Gaussian 09 GINC-KIMIK2024 CBGUSER 000076959 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 142.09109999999998 0 1 AuxInfo=1/0/N:11,6,7,8,9,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20OO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s3s4;s1;s6;s7;s8;s9;s11;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23010.inp" -scrdir="/scratch/" chk=000076959.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000076959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 11 11 11 5 11 10 10 19 20 6 7 10 8 9 8 12 9 13 14 15 16 17 18 1.361 1.4269 1.2434 1.3918 1.0116 1.0153 1.3948 1.3949 1.4545 1.3948 1.3948 1.3949 1.0834 1.395 1.0869 1.0848 1.0866 1.0953 1.0954 1.0949 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 A28 A29 A30 A31 5 10 10 19 6 6 7 1 1 8 4 4 8 4 4 9 5 5 6 5 5 7 2 2 3 1 1 1 16 16 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 19 20 20 7 10 10 8 9 9 8 12 12 9 13 13 6 14 14 7 15 15 3 4 4 16 17 18 17 18 18 117.0732 126.0409 119.2409 114.718 120.0024 119.969 120.0285 120.0128 119.9901 119.997 119.9956 123.9462 116.0582 119.9974 121.3785 118.6241 120.0074 123.7656 116.227 120.0001 120.3175 119.6823 120.8593 121.4178 117.7168 111.5571 111.5559 107.1638 112.2785 106.9686 106.9612 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 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 11 11 5 5 5 19 19 20 20 7 7 10 10 6 6 10 10 6 6 7 7 1 1 9 9 1 1 8 8 4 4 12 12 4 4 13 13 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 5 5 11 11 11 10 10 10 10 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 8 9 16 17 18 2 4 2 4 8 12 8 12 9 13 9 13 2 3 2 3 6 14 6 14 7 15 7 15 5 14 5 14 5 15 5 15 0.0047 -179.9067 63.2144 -63.2511 179.9864 179.7265 0.6131 -0.434 -179.5474 0.0047 -179.958 179.9712 0.0084 0.0047 -179.9975 -179.9617 0.036 -179.1057 0.0025 0.8607 179.9689 -179.9067 0.0681 0.0047 179.9795 179.9162 -0.0772 0.0047 -179.9886 -0.0095 -179.9861 179.9562 -0.0205 -0.0095 179.9839 179.9927 -0.0138 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 98 120 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= 3570 NPrTT= 18403 LenC2= 3362 LenP2D= 12033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 5.45D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01336 0.01365 0.01797 0.01800 0.01907 0.02150 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02166 0.02208 0.04841 0.10029 0.10709 0.11959 0.15497 0.16000 0.16000 0.16000 0.16000 0.16023 0.16040 0.16310 0.21922 0.22890 0.23210 0.24510 0.24914 0.25115 0.27005 0.30898 0.33782 0.34194 0.34204 0.35164 0.35226 0.35496 0.35648 0.36142 0.39040 0.42234 0.42794 0.45062 0.45757 0.46014 0.46234 0.46638 0.46848 0.47696 0.54300 0.84509 RFO step: Lambda=-5.54653838D-07. 1 2 0.00068197 0.00000029 0.00000030 0.00000018 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 A30 A31 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 2.64301 2.76954 2.40360 2.62392 1.92083 1.92539 2.67756 2.68821 2.84258 2.68057 2.68250 2.66678 2.07287 2.64819 2.06861 2.06691 2.06721 2.09247 2.09247 2.07766 2.05712 2.15863 2.04630 2.07825 2.06590 2.17493 2.04235 2.17413 2.01392 2.09513 2.11693 2.11654 2.04971 2.11438 2.05331 2.11550 2.08312 2.11354 2.08653 2.09090 2.07024 2.12205 2.10212 2.12609 2.05498 1.94215 1.94216 1.83421 1.91383 1.91501 1.91501 0.00009 -3.14127 1.06993 -1.07012 3.14150 -3.13679 0.00458 0.00071 -3.14110 0.00048 -3.13959 3.14145 0.00138 -0.00061 3.14082 3.14156 -0.00019 -3.13264 0.00918 0.00834 -3.13303 3.14149 -0.00046 -0.00034 3.14089 3.14159 0.00007 