Gaussian 09 GINC-KIMIK2071 CBGUSER 000279260 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.0865 0 1 AuxInfo=1/0/N:11,10,9,12,6,8,7,4,5,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18O1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s5;s6s8;s7;s8s10;s1s6;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-522.inp" -scrdir="/scratch/" chk=000279260.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 000279260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 12 12 5 5 7 17 18 8 7 9 12 10 9 11 13 11 14 15 16 1.2211 1.2216 1.223 1.3645 1.0059 1.029 1.4607 1.4352 1.399 1.4701 1.4361 1.3974 1.4226 1.0997 1.372 1.0884 1.098 1.1021 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 7 7 17 2 2 3 7 7 9 4 4 6 5 5 9 6 6 8 7 7 11 8 8 10 1 1 6 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 17 18 18 3 8 8 9 12 12 6 10 10 9 11 11 8 13 13 11 14 14 10 15 15 6 16 16 121.8741 120.7561 117.3698 124.4897 117.8805 117.6298 118.9305 121.7648 119.3047 120.9139 119.6305 119.4556 120.036 119.4627 120.5013 120.7717 120.3066 118.9217 120.326 119.4174 120.2567 120.015 118.5693 121.4157 122.9296 120.6211 116.4493 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 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 17 17 18 18 2 2 3 3 9 9 12 12 7 7 12 12 7 7 9 9 4 4 6 6 5 5 11 11 5 5 9 9 7 7 14 14 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 6 10 6 10 9 11 9 11 4 10 4 10 8 13 8 13 1 16 1 16 11 14 11 14 6 13 6 13 10 15 10 15 8 15 8 15 -179.9866 0.0159 -0.0129 179.9896 179.9949 -0.0028 -0.0058 179.9965 -179.9879 0.0097 0.0138 -179.9887 -0.0033 179.9957 179.9951 -0.0059 -0.0058 179.9911 179.9959 -0.0072 179.9884 -0.0109 -0.0091 179.9916 179.9984 -0.0006 -0.0039 179.9971 -179.9977 0.0026 0.0046 -179.9951 0.002 -179.9984 -179.9987 0.0009 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 91 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3335 LenP2D= 12043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.74D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00889 0.01159 0.01161 0.01612 0.01628 0.01706 0.01839 0.01938 0.02061 0.02067 0.02112 0.02161 0.02161 0.02213 0.09774 0.13225 0.15569 0.16000 0.16000 0.16046 0.16182 0.20799 0.22336 0.22991 0.24530 0.24856 0.24960 0.25008 0.25386 0.28593 0.33629 0.33831 0.33886 0.33966 0.35023 0.36084 0.38780 0.41209 0.42497 0.44234 0.45567 0.46754 0.50007 0.51778 0.62976 0.66249 0.94242 0.95046 RFO step: Lambda=-1.11953944D-05 EMin= 8.89382643D-03 1 2 3 0.00127005 0.00000202 0.00000000 0.00000190 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.40975 2.44768 2.44768 2.58630 1.92435 1.95194 2.77945 2.74310 2.67515 2.76947 2.71141 2.65085 2.69048 2.06994 2.63556 2.07057 2.06615 2.10621 2.11035 2.05001 2.12283 2.16329 2.05808 2.06181 2.08820 2.12141 2.07357 2.09277 2.11999 2.07043 2.08630 2.08265 2.11423 2.09494 2.10640 2.08184 2.11001 2.07917 2.09400 2.08855 2.07360 2.12104 2.17705 2.09035 2.01579 -3.14156 0.00005 -0.00002 -3.14159 3.14047 -0.00109 0.00100 -3.14057 -3.14154 0.00003 0.00007 -3.14155 0.00001 3.14158 3.14159 -0.00002 0.00018 3.14138 -3.14140 -0.00020 3.14154 -0.00005 -0.00003 3.14157 3.14157 0.00000 -0.00005 3.14156 -3.14157 0.00000 0.00005 -3.14156 -0.00001 -3.14158 3.14158 0.00000 0.00023 -0.00014 -0.00025 -0.00019 0.00001 0.00013 -0.00105 0.00005 -0.00020 -0.00025 0.00002 0.00022 0.00033 0.00005 -0.00024 -0.00001 0.00003 -0.00017 0.00006 -0.00019 0.00012 -0.00030 0.00015 0.00015 -0.00003 -0.00010 0.00013 -0.00007 0.00003 0.00003 