.5215 179.9469 0.0047 -0.1948 179.863 -0.0084 -179.9754 179.8598 -0.1072 -179.9691 -0.0019 -0.0253 179.9418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 97 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 5460 NPrTT= 28295 LenC2= 4800 LenP2D= 16350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.95D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00540 0.01111 0.01713 0.01727 0.01746 0.01946 0.01972 0.02004 0.02046 0.02077 0.02088 0.02099 0.02121 0.03478 0.04294 0.05418 0.05990 0.12313 0.15496 0.15905 0.16004 0.16024 0.16061 0.21463 0.22553 0.23722 0.24664 0.24904 0.25097 0.25158 0.25267 0.26051 0.31915 0.33308 0.33994 0.34511 0.34526 0.34866 0.41019 0.41952 0.42695 0.44659 0.45468 0.46088 0.47150 0.47499 0.47771 0.48449 0.50063 0.53428 0.90074 1.01043 1.02881 RFO step: Lambda=-1.96261091D-07. 1 2 3 0.00148785 0.00000202 0.00000000 0.00000674 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3.07125 2.63450 1.88085 2.65286 1.87988 2.36204 2.36630 2.59826 2.28355 2.69483 2.66117 2.84098 2.68098 2.81621 2.68694 2.06687 2.65329 2.06496 2.68831 2.06676 1.91156 1.89849 3.10086 2.09576 2.15896 2.02807 2.07779 2.11115 2.08940 2.09973 2.09041 2.09300 2.11492 2.07001 2.09813 2.09539 2.09772 2.09006 2.08701 2.11103 2.08503 2.14969 1.94734 2.18193 2.12693 1.95261 2.20275 3.15093 3.14125 -0.15232 3.08344 -0.00009 3.09856 -0.00416 3.13059 -0.04964 2.98603 3.06081 -0.18671 0.03691 -3.11532 -3.07580 0.05515 -0.89121 2.34663 2.22035 -0.82499 0.02461 -3.13444 -3.01241 0.11173 2.82755 -0.35925 -0.42066 2.67572 3.13615 0.00137 0.00521 -3.12957 0.01329 3.13856 -3.11057 0.01470 3.12197 -0.00354 -0.02645 3.13123 -0.00009 -0.00012 -0.00003 -0.00009 -0.00004 0.00010 0.00016 0.00005 0.00018 0.00003 0.00000 0.00007 -0.00002 -0.00003 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00004 0.00008 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00021 -0.00031 -0.00011 -0.00018 -0.00009 0.00009 0.00023 0.00002 0.00018 0.00013 -0.00008 0.00029 -0.00006 -0.00008 0.00009 0.00000 0.00005 0.00002 0.00001 0.00001 0.00028 0.00003 0.00274 0.00003 0.00013 -0.00015 -0.00007 -0.00017 0.00022 0.00003 -0.00004 0.00001 0.00003 -0.00006 0.00002 -0.00004 0.00011 -0.00007 0.00003 -0.00010 0.00007 0.00035 -0.00021 -0.00013 0.00016 0.00002 -0.00018 -0.00061 0.00016 -0.00003 -0.00025 -0.00006 -0.00010 0.00000 0.00025 -0.00063 -0.00082 -0.00083 -0.00102 0.00047 0.00039 0.00065 0.00057 0.00031 0.00006 0.00012 -0.00013 0.00037 0.00001 0.00058 0.00022 0.00158 0.00155 0.00137 0.00134 0.00022 -0.00003 0.00029 0.00004 0.00006 -0.00003 0.00042 0.00033 -0.00048 -0.00039 -0.00023 -0.00014 -0.00003 -0.00011 0.00003 -0.00012 -0.00001 0.00003 0.00004 0.00008 0.00003 -0.00001 0.00003 0.00004 0.00000 -0.00005 -0.00003 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00018 -0.00004 -0.00001 -0.00003 0.00005 -0.00002 0.00006 -0.00004 -0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00007 -0.00004 -0.00002 -0.00008 0.00009 -0.00005 0.00000 0.00005 -0.00008 0.00014 -0.00009 0.00010 0.00000 -0.00011 0.00011 -0.00026 0.00004 0.00029 0.00004 -0.00015 -0.00012 0.00021 0.00022 0.00027 0.00016 0.00021 -0.00012 -0.00003 -0.00007 0.00002 -0.00039 -0.00013 -0.00045 -0.00019 -0.00012 -0.00005 -0.00016 -0.00009 0.00004 -0.00015 0.00010 -0.00010 0.00024 -0.00009 0.00015 -0.00018 -0.00009 0.00001 -0.00017 -0.00006 -0.00013 -0.00024 0.00019 0.00009 -0.00024 -0.00042 -0.00008 -0.00030 -0.00010 0.00012 0.00027 0.00010 0.00021 0.00012 -0.00005 0.00033 -0.00006 -0.00013 0.00006 -0.00001 0.00008 0.00002 -0.00001 0.00000 0.00047 0.00000 0.00273 -0.00001 0.00018 -0.00018 -0.00001 -0.00021 0.00020 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00006 0.00004 0.00003 -0.00002 -0.00009 0.00012 0.00028 -0.00006 -0.00022 0.00026 0.00002 -0.00029 -0.00050 -0.00010 0.00000 0.00004 -0.00001 -0.00024 -0.00012 0.00046 -0.00040 -0.00055 -0.00066 -0.00080 0.00034 0.00036 0.00057 0.00060 -0.00008 -0.00007 -0.00033 -0.00032 0.00025 -0.00003 0.00042 0.00013 0.00162 0.00140 0.00147 0.00124 0.00046 -0.00012 0.00044 -0.00014 -0.00003 -0.00002 0.00026 0.00027 -0.00062 -0.00063 -0.00004 -0.00005 3.07101 2.63408 1.88077 2.65256 1.87978 2.36216 2.36657 2.59836 2.28376 2.69495 2.66112 2.84131 2.68092 2.81608 2.68699 2.06686 2.65336 2.06498 2.68830 2.06676 1.91202 1.89849 3.10359 2.09576 2.15914 2.02789 2.07779 2.11093 2.08961 2.09972 2.09038 2.09304 2.11493 2.07002 2.09811 2.09533 2.09775 2.09008 2.08699 2.11093 2.08515 2.14997 1.94728 2.18171 2.12718 1.95263 2.20246 3.15043 3.14116 -0.15232 3.08349 -0.00010 3.09831 -0.00428 3.13105 -0.05005 2.98548 3.06014 -0.18751 0.03726 -3.11496 -3.07523 0.05575 -0.89129 2.34656 2.22002 -0.82531 0.02486 -3.13448 -3.01199 0.11186 2.82917 -0.35786 -0.41920 2.67696 3.13661 0.00125 0.00565 -3.12971 0.01326 3.13854 -3.11031 0.01497 3.12135 -0.00417 -0.02649 3.13118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000039 0.008040 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.089852e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 3 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 15 13 19 14 20 13 14 11 15 8 9 13 10 14 11 16 12 17 12 18 1.6252 1.3941 0.9953 1.4038 0.9948 1.2499 1.2522 1.3749 1.2084 1.426 1.4082 1.5034 1.4187 1.4903 1.4219 1.0937 1.4041 1.0927 1.4226 1.0937 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 13 14 11 8 8 9 7 7 10 7 7 11 8 8 12 6 6 9 10 10 11 2 2 4 3 3 5 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 19 20 15 9 13 13 10 14 14 11 16 16 12 17 17 9 12 12 11 18 18 4 7 7 5 8 8 109.5242 108.7752 177.6662 120.0783 123.6995 116.1999 119.0488 120.9597 119.714 120.3057 119.7715 119.92 121.1759 118.6026 120.2139 120.0569 120.1905 119.7515 119.5769 120.9529 119.4636 123.1684 111.5746 125.0154 121.8639 111.8761 126.2083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A28 1 15 6 16 -1 180.5348 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 19 19 20 20 15 15 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 10 10 7 7 16 16 8 8 17 17 6 6 9 2 2 3 3 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 13 13 14 14 11 11 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 4 7 5 8 9 12 10 14 10 14 11 16 11 16 2 4 2 4 12 17 12 17 3 5 3 5 6 12 6 12 11 18 11 18 10 18 10 -8.7272 176.6683 -0.0049 177.5342 -0.2384 179.3695 -2.8443 171.0868 175.3714 -10.6975 2.115 -178.4946 -176.2305 3.1598 -51.0627 134.4523 127.2165 -47.2686 1.41 -179.5903 -172.5981 6.4016 162.0067 -20.5838 -24.1022 153.3074 179.6879 0.0783 0.2985 -179.3112 0.7614 179.8261 -178.2223 0.8424 178.8757 -0.2031 -1.5152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.16559999999987 AuxInfo=1/0/N:12,10,9,15,11,8,7,14,13,6,3,5,2,4,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.2,12.1,14.1,15.1/rA:20S1OOO1O1N2C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;;;s7;s7;s8;s6s9;s10s11;s2s4s7;s3s5s8;s1s6;s9;s10;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.516689 0.000000 9.011493 4.593393 0.000000 7.390799 2.249901 5.050687 0.000000 9.039602 3.073959 2.235362 3.285840 0.000000 2.752862 5.558643 6.281407 5.560681 6.525119 0.000000 6.072723 2.344972 3.667145 2.442974 2.993517 3.701276 0.000000 6.836167 3.158664 2.355288 3.427602 2.439332 4.192443 1.405685 0.000000 4.680680 3.228197 4.786269 3.206839 4.383063 2.441481 1.395159 2.435885 0.000000 6.429115 4.413310 2.675102 4.685572 3.649760 3.676867 2.429310 1.407270 2.813074 0.000000 4.084185 4.459668 4.930220 4.524768 5.140221 1.397754 2.414574 2.794969 1.410439 2.412983 0.000000 5.142315 4.953048 4.064383 5.140870 4.856703 2.406620 2.810979 2.433637 2.455748 1.391756 1.408942 0.000000 6.956236 1.370401 4.319571 1.203700 2.811468 4.913651 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74105 1.22733 0.97776 1.00787 1.09473 0.81604 1.79271 1.80148 1.80297 0.21303 0.21041 0.21015 0.61351 0.73781 0.75677 0.32024 0.68066 0.77186 1.13233 0.85941 0.95328 0.87449 1.17369 1.15695 1.13022 0.40855 0.38676 0.32994 1.13229 0.85946 0.94739 0.88225 1.09602 1.10712 1.26573 0.32307 0.32120 0.51472 1.13247 0.85919 0.97707 0.83889 1.09064 1.13359 1.18008 0.35697 0.30697 0.30226 1.13245 0.85920 0.97235 0.84569 1.16888 1.21323 1.02862 0.28352 0.34377 0.36238 1.15915 0.83104 0.84804 0.53739 1.00228 1.06272 1.03905 -0.24542 0.21982 0.32025 1.17430 0.81378 0.76049 0.40414 0.92781 0.91338 0.78286 -0.11837 -0.19825 0.19108 1.17427 0.81387 0.75194 0.47455 0.89321 0.92621 0.81862 -0.00921 -0.14448 0.22997 1.17431 0.81397 0.75171 0.56549 0.91597 0.94101 0.78425 0.10747 0.22499 0.23181 1.17438 0.81396 0.75588 0.55514 0.92958 0.95815 0.72924 -0.00691 0.15892 0.21308 1.17437 0.81411 0.76981 0.29756 0.80189 0.96677 0.81856 -0.09910 -0.21408 0.20276 1.17434 0.81403 0.75234 0.56847 0.94225 0.92353 0.76787 0.11448 0.12544 0.22942 1.17452 0.81379 0.80503 0.25064 0.79812 0.87340 0.81342 0.17981 0.16976 0.07798 1.17452 0.81378 0.80605 0.18819 0.94064 0.80119 0.74755 0.15114 0.08848 0.15949 1.17446 0.81418 0.80649 0.67661 0.97321 0.82339 0.80666 0.12529 0.26894 0.21040 0.51118 0.21235 0.50736 0.20195 0.51145 0.21743 0.46736 0.14384 0.46709 0.14168 -0.4807 2.3926 1.4926 2.8607 -95.9612 -82.4133 -95.8063 -3.6787 -4.9380 -6.0720 -4.5676 8.9803 -4.4127 -3.6787 -4.9380 -6.0720 -203.2279 36.1741 8.4671 -66.0931 48.2750 21.9597 -43.9728 11.6942 23.2492 13.9196 -4828.3440 -1099.1011 -198.4781 131.3466 61.5454 238.2931 -77.0039 105.2668 -17.3990 -845.7019 -816.3006 -239.4263 -36.1117 -20.2073 76.6956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.16559999999987 