0.00022 -3.14130 -0.00002 -3.14125 3.14011 -0.00112 0.00026 -3.14141 -3.14116 0.00035 0.00002 0.00018 -0.00013 0.00013 0.00002 0.00000 0.00009 0.00007 0.00007 -0.00011 0.00005 0.00023 -0.00004 0.00004 -0.00001 0.00006 0.00002 -0.00005 -0.00005 0.00006 -0.00022 0.00008 0.00002 -0.00009 -0.00004 0.00004 0.00000 -0.00004 0.00001 0.00004 0.00001 0.00008 -0.00009 0.00000 0.00002 -0.00001 -0.00003 0.00007 -0.00004 0.00003 -0.00003 0.00000 -0.00010 0.00004 0.00005 -0.00006 -0.00006 -0.00003 0.00011 0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 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 0.00001 0.00001 0.00001 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 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00016 -0.00011 0.00013 -0.00014 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00014 0.00013 -0.00014 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00012 0.00057 -0.00016 0.00028 0.00003 0.00000 0.00020 0.00018 0.00020 -0.00026 0.00012 0.00052 -0.00012 0.00006 -0.00003 0.00015 0.00006 -0.00017 -0.00017 0.00015 -0.00087 0.00044 0.00012 -0.00057 -0.00010 0.00014 -0.00004 -0.00010 -0.00002 0.00012 0.00008 0.00050 -0.00058 -0.00004 0.00005 -0.00001 -0.00015 0.00044 -0.00029 0.00009 -0.00018 0.00009 -0.00040 0.00016 0.00024 -0.00037 -0.00037 -0.00030 0.00086 0.00006 0.00006 -0.00003 -0.00001 0.00036 -0.00022 0.00007 0.00040 0.00041 0.00006 0.00007 0.00006 0.00020 0.00000 0.00014 -0.00007 -0.00006 -0.00001 -0.00001 0.00086 0.00085 0.00080 0.00078 -0.00002 -0.00006 -0.00004 -0.00008 0.00001 0.00001 0.00003 0.00003 0.00000 0.00004 -0.00014 -0.00010 0.00003 0.00002 0.00002 0.00002 0.00014 0.00059 -0.00017 0.00029 0.00003 -0.00001 0.00019 0.00017 0.00019 -0.00027 0.00012 0.00053 -0.00013 0.00006 -0.00003 0.00014 0.00006 -0.00017 -0.00017 0.00015 -0.00084 0.00044 0.00013 -0.00058 -0.00010 0.00014 -0.00004 -0.00008 -0.00004 0.00012 0.00008 0.00051 -0.00059 -0.00004 0.00005 0.00000 -0.00015 0.00046 -0.00030 0.00009 -0.00019 0.00010 -0.00040 0.00016 0.00025 -0.00038 -0.00037 -0.00032 0.00089 0.00006 0.00006 -0.00003 -0.00001 0.00038 -0.00024 0.00007 0.00056 0.00030 0.00019 -0.00007 0.00005 0.00020 -0.00001 0.00014 -0.00006 -0.00006 0.00000 -0.00001 0.00072 0.00098 0.00066 0.00092 -0.00002 -0.00006 -0.00004 -0.00009 0.00001 0.00002 0.00003 0.00004 0.00000 0.00004 -0.00014 -0.00010 0.00002 0.00002 0.00003 0.00002 2.64314 2.77013 2.40344 2.62421 1.92085 1.92538 2.67775 2.68839 2.84277 2.68030 2.68261 2.66731 2.07274 2.64825 2.06857 2.06706 2.06727 2.09229 2.09230 2.07781 2.05627 2.15907 2.04643 2.07768 2.06581 2.17507 2.04231 2.17405 2.01388 2.09525 2.11701 2.11705 2.04912 2.11434 2.05335 2.11549 2.08297 2.11399 2.08622 2.09099 2.07005 2.12215 2.10171 2.12624 2.05523 1.94178 1.94178 1.83390 1.91472 1.91507 1.91507 0.00005 -3.14129 1.07031 -1.07035 3.14157 -3.13623 0.00488 0.00090 -3.14117 0.00053 -3.13939 3.14144 0.00152 -0.00067 3.14076 3.14156 -0.00020 -3.13192 0.01016 0.00899 -3.13211 3.14147 -0.00052 -0.00038 3.14080 -3.14158 0.00009 0.00025 -3.14126 -0.00001 -3.14121 3.13997 -0.00122 0.00028 -3.14139 -3.14114 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000058 0.002760 0.000682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.626906e-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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 11 11 11 5 11 10 10 19 20 6 7 10 8 9 8 12 9 13 14 15 16 17 18 1.3986 1.4656 1.2719 1.3885 1.0165 1.0189 1.4169 1.4225 1.5042 1.4185 1.4195 1.4112 1.0969 1.4014 1.0947 1.0938 