0.00012 0.00017 -0.00029 0.00016 -0.00003 -0.00013 -0.00001 0.00002 -0.00001 0.00013 -0.00010 -0.00003 -0.00013 -0.00013 0.00026 0.00000 0.00000 0.00000 0.00000 0.00011 0.00010 -0.00010 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00073 0.00031 0.00009 -0.00057 -0.00004 0.00076 -0.00489 0.00049 -0.00050 -0.00114 -0.00003 0.00075 0.00107 0.00012 -0.00072 -0.00013 0.00008 -0.00105 0.00054 -0.00185 0.00131 -0.00179 0.00086 0.00093 -0.00040 -0.00037 0.00077 -0.00024 0.00021 0.00004 0.00074 0.00096 -0.00170 0.00117 0.00003 -0.00120 -0.00005 0.00015 -0.00010 0.00094 -0.00087 -0.00008 -0.00074 -0.00176 0.00250 0.00006 -0.00008 -0.00024 -0.00038 0.00126 0.00120 -0.00114 -0.00120 -0.00021 -0.00007 -0.00026 -0.00012 -0.00001 0.00000 0.00004 0.00005 -0.00253 0.00181 -0.00258 0.00176 0.00021 0.00014 0.00007 0.00000 0.00003 0.00002 0.00008 0.00008 -0.00002 0.00002 -0.00008 -0.00004 0.00000 -0.00004 0.00007 0.00003 0.00073 0.00031 0.00009 -0.00057 -0.00004 0.00076 -0.00489 0.00049 -0.00050 -0.00114 -0.00003 0.00075 0.00107 0.00012 -0.00072 -0.00013 0.00008 -0.00105 0.00054 -0.00185 0.00131 -0.00179 0.00086 0.00093 -0.00040 -0.00037 0.00077 -0.00024 0.00021 0.00003 0.00074 0.00096 -0.00170 0.00117 0.00003 -0.00120 -0.00005 0.00015 -0.00010 0.00094 -0.00087 -0.00008 -0.00074 -0.00176 0.00249 0.00006 -0.00008 -0.00024 -0.00038 0.00126 0.00120 -0.00114 -0.00120 -0.00021 -0.00007 -0.00026 -0.00012 -0.00001 0.00000 0.00004 0.00005 -0.00253 0.00181 -0.00258 0.00176 0.00021 0.00014 0.00007 0.00000 0.00003 0.00002 0.00008 0.00008 -0.00002 0.00002 -0.00008 -0.00004 0.00000 -0.00004 0.00007 0.00003 2.41047 2.44799 2.44776 2.58572 1.92431 1.95271 2.77456 2.74358 2.67465 2.76833 2.71138 2.65160 2.69154 2.07006 2.63485 2.07044 2.06623 2.10515 2.11089 2.04816 2.12414 2.16151 2.05894 2.06274 2.08781 2.12104 2.07434 2.09253 2.12020 2.07046 2.08705 2.08361 2.11253 2.09611 2.10644 2.08064 2.10997 2.07933 2.09389 2.08949 2.07273 2.12096 2.17631 2.08858 2.01829 -3.14151 -0.00003 -0.00026 3.14121 -3.14146 0.00011 -0.00014 3.14142 3.14144 -0.00004 -0.00019 3.14151 0.00000 3.14158 -3.14155 0.00002 -0.00235 -3.13999 3.13920 0.00156 -3.14143 0.00010 0.00004 3.14157 -3.14159 0.00002 0.00004 -3.14154 3.14159 0.00002 -0.00003 3.14158 -0.00001 3.14156 -3.14154 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001052 0.000166 0.005475 0.001270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.597752e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 12 12 5 5 7 17 18 8 7 9 12 10 9 11 13 11 14 15 16 1.2752 1.2953 1.2953 1.3686 1.0183 1.0329 1.4708 1.4516 1.4156 1.4655 1.4348 1.4028 1.4237 1.0954 1.3947 1.0957 1.0934 1.1146 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 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 7 7 17 2 2 3 7 7 9 4 4 6 5 5 9 6 6 8 7 7 11 8 8 10 1 1 6 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 17 18 18 3 8 8 9 12 12 6 10 10 9 11 11 8 13 13 11 14 14 10 15 15 6 16 16 120.9142 117.4568 121.6289 123.9476 117.9191 118.1331 119.6453 121.5479 118.8068 119.9068 121.4664 118.6268 119.5364 119.3271 121.1365 120.0314 120.688 119.2806 120.8949 119.1279 119.9772 119.665 118.8084 121.5265 124.7356 119.7681 115.4963 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003 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 17 17 18 18 2 2 3 3 9 9 12 12 7 7 12 12 7 7 9 9 4 4 6 6 5 5 11 11 5 5 9 9 7 7 14 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 6 10 6 10 9 11 9 11 4 10 4 10 8 13 8 13 1 16 1 16 11 14 11 14 6 13 6 13 10 15 10 15 8 15 8 -179.9982 0.0031 -0.0013 180.0 -180.0642 -0.0626 0.0572 180.0588 180.003 0.0018 0.0038 180.0026 0.0005 179.9993 -180.0003 -0.0014 0.0102 -180.0121 180.011 -0.0113 -180.0031 -0.0026 -0.0018 179.9987 -180.0011 0.0 -0.0028 -180.0017 180.0011 0.0001 0.0028 180.0017 -0.0004 180.0006 -180.