AuxInfo=1/0/N:12,10,9,15,11,8,7,14,13,6,3,5,2,4,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.2,12.1,14.1,15.1/rA:20S1OOO1O1N2C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;;;s7;s7;s8;s6s9;s10s11;s2s4s7;s3s5s8;s1s6;s9;s10;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.383987 0.000000 9.187803 4.165895 0.000000 7.553123 2.326506 5.440506 0.000000 9.281343 2.851056 2.322649 3.688474 0.000000 2.833611 5.833944 6.379872 5.287700 6.490333 0.000000 6.428408 2.396893 3.710616 2.445199 2.997619 3.707666 0.000000 7.048089 3.005928 2.398063 3.636985 2.448184 4.215680 1.426043 0.000000 5.047156 3.495233 4.847762 2.994654 4.370116 2.422911 1.408231 2.455537 0.000000 6.461209 4.322370 2.768494 4.843009 3.656114 3.699305 2.451742 1.418713 2.821429 0.000000 4.207971 4.686436 5.038656 4.390527 5.143242 1.374939 2.454711 2.840803 1.421865 2.442736 0.000000 5.098649 5.015789 4.169269 5.155673 4.853375 2.425173 2.838491 2.458956 2.460284 1.404058 1.422594 0.000000 7.414330 1.394117 4.363985 1.249939 2.907585 4.893001 1.503384 2.583172 2.472389 3.858989 3.796351 4.338118 0.000000 8.528835 3.041297 1.403834 4.056013 1.252189 5.697728 2.537926 1.490275 3.820514 2.515876 4.324194 3.810636 3.036111 0.000000 1.625236 6.891760 7.575842 6.192982 7.675771 1.208405 4.850337 5.423219 3.499936 4.868495 2.582811 3.537011 5.930879 6.904616 0.000000 4.840182 3.742787 5.825143 2.764803 5.061117 2.667078 2.170015 3.445881 1.093740 3.915167 2.183885 3.451429 2.646152 4.700328 3.475296 0.000000 7.244889 5.038841 2.394685 5.764399 3.908905 4.590127 3.435961 2.165903 3.913968 1.092730 3.436988 2.170162 4.742035 2.704234 5.703509 5.007693 0.000000 4.925772 6.077376 4.813162 6.229545 5.792331 2.662470 3.932092 3.453324 3.448143 2.178794 2.179562 1.093684 5.430930 4.690822 3.532183 4.351058 2.516517 0.000000 9.108297 0.995302 4.912181 2.417729 3.313483 6.656381 3.263354 3.932336 4.290947 5.284846 5.566421 5.975574 1.965109 3.789888 7.666781 4.361733 5.982429 7.046813 0.000000 10.151103 4.562839 0.994789 5.898188 2.388148 7.334946 4.469668 3.255385 5.697401 3.739899 5.983250 5.143779 4.892397 1.964513 8.535204 6.627020 3.316663 5.776814 5.163496 0.000000 1.0646714 0.2417372 0.2028247 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= 162 162 162 162 162 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 5460 NPrTT= 28295 LenC2= 4774 LenP2D= 16252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.19D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 160 160 161 161 161 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1098.45326233355 -1098.33014423249 0.123118101065 -1098.62296332155 -0.292819089065 -1098.66038176660 -0.037418445052 -1098.73852964161 -0.078147875004 -1098.74116992198 -0.002640280376 -1098.74328792920 -0.002118007213 -1098.74346227926 -0.000174350067 -1098.74348295455 -0.000020675292 -1098.74348549308 -0.000002538526 -1098.74354551650 -0.000060023417 -1098.74354497708 0.000000539415 -1098.74354574191 -0.000000764824 -1098.74354578886 -0.000000046954 -1098.74354581078 -0.000000021922 -1098.74354581190 -0.000000001123 -1098.74354581207 -0.000000000164 -1098.74354581212 -0.000000000051 -1098.74354581211 0.000000000011 -1098.74354581 19 1.095446236524e+03 -4.544732343972e+03 1.371336556138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 402653184 MDV= 301777601 LenX= 301777601 LenY= 301748936 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.89103409e-01 9.41333075e-01 5.87230738e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.051622905 -0.027813229 -0.002182949 -0.006917485 -0.002507689 0.028970673 -0.002376407 0.030664826 0.004505038 -0.011586300 -0.035251860 -0.060018743 -0.043917924 -0.058196183 -0.007437155 -0.036295254 0.009988083 0.001406320 -0.003618448 -0.010264158 -0.004125648 -0.006675177 0.003297228 0.000854352 0.003244022 -0.002690470 -0.001290066 -0.002761848 0.013821272 0.000468019 0.022247847 0.000139811 -0.000646253 0.002386964 0.005588896 -0.000029966 0.008759219 0.028638653 0.038863019 0.034598164 0.036634847 0.004584261 -0.020173214 0.015315562 0.000963148 0.001166344 -0.000273031 -0.000133242 0.000604746 -0.004500137 -0.000115605 0.001503501 -0.001138022 -0.000155759 0.003280108 0.003500448 -0.003522518 0.004908237 -0.004954849 -0.000956926 0.060018743 0.019889231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1098.75880088409 -1098.75955378881 -0.000752904719 -1098.75955620381 -0.000002415004 -1098.75955465320 0.000001550608 -1098.75955915107 -0.000004497865 -1098.75955499464 0.000004156430 -1098.75955510269 -0.000000108059 -1098.75955493191 0.000000170788 -1098.75955514139 -0.000000209488 -1098.75955515066 -0.000000009261 -1098.75955515087 -0.000000000216 -1098.75955515089 -0.000000000015 -1098.75955515090 -0.000000000016 -1098.75955515 13 1.094635277220e+03 -4.514812930792e+03 1.356810052342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 402653184 MDV= 301777601 LenX= 301777601 LenY= 301748936 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.101321 -18.826473 -18.821391 -18.782287 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74109 1.22729 0.97840 1.00749 1.10311 0.81478 1.78884 1.80347 1.80253 0.21345 0.21028 0.21053 0.56621 0.75983 0.74569 0.28038 0.79054 0.78473 1.13237 0.85937 0.95524 0.88953 1.11828 1.18025 1.14613 0.33621 0.40258 0.38543 1.13236 0.85939 0.95251 0.89454 1.09042 1.10398 1.25142 0.31294 0.34226 0.49527 1.13256 0.85913 0.97814 0.86493 1.15705 1.09639 1.11542 0.41359 0.26455 0.33988 1.13255 0.85913 0.97723 0.86398 1.17360 1.16715 1.02986 0.31442 0.35780 0.35440 1.15902 0.83123 0.83670 0.50854 1.01465 1.07676 1.04606 -0.42543 0.31079 0.32659 1.17434 0.81383 0.75703 0.44611 0.91880 0.90230 0.78469 -0.09900 -0.18672 0.19870 1.17432 0.81388 0.75305 0.47965 0.89085 0.91864 0.80434 -0.05381 -0.16591 0.22282 1.17436 0.81395 0.75345 0.59150 0.91053 0.94684 0.76226 0.14081 0.21970 0.22260 1.17440 0.81398 0.75668 0.55933 0.91888 0.95602 0.73282 0.01171 0.14915 0.21771 1.17434 0.81419 0.76612 0.26371 0.81177 0.95823 0.82536 -0.10613 -0.23199 0.19966 1.17438 0.81404 0.75479 0.56167 0.93658 0.91556 0.76393 0.12493 0.11184 0.23187 1.17462 0.81382 0.80467 0.27050 0.78728 0.88398 0.77071 0.16218 0.14402 0.10176 1.17461 0.81383 0.80373 0.24609 0.91924 0.78171 0.74405 0.14627 0.09638 0.15533 1.17452 0.81433 0.79812 0.77913 0.98647 0.77830 0.78761 0.23249 0.21855 0.21172 0.50833 0.20145 0.50978 0.20536 0.51114 0.22213 0.47091 0.13959 0.47115 0.13893 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O N C C C C C C C