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-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 0 160.0865 AuxInfo=1/0/N:11,10,9,12,6,8,7,4,5,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18O1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s5;s6s8;s7;s8s10;s1s6;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13243 0.85926 0.96908 0.85170 1.10545 1.33423 0.96736 0.20595 0.43530 0.36592 1.13259 0.85895 0.98055 0.90541 1.15596 1.14398 1.05343 0.30568 0.29950 0.36011 1.13259 0.85895 0.98036 0.90575 1.36177 0.93588 1.05549 0.42935 0.17802 0.36074 1.15906 0.83130 0.82051 0.76216 0.98441 1.01100 1.15866 0.19214 0.22223 0.51165 1.15948 0.83053 0.89986 0.55575 1.02815 0.97379 0.98806 0.17619 0.06170 0.29672 1.17424 0.81398 0.74930 0.40735 0.92377 0.89179 0.83813 -0.15119 -0.20971 0.24991 1.17445 0.81389 0.77259 0.35873 0.86280 0.94350 0.74681 -0.02106 -0.13179 0.16599 1.17428 0.81404 0.76137 0.33894 0.79966 0.93227 0.88060 -0.05150 -0.25246 0.23520 1.17437 0.81393 0.75365 0.59969 0.93055 0.96680 0.72112 0.15276 0.20708 0.21048 1.17429 0.81412 0.74743 0.53053 0.91409 0.92847 0.80865 0.06503 0.12246 0.25912 1.17440 0.81402 0.75862 0.55137 0.96148 0.92785 0.72504 0.12111 0.11637 0.20621 1.17454 0.81390 0.79467 0.46524 0.87410 0.97786 0.67667 0.09646 0.16122 0.15794 0.50391 0.21106 0.51557 0.24531 0.50506 0.20970 0.51845 0.28796 0.49994 0.18763 0.46720 0.15352 -4.3447 3.2812 -0.0006 5.4445 -87.0651 -59.5583 -69.5742 -6.0154 -0.0003 -0.0001 -14.9992 12.5075 2.4917 -6.0154 -0.0003 -0.0001 -45.3064 18.0942 0.0119 -19.1484 46.9379 0.0037 8.3609 -5.4999 -0.0002 0.0036 -2329.1012 -586.3688 -67.7840 -137.7691 -0.0434 -14.8654 -0.0095 -0.0231 -0.0102 -455.7828 -342.8928 -132.3209 -0.0090 -0.0086 3.2782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,10,9,12,6,8,7,4,5,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18O1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s5;s6s8;s7;s8s10;s1s6;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.231738 0.000000 6.336744 2.286731 0.000000 2.686055 6.382241 6.392136 0.000000 6.148078 1.295258 1.295254 5.675420 0.000000 2.429729 4.812514 4.189645 2.441564 3.784325 0.000000 2.957663 5.039723 5.053618 1.368609 4.306856 1.451584 0.000000 4.864668 2.371715 2.374359 4.204608 1.470821 2.441198 2.836066 0.000000 3.673966 3.641356 2.774197 3.724636 2.483005 1.415628 2.478695 1.402769 0.000000 4.386100 4.170612 4.810292 2.445792 3.775567 2.482240 1.434819 2.436737 2.839370 0.000000 5.160818 2.776321 3.661058 3.714753 2.498334 2.847448 2.461472 1.423739 2.461745 1.394681 0.000000 1.275183 6.104032 5.075152 2.901421 4.962220 1.465541 2.545784 3.770588 2.480161 3.838690 4.312714 0.000000 3.977543 3.968761 2.428396 4.623523 2.683242 2.187830 3.479372 2.161156 1.095366 3.934416 3.446798 2.702599 0.000000 5.074688 4.828344 5.780820 2.690797 4.657945 3.474685 2.188551 3.432966 3.935066 1.095697 2.161661 4.727755 5.030095 0.000000 6.243226 2.424890 3.977111 4.617051 2.690625 3.940233 3.462131 2.173183 3.438141 2.176070 1.093361 5.405141 4.327436 2.513920 0.000000 2.068723 6.219038 4.801559 4.009468 4.977970 2.190040 3.513858 4.038551 2.637875 4.672212 4.882928 1.114557 2.383035 5.645544 5.947253 0.000000 3.615282 6.813399 7.109089 1.018321 6.265446 3.374335 2.083768 4.814012 4.557162 2.663864 4.049346 3.919164 5.522920 2.474651 4.785860 5.027782 0.000000 1.865892 7.057457 6.762943 1.032925 6.213654 2.591246 2.060013 4.763175 3.998309 3.362934 4.519925 2.478814 4.722820 3.715533 5.495344 3.573749 1.790844 0.000000 2.0356059 0.5683173 0.4442796 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3328 LenP2D= 11992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.99D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -604.405057900438 -603.797382951106 0.607674949332 -604.179247815995 -0.381864864889 -602.274191748807 1.905056067188 -604.654980133981 -2.380788385175 -604.669417336245 -0.014437202263 -604.687316200889 -0.017898864644 -604.696045520438 -0.008729319549 -604.699963650393 -0.003918129956 -604.700120843959 -0.000157193566 -604.700152117649 -0.000031273690 -604.700154925792 -0.000002808143 -604.700135696764 0.000019229029 -604.700135698935 -0.000000002171 -604.700135824660 -0.000000125726 -604.700135851749 -0.000000027089 -604.700135870883 -0.000000019134 -604.700135874561 -0.000000003678 -604.700135874674 -0.000000000112 -604.700135874705 -0.000000000031 -604.700135874709 -0.000000000004 -604.700135875 21 6.028460731015e+02 -2.732338858682e+03 8.659485706372e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70932535e+00 1.29094202e+00 -2.26025036e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.073997722 0.009487825 0.000001698 0.067437468 0.071999797 -0.000004467 0.016954671 -0.095777829 0.000008324 -0.012622783 -0.005840168 -0.000010916 -0.067018983 0.017501399 -0.000002470 -0.002195828 -0.003623187 0.000001214 -0.003853875 0.009908068 0.000003331 -0.013111869 0.007361476 -0.000002152 0.011673277 -0.010943061 -0.000000125 -0.015498591 -0.001625152 0.000001067 0.022282380 -0.001879786 -0.000001849 0.059948002 -0.001143763 0.000000088 -0.000405582 0.002290222 -0.000001487 -0.002025539 0.004332207 0.000002220 -0.001805248 -0.002063751 0.000000288 0.005889876 -0.008331187 0.000000264 0.001954158 0.012745997 0.000002219 0.006396190 -0.004399109 0.000002754 0.095777829 0.025483146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -604.718334570427 -604.718334692276 -0.000000121849 -604.718320047168 0.000014645108 -604.718319082930 0.000000964239 -604.718320169970 -0.000001087040 -604.718320197891 -0.000000027921 -604.718320257255 -0.000000059365 -604.718320259338 -0.000000002083 -604.718320259567 -0.000000000229 -604.718320259588 -0.000000000021 -604.718320259596 -0.000000000008 -604.718320260 11 6.020331974973e+02 -2.712536650898e+03 8.565937532477e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 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 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 -18.796130 -18.795667 -18.786623 -14.208175 -14.049432 -10.007715 -10.005392 -9.978029 -9.956676 -9.954184 -9.953226 -9.946281 -1.104093 -0.974467 -0.948814 -0.888982 -0.820606 -0.745162 -0.732405 -0.646864 -0.625072 -0.593178 -0.538895 -0.521274 -0.491187 -0.487112 -0.466078 -0.457507 -0.444783 -0.426228 -0.421916 -0.400758 -0.399749 -0.380661 -0.354814 -0.353740 -0.319889 -0.273889 -0.262739 -0.255131 -0.236213 -0.234367 -0.225217 -0.133850 -0.123262 -0.058159 -0.023336 0.041015 0.055630 0.078392 0.084883 0.095483 0.119399 0.130118 0.133218 0.149330 0.152908 0.176120 0.197276 0.198555 0.228263 0.235074 0.240719 0.255920 0.265770 0.290764 