C C H H H H H 0.171377 -0.405378 -0.435084 -0.221641 -0.230127 0.315091 0.289917 0.162182 -0.535983 -0.290674 0.524733 -0.389604 0.086459 0.118751 -0.781244 0.290221 0.284857 0.266729 0.389501 0.389917 0.00000 -5.09705418e-01 1.13645521e+00 6.38937709e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2955 2.8886 1.6240 3.5581 -97.6637 -86.0475 -95.8108 -1.8958 -4.3323 -6.5694 -4.4897 7.1265 -2.6368 -1.8958 -4.3323 -6.5694 -257.9793 43.6021 12.7474 -69.3886 31.5728 31.9423 -48.1811 3.6256 22.2582 13.2431 -5353.3158 -1127.1675 -205.2796 60.1165 124.0038 116.2743 -80.7399 186.9327 -20.7108 -886.0254 -897.0305 -228.2383 -37.1630 18.9563 49.1942 0 -1098.7595552 8.44E-9 6.915E-5 -3.3379766,5.2983729,-1.9603963,-1.409468,-3.2209858,-4.8842221 C01 [X(C9H5N1O4S1)] -0.5097054 1.1364552 0.6389377 @ -0.000084751 0.000018005 0.000007442 0.000058401 -0.000027404 -0.000120597 0.000027975 -0.000058792 -0.000024953 0.000028679 -0.000056490 -0.000084162 -0.000076086 -0.000138543 -0.000072247 -0.000124261 0.000021310 0.000021195 0.000016809 0.000040778 -0.000024413 -0.000002852 0.000069414 -0.000010711 0.000001514 -0.000026432 -0.000018022 -0.000039560 -0.000012317 0.000024439 -0.000058121 0.000029005 0.000043759 0.000047774 -0.000011356 -0.000024497 -0.000117703 -0.000019838 0.000204420 0.000032184 0.000193775 0.000102096 0.000256438 -0.000045144 -0.000042106 -0.000009765 -0.000001019 -0.000007242 0.000000396 0.000006412 0.000000337 -0.000008301 0.000004660 0.000006232 0.000010018 0.000029636 0.000018090 0.000041212 -0.000015660 0.000000940 218.16559999999987 AuxInfo=1/0/N:12,10,9,15,11,8,7,14,13,6,3,5,2,4,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.2,12.1,14.1,15.1/rA:20S1OOO1O1N2C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;;;s7;s7;s8;s6s9;s10s11;s2s4s7;s3s5s8;s1s6;s9;s10;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000191815 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H5NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.16559999999987 0 1 AuxInfo=1/0/N:12,10,9,15,11,8,7,14,13,6,3,5,2,4,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.2,12.1,14.1,15.1/rA:20S1OOO1O1N2C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;;;s7;s7;s8;s6s9;s10s11;s2s4s7;s3s5s8;s1s6;s9;s10;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4298.inp" -scrdir="/scratch/" chk=000191815-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000070 0.037659 0.007395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.032577e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 964.6080554121 168 392 168 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.16559999999987 AuxInfo=1/0/N:12,10,9,15,11,8,7,14,13,6,3,5,2,4,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.2,12.1,14.1,15.1/rA:20S1OOO1O1N2C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;;;s7;s7;s8;s6s9;s10s11;s2s4s7;s3s5s8;s1s6;s9;s10;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.383986 0.000000 9.187803 4.165896 0.000000 7.553123 2.326506 5.440507 0.000000 9.281343 2.851056 2.322648 3.688475 0.000000 2.833611 5.833944 6.379872 5.287699 6.490333 0.000000 6.428407 2.396893 3.710616 2.445199 2.997619 3.707665 0.000000 7.048088 3.005928 2.398063 3.636985 