0.300859 0.315799 0.317846 0.324699 0.339428 0.341676 0.361187 0.362700 0.375231 0.384118 0.392335 0.402536 0.403136 0.442234 0.465691 0.466745 0.493605 0.496974 0.517147 0.532670 0.535927 0.568171 0.592319 0.605108 0.638828 0.657690 0.664140 0.671900 0.695624 0.700874 0.739278 0.753575 0.791848 0.817154 0.860467 0.865206 0.903125 0.909814 0.936239 0.942400 0.989300 1.029669 1.060578 1.087653 1.131949 1.170138 1.219159 1.287478 1.330149 1.394505 1.439816 1.544062 1.651458 1.753448 22.217467 22.476380 22.541344 22.549502 22.614061 22.675017 22.734770 31.346139 31.462228 41.451629 41.504647 41.560909 29.116959 29.117012 29.117568 22.046953 22.045451 15.955764 15.956366 15.954250 15.953482 15.954598 15.953225 15.954564 2.487158 2.613209 2.812316 1.900764 1.659729 1.840560 1.712955 2.025139 1.678266 1.436221 1.886631 1.357495 1.689919 2.192936 1.678652 1.624951 1.731196 1.890826 1.568325 1.160299 1.702407 2.138759 1.591230 1.466622 1.348194 1.465702 2.333392 2.381167 2.494461 2.384450 1.636476 2.486438 1.809212 1.656995 1.954485 1.391166 2.465760 1.887894 1.509457 1.757821 1.765231 1.442343 1.652542 1.917775 2.173312 2.197545 1.442103 1.435692 1.276326 2.116031 1.467810 2.375282 1.314468 1.310723 1.468324 1.602122 1.700360 2.167699 2.351266 1.393771 1.522156 1.942983 2.478729 2.438316 2.054615 1.635833 2.459639 2.516788 1.686070 2.002618 2.062245 2.397502 1.723946 2.680146 2.070734 2.525645 2.972161 2.768250 2.360277 2.510928 2.393386 2.665045 2.654187 2.314313 2.327137 2.482394 2.727663 2.221518 2.889951 2.581876 2.828384 2.841989 2.991912 2.652113 2.957466 2.968535 2.992278 3.046865 2.628480 2.637725 2.604464 2.696699 3.774164 2.953575 3.765057 4.876228 5.062168 5.357776 57.413946 57.406069 57.405376 57.405054 57.395192 57.398081 57.382930 80.066957 80.070879 105.851975 105.844546 105.838358 6.020331974974D+02 PT603.700S 2018-03-22T23:28:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C C C H H H H H H -0.226694 -0.196166 -0.198900 -0.653134 0.029794 0.312435 0.314095 0.367601 -0.530430 -0.364203 -0.356466 -0.192618 0.285028 0.239122 0.285232 0.193590 0.312438 0.379277 0.00000 -10.00771 -10.00539 -9.97803 -9.95668 -9.95418 -9.95323 -9.94628 -1.10409 -0.97447 -0.94881 -0.88898 -0.82061 -0.74516 -0.73241 -0.64686 -0.62507 -0.59318 -0.53889 -0.52127 -0.49119 -0.48711 -0.46608 -0.45751 -0.44478 -0.42623 -0.42192 -0.40076 -0.39975 -0.38066 -0.35481 -0.35374 -0.31989 -0.27389 -0.26274 -0.25513 -0.23621 -0.23437 -0.22522 -0.13385 -0.12326 -0.05816 -0.02334 0.04101 0.05563 0.07839 0.08488 0.09548 0.11940 0.13012 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13253 0.85919 0.97225 0.87862 1.06574 1.32843 0.97078 0.22553 0.44995 0.38081 1.13276 0.85883 0.99029 0.93008 1.12793 1.11082 1.04784 0.32532 0.31712 0.37804 1.13276 0.85884 0.99018 0.92958 1.35379 0.88273 1.05056 0.44878 0.19454 0.37825 1.15909 0.83127 0.82122 0.77282 0.98156 1.01092 1.14928 0.18889 0.23194 0.50417 1.15966 0.83048 0.89303 0.64720 0.99797 0.94685 0.96565 0.16541 0.06130 0.31570 1.17427 0.81400 0.74933 0.41918 0.91643 0.88802 0.83349 -0.14125 -0.20877 0.25245 1.17447 0.81390 0.77266 0.36105 0.86417 0.93749 0.74292 -0.03233 -0.11724 0.16877 1.17432 0.81406 0.76224 0.34543 0.79126 0.93190 0.87399 -0.08120 -0.24974 0.23168 1.17439 0.81394 0.75528 0.60340 0.92209 0.96787 0.71725 0.14917 0.19877 0.20938 1.17431 0.81414 0.74705 0.54093 0.90576 0.92678 0.80365 0.05710 0.12121 0.26101 1.17442 0.81403 0.75993 0.55943 0.95661 0.92558 0.71970 0.12257 0.11139 0.20642 1.17461 0.81394 0.79170 0.48877 0.85768 0.96921 0.66560 0.08651 0.15951 0.17260 0.50435 0.20621 0.51222 0.25059 0.50572 0.20471 0.51182 0.29362 0.49262 0.19064 0.46213 0.15740 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C C C H H H H H H -0.263851 -0.219038 -0.220020 -0.651155 0.016765 0.302851 0.314125 0.406062 -0.511540 -0.351948 -0.350083 -0.180134 0.289442 0.237187 0.289569 0.194564 0.316742 0.380464 0.00000 -1.72453409e+00 1.39379851e+00 9.59246940e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3833 3.5427 0.0024 5.6360 -89.9459 -59.5091 -70.0829 -6.3540 0.0064 -0.0023 -16.7666 13.6702 3.0964 -6.3540 0.0064 -0.0023 -43.6786 19.8358 0.0174 -18.7827 50.5853 0.0394 8.1562 -5.2049 0.0078 0.0024 -2437.9127 -596.6967 -68.5986 -141.2651 0.0683 -17.1443 -0.0246 0.0005 -0.0188 -471.1382 -355.3054 -135.2511 -0.0370 0.0095 3.5341 0 -604.7183203 4.967E-9 3.508E-4 -12.465572,10.1634416,2.3021305,-4.7240078,0.004735,-0.0017311 C01 [X(C7H6N2O3)] -1.7245341 1.3937985 0.0009592 @ -0.000229509 0.000047654 0.000017429 0.000035875 -0.000228908 0.000095914 0.000132906 0.000282827 0.000096508 0.000156643 0.000185427 0.000000039 -0.001182263 0.000226100 -0.000273848 -0.000063259 -0.000366270 0.000005029 -0.000211862 0.000028714 0.000004576 0.001675067 -0.000598868 0.000061595 -0.000562721 0.000262908 0.000016930 0.000248749 0.000017867 -0.000004704 -0.000614857 0.000285802 0.000014846 0.000677951 -0.000012582 -0.000041688 0.000061698 -0.000038770 0.000000126 0.000018572 -0.000010206 -0.000001229 0.000044208 -0.000006634 -0.000000837 -0.000232326 0.000104042 0.000012661 0.000025951 0.000023515 0.000000247 0.000019179 -0.000202616 -0.000003593 160.0865 AuxInfo=1/0/N:11,10,9,12,6,8,7,4,5,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18O1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s5;s6s8;s7;s8s10;s1s6;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000279260 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H6N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:11,10,9,12,6,8,7,4,5,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18O1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s5;s6s8;s7;s8s10;s1s6;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-969.inp" -scrdir="/scratch/" chk=000279260-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 000279260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001676 0.000351 0.004295 0.001223 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.712033e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 649.1913474475 132 312 132 43 43 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,10,9,12,6,8,7,4,5,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18O1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s5;s6s8;s7;s8s10;s1s6;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.231739 0.000000 6.336744 2.286731 0.000000 2.686055 6.382241 6.392137 0.000000 6.148078 1.295258 1.295255 5.675420 0.000000 2.429729 4.812514 4.189645 2.441565 3.784325 0.000000 2.957663 5.039724 5.053619 1.368609 4.306856 1.451585 0.000000 4.864668 2.371715 2.374358 4.204608 1.470821 2.441198 2.836067 0.000000 3.673966 3.641357 2.774197 3.724636 2.483005 1.415628 2.478696 1.402769 0.000000 4.386099 4.170612 4.810293 2.445792 3.775567 2.482240 1.434819 2.436737 2.839369 0.000000 5.160818 2.776321 3.661058 3.714754 2.498334 2.847449 2.461473 1.423739 2.461745 1.394681 0.000000 1.275182 6.104033 5.075153 2.901420 4.962220 1.465541 2.545784 