2.448184 4.215680 1.426043 0.000000 5.047155 3.495233 4.847762 2.994654 4.370116 2.422910 1.408230 2.455536 0.000000 6.461208 4.322370 2.768495 4.843009 3.656114 3.699304 2.451742 1.418713 2.821428 0.000000 4.207971 4.686436 5.038656 4.390527 5.143242 1.374939 2.454710 2.840802 1.421865 2.442735 0.000000 5.098649 5.015789 4.169269 5.155674 4.853375 2.425173 2.838491 2.458957 2.460284 1.404058 1.422594 0.000000 7.414330 1.394116 4.363985 1.249940 2.907585 4.893001 1.503384 2.583172 2.472389 3.858990 3.796351 4.338119 0.000000 8.528835 3.041297 1.403834 4.056013 1.252189 5.697728 2.537927 1.490276 3.820514 2.515877 4.324195 3.810636 3.036111 0.000000 1.625236 6.891759 7.575842 6.192981 7.675771 1.208405 4.850336 5.423218 3.499935 4.868494 2.582811 3.537011 5.930879 6.904617 0.000000 4.840182 3.742787 5.825143 2.764802 5.061117 2.667077 2.170015 3.445881 1.093740 3.915167 2.183885 3.451430 2.646152 4.700329 3.475295 0.000000 7.244888 5.038841 2.394685 5.764399 3.908905 4.590126 3.435961 2.165903 3.913967 1.092730 3.436988 2.170162 4.742034 2.704234 5.703509 5.007692 0.000000 4.925772 6.077376 4.813162 6.229545 5.792331 2.662470 3.932092 3.453324 3.448143 2.178794 2.179562 1.093684 5.430931 4.690823 3.532184 4.351059 2.516517 0.000000 9.108296 0.995302 4.912181 2.417729 3.313482 6.656380 3.263354 3.932336 4.290947 5.284846 5.566421 5.975574 1.965108 3.789887 7.666781 4.361733 5.982429 7.046813 0.000000 10.151103 4.562840 0.994789 5.898188 2.388148 7.334946 4.469669 3.255385 5.697400 3.739899 5.983250 5.143779 4.892397 1.964513 8.535204 6.627020 3.316663 5.776814 5.163496 0.000000 C9H5NO4S 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 0 218.16559999999987 AuxInfo=1/0/N:12,10,9,15,11,8,7,14,13,6,3,5,2,4,1/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.2,12.1,14.1,15.1/rA:20S1OOO1O1N2C3C3C3C3C3C3C3C3C2HHHHH/rB:;;;;;;s7;s7;s8;s6s9;s10s11;s2s4s7;s3s5s8;s1s6;s9;s10;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 1.0646713 0.2417372 0.2028247 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= 5460 NPrTT= 28295 LenC2= 4774 LenP2D= 16252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.19D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 159 160 160 161 161 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1098.47574962976 -1098.29423105824 0.181518571525 -1098.60653310802 -0.312302049785 -1098.67795731610 -0.071424208074 -1098.75531675077 -0.077359434677 -1098.75874292517 -0.003426174398 -1098.75941427878 -0.000671353613 -1098.75947433952 -0.000060060739 -1098.75951466366 -0.000040324142 -1098.75951866855 -0.000004004888 -1098.75956774853 -0.000049079980 -1098.75956685500 0.000000893528 -1098.75956796532 -0.000001110310 -1098.75956803534 -0.000000070029 -1098.75956808414 -0.000000048799 -1098.75956808690 -0.000000002756 -1098.75956808734 -0.000000000437 -1098.75956808736 -0.000000000025 -1098.75956808738 -0.000000000022 -1098.75956809 19 1.094635208215e+03 -4.514812811523e+03 1.356809979809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289176. IVT= 105550 IEndB= 105550 NGot= 402653184 MDV= 301777329 LenX= 301777329 LenY= 301748664 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103189868. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.00D-14 1.59D-09 XBig12= 1.10D+03 2.68D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.00D-14 1.59D-09 XBig12= 4.60D+02 4.50D+00. 60 vectors produced by pass 2 Test12= 1.00D-14 1.59D-09 XBig12= 2.90D+00 2.14D-01. 60 vectors produced by pass 3 Test12= 1.00D-14 1.59D-09 XBig12= 5.30D-03 1.79D-02. 58 vectors produced by pass 4 Test12= 1.00D-14 1.59D-09 XBig12= 6.53D-06 3.47D-04. 17 vectors produced by pass 5 Test12= 1.00D-14 1.59D-09 XBig12= 1.56D-09 7.36D-06. 4 vectors produced by pass 6 Test12= 1.00D-14 1.59D-09 XBig12= 4.64D-13 8.99D-08. 1 vectors produced by pass 7 Test12= 1.00D-14 1.59D-09 XBig12= 4.66D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 320 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.181 -11.792 125.846 0.162 -6.376 58.987 639.151 -40.493 261.865 -0.735 -33.937 103.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT795.100S 2017-10-19T18:46:59.000+02:00 -88.10132 -18.82647 -18.82139 -18.78228 -18.78076 -14.07080 -10.05667 -10.05620 -10.02270 -10.00918 -9.96696 -9.96320 -9.95204 -9.95039 -9.94906 -7.70284 -5.72660 -5.71663 -5.71579 -1.03345 -1.02903 -0.95277 -0.95004 -0.92264 -0.82963 -0.76746 -0.73472 -0.72425 -0.66667 -0.63663 -0.58741 -0.57721 -0.54298 -0.50197 -0.46870 -0.45920 -0.43326 -0.42779 -0.42225 -0.41924 -0.40979 -0.40814 -0.40020 -0.39378 -0.37742 -0.36144 -0.35483 -0.35213 -0.33949 -0.29663 -0.28674 -0.28131 -0.27454 -0.25110 -0.24526 -0.23892 -0.22848 -0.12422 -0.09307 -0.05663 -0.04979 -0.04400 0.00529 0.02009 0.02608 0.03492 0.07467 0.07954 0.11136 0.11656 0.12494 0.13745 0.15205 0.15857 0.17937 0.19829 0.20786 0.21926 0.22685 0.23440 0.24897 0.25313 0.25612 0.27921 0.28208 0.28913 0.29845 0.32260 0.33193 0.34194 0.34552 0.35308 0.36359 0.36768 0.37515 0.38001 0.39013 0.40473 0.41205 0.42401 0.43193 0.44716 0.46951 0.47254 0.50895 0.52324 0.55779 0.56261 0.56772 0.58331 0.58651 0.59349 0.60002 0.60770 0.63070 0.63484 0.64974 0.68856 0.69360 0.71264 0.72064 0.74742 0.77329 0.79659 0.80834 0.82795 0.83351 0.84095 0.86618 0.88406 0.90799 0.92899 0.93616 0.97572 0.98723 1.00393 1.05084 1.06593 1.08933 1.15200 1.20349 1.21555 1.28361 1.32544 1.41228 1.56001 1.56672 1.65635 1.75350 5.08595 5.08800 5.16517 7.40666 22.22703 22.37144 22.44628 22.49016 22.52848 22.55704 22.64273 22.67502 22.74537 31.45768 41.43517 41.44035 41.50946 41.54986 191.64582 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O N C C C C C C C C C H H H H H 0.171371 -0.405379 -0.435056 -0.221645 -0.230116 0.315095 0.289718 0.162131 -0.535911 -0.290612 0.524791 -0.389632 0.086515 0.118793 -0.781240 0.290189 0.284838 0.266734 0.389511 0.389905 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O O N C C C C C C C C C 0.171371 -0.015869 -0.045151 -0.221645 -0.230116 0.315095 0.289718 0.162131 -0.245722 -0.005774 0.524791 -0.122898 0.086515 0.118793 -0.781240 0.00000 6.21149704e-01 -1.10929029e+00 5.85889923e-01 2.93180997e+02 -1.17923573e+01 1.25846147e+02 1.62000957e-01 -6.37588337e+00 5.89868444e+01 -4.9188 -2.4372 0.0015 0.0019 0.0022 4.8877 22.0499 30.4655 45.6108 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 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