3.770588 2.480161 3.838690 4.312715 0.000000 3.977543 3.968760 2.428396 4.623523 2.683242 2.187830 3.479373 2.161155 1.095366 3.934416 3.446798 2.702600 0.000000 5.074688 4.828344 5.780820 2.690798 4.657944 3.474685 2.188551 3.432966 3.935066 1.095697 2.161661 4.727755 5.030095 0.000000 6.243226 2.424890 3.977112 4.617051 2.690625 3.940233 3.462131 2.173184 3.438141 2.176070 1.093360 5.405141 4.327435 2.513919 0.000000 2.068723 6.219039 4.801560 4.009468 4.977970 2.190040 3.513858 4.038551 2.637875 4.672212 4.882929 1.114557 2.383036 5.645544 5.947253 0.000000 3.615282 6.813399 7.109089 1.018321 6.265445 3.374335 2.083767 4.814012 4.557162 2.663864 4.049346 3.919163 5.522920 2.474650 4.785859 5.027782 0.000000 1.865892 7.057457 6.762943 1.032924 6.213653 2.591246 2.060013 4.763175 3.998309 3.362934 4.519925 2.478813 4.722820 3.715533 5.495343 3.573749 1.790844 0.000000 C7H6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,10,9,12,6,8,7,4,5,1,2,3/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18O1O1O1NNC3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s5;s6s8;s7;s8s10;s1s6;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;; 2.0356058 0.5683172 0.4442796 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= 3570 NPrTT= 18798 LenC2= 3328 LenP2D= 11992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.99D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -604.405729822756 -603.718074408927 0.687655413829 -602.211542212794 1.506532196133 -604.469611696127 -2.258069483333 -604.668301046875 -0.198689350748 -604.642914077853 0.025386969022 -604.649831098533 -0.006917020680 -604.717683647135 -0.067852548602 -604.718171657508 -0.000488010374 -604.718328373849 -0.000156716340 -604.718331262529 -0.000002888681 -604.718316978312 0.000014284217 -604.718310878808 0.000006099504 -604.718317679706 -0.000006800898 -604.718317929916 -0.000000250211 -604.718318015088 -0.000000085172 -604.718318048044 -0.000000032955 -604.718318051248 -0.000000003204 -604.718318051494 -0.000000000247 -604.718318051525 -0.000000000031 -604.718318051528 -0.000000000003 -604.718318052 21 6.020331998582e+02 -2.712536602309e+03 8.565937369522e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712822. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.71D-15 1.75D-09 XBig12= 9.14D+02 2.53D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.71D-15 1.75D-09 XBig12= 4.52D+02 6.33D+00. 54 vectors produced by pass 2 Test12= 6.71D-15 1.75D-09 XBig12= 1.15D+00 1.96D-01. 54 vectors produced by pass 3 Test12= 6.71D-15 1.75D-09 XBig12= 1.90D-03 6.94D-03. 46 vectors produced by pass 4 Test12= 6.71D-15 1.75D-09 XBig12= 6.05D-07 1.56D-04. 14 vectors produced by pass 5 Test12= 6.71D-15 1.75D-09 XBig12= 1.18D-10 1.61D-06. 2 vectors produced by pass 6 Test12= 6.71D-15 1.75D-09 XBig12= 3.13D-14 2.80D-08. InvSVY: IOpt=1 It= 1 EMax= 4.06D-15 Solved reduced A of dimension 278 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.720 -2.233 119.381 -0.003 0.003 38.939 474.967 -2.065 308.450 -0.007 0.006 55.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT508.400S 2018-03-22T23:30:56.000+01:00 -18.79613 -18.79567 -18.78662 -14.20817 -14.04943 -10.00771 -10.00539 -9.97803 -9.95668 -9.95419 -9.95323 -9.94628 -1.10409 -0.97447 -0.94881 -0.88898 -0.82061 -0.74516 -0.73241 -0.64686 -0.62507 -0.59318 -0.53889 -0.52127 -0.49119 -0.48711 -0.46608 -0.45751 -0.44478 -0.42623 -0.42192 -0.40076 -0.39975 -0.38066 -0.35481 -0.35374 -0.31989 -0.27389 -0.26274 -0.25513 -0.23621 -0.23437 -0.22522 -0.13385 -0.12326 -0.05816 -0.02334 0.04102 0.05563 0.07839 0.08489 0.09548 0.11940 0.13012 0.13322 0.14933 0.15291 0.17612 0.19728 0.19856 0.22826 0.23507 0.24073 0.25592 0.26577 0.29077 0.30086 0.31580 0.31785 0.32470 0.33942 0.34168 0.36119 0.36268 0.37523 0.38412 0.39234 0.40254 0.40313 0.44223 0.46569 0.46675 0.49361 0.49697 0.51715 0.53267 0.53593 0.56817 0.59232 0.60511 0.63883 0.65769 0.66414 0.67190 0.69562 0.70087 0.73928 0.75358 0.79185 0.81716 0.86047 0.86521 0.90313 0.90981 0.93624 0.94240 0.98930 1.02967 1.06058 1.08766 1.13195 1.17014 1.21916 1.28748 1.33015 1.39450 1.43982 1.54406 1.65146 1.75345 22.21747 22.47638 22.54134 22.54950 22.61406 22.67502 22.73477 31.34614 31.46223 41.45163 41.50465 41.56091 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C C C H H H H H H -0.263862 -0.219039 -0.220018 -0.651169 0.016762 0.302833 0.314155 0.406085 -0.511560 -0.351954 -0.350087 -0.180126 0.289447 0.237188 0.289571 0.194564 0.316746 0.380465 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.263862 -0.219039 -0.220018 0.046041 0.016762 0.302833 0.314155 0.406085 -0.222112 -0.114766 -0.060516 0.014437 0.00000 -1.74058048e+00 1.37373266e+00 9.60124894e-04 1.82719778e+02 -2.23265828e+00 1.19380616e+02 -2.60458105e-03 2.76877641e-03 3.89393361e+01 -0.0006 0.0003 0.0005 6.1130 6.4257 12.5234 67.6888 105.0653 149.6713 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 67.6884 105.0643 149.6710 175.2505 260.6351 287.9938 323.3612 342.4092 383.5005 420.6488 439.2419 523.7569 524.0374 560.1591 621.8266 685.6396 686.8651 742.0557 745.9650 784.6613 829.4444 842.0333 913.0330 930.3183 983.9258 991.5218 1049.4090 1085.9460 1157.9058 1197.9054 1240.9017 1274.1931 1331.8703 1354.7630 1374.9677 1425.2304 1453.0211 1476.8774 1544.1054 1586.1621 1617.8392 1634.0546 2932.9759 3142.2169 3156.3391 3183.1375 3319.2991 3621.6155 12.9858 5.9163 6.1079 9.3589 3.5022 6.1322 3.2065 10.6619 5.3335 4.7455 2.6958 6.5308 2.8334 1.3298 7.7030 5.7196 7.3327 3.1320 5.3952 6.7703 1.3694 1.3549 5.2477 1.4497 1.6466 1.3655 1.6444 2.0503 1.1717 4.3172 4.8932 1.6578 2.0577 9.9873 1.4538 5.6442 6.4192 2.6123 4.5832 7.4109 1.4543 6.5760 1.0876 1.0902 1.0919 1.0953 1.0611 1.0910 0.0351 0.0385 0.0806 0.1694 0.1402 0.2997 0.1975 0.7365 0.4622 0.4947 0.3064 1.0555 0.4584 0.2458 1.7549 1.5842 2.0382 1.0161 1.7689 2.4560 0.5551 0.5660 2.5775 0.7392 0.9392 0.7909 1.0670 1.4246 0.9256 3.6500 4.4393 1.5858 2.1506 10.8001 1.6194 6.7549 7.9850 3.3570 6.4383 10.9853 2.2427 10.3453 5.5121 6.3421 6.4092 6.5387 6.8884 8.4313 0.5910 1.8775 0.6795 6.2587 3.1544 8.9948 20.1468 0.4412 0.4424 0.6545 22.3335 1.6653 0.2610 87.2675 8.2230 38.2598 50.4783 2.4758 8.1418 3.8430 193.8205 0.5829 13.3494 5.3814 20.4493 0.6893 0.7383 43.9180 67.1359 381.3613 221.7461 2.6880 12.9882 80.9352 23.0676 49.5056 11.7607 59.9659 138.6698 67.3727 97.9932 464.2225 69.2451 8.5304 1.8401 3.7222 165.9457 67.0663 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.24 0.00 0.00 0.62 0.00 0.00 -0.53 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 0.17 0.00 0.00 0.01 0.00 0.00 -0.25 0.00 0.00 -0.09 0.00 0.00 0.26 0.00 0.00 -0.19 0.00 0.00 -0.03 0.00 0.00 0.13 0.00 0.00 0.16 0.00 0.00 0.21 0.00 0.00 0.31 0.00 0.00 0.05 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 -0.26 0.00 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 -0.13 0.00 0.00 -0.30 0.00 0.00 -0.10 0.00 0.00 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