1.0939 1.1073 1.1073 1.0994 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 A30 A31 5 10 10 19 6 6 7 1 1 8 4 4 8 4 4 9 5 5 6 5 5 7 2 2 3 1 1 1 16 16 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 19 20 20 7 10 10 8 9 9 8 12 12 9 13 13 6 14 14 7 15 15 3 4 4 16 17 18 17 18 18 117.864 123.6802 117.2443 119.0751 118.3675 124.6142 117.0182 124.5685 115.3892 120.0422 121.2914 121.269 117.4396 121.1452 117.6458 121.209 119.3542 121.0967 119.5491 119.7995 118.616 121.5845 120.4423 121.8159 117.7417 111.2772 111.2773 105.0927 109.6542 109.7219 109.7221 -DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 11 11 5 5 5 19 19 20 20 7 7 10 10 6 6 10 10 6 6 7 7 1 1 9 9 1 1 8 8 4 4 12 12 4 4 13 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 5 5 11 11 11 10 10 10 10 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 8 9 16 17 18 2 4 2 4 8 12 8 12 9 13 9 13 2 3 2 3 6 14 6 14 7 15 7 15 5 14 5 14 5 15 5 0.005 -179.9817 61.3027 -61.3131 179.9947 -179.725 0.2623 0.0407 -179.972 0.0278 -179.8851 179.992 0.0791 -0.0349 179.956 179.9982 -0.011 -179.487 0.5259 0.4777 -179.5095 179.9944 -0.0264 -0.0195 179.9597 -180.0001 0.0043 0.0126 -179.9831 -0.001 -179.9805 179.9151 -0.0644 0.0151 -179.9894 -179.9755 -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 0 142.09109999999998 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13222 0.85946 0.94058 0.87972 1.02061 1.14640 1.30486 0.18084 0.29700 0.46712 1.13246 0.85925 0.96910 0.84796 1.23263 1.13769 1.02957 0.36668 0.31180 0.38000 1.15911 0.83130 0.82353 0.72984 0.98777 0.96708 1.19265 0.23426 0.16906 0.55871 1.17425 0.81392 0.75772 0.39095 0.91158 0.93256 0.81667 -0.06704 -0.30048 0.22645 1.17441 0.81399 0.78259 0.25005 0.78157 0.97568 0.80809 -0.03532 -0.09584 0.18755 1.17434 0.81393 0.75044 0.55604 0.93428 0.93944 0.75891 0.09283 0.09077 0.24387 1.17437 0.81401 0.75569 0.55058 0.93512 0.95402 0.73437 0.08412 0.14610 0.21208 1.17426 0.81407 0.74665 0.51287 0.93557 0.92572 0.80545 0.07179 0.13053 0.28528 1.17430 0.81409 0.74910 0.53386 0.92845 0.93422 0.78874 0.03128 0.14692 0.24734 1.17450 0.81399 0.79507 0.18780 0.93055 0.84212 0.74090 0.13550 0.06530 0.16645 1.17427 0.81430 0.74874 0.68071 0.90208 0.79280 0.97410 0.19368 0.10365 0.18059 0.52631 0.27894 0.51267 0.20394 0.52015 0.22816 0.51466 0.22781 0.51635 0.25831 0.51635 0.25840 0.51597 0.23001 0.49978 0.19152 0.49163 0.17754 3.1595 4.9183 -0.0211 5.8457 -62.4468 -55.1083 -67.6294 -5.8289 0.0995 0.0354 -0.7186 6.6198 -5.9012 -5.8289 0.0995 0.0354 40.5779 -1.5117 0.0188 -8.1112 64.8120 -0.0902 -0.6149 -4.4303 -0.0889 -0.0741 -1984.8285 -406.0678 -75.8143 -91.1377 0.6629 -44.7367 -0.0536 -0.1402 -0.0456 -407.4588 -385.4260 -100.1981 0.5047 0.0978 6.9336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,6,7,8,9,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20OO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s3s4;s1;s6;s7;s8;s9;s11;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.430493 0.000000 6.574368 2.309862 0.000000 4.238068 2.428547 2.476926 0.000000 1.398619 5.089521 5.184804 2.842600 0.000000 3.755638 3.731875 2.956122 1.416904 2.442582 0.000000 3.677364 2.827177 3.748726 1.422542 2.440497 2.438560 0.000000 2.493916 4.893510 4.366672 2.464992 1.418499 1.411201 2.826126 0.000000 2.381947 4.228517 4.933410 2.459582 1.419517 2.820944 1.401361 2.458317 0.000000 5.737389 1.271933 1.388519 1.504228 4.344621 2.586839 2.496089 3.872816 3.802813 0.000000 1.465577 7.498831 7.253444 5.148759 2.453587 4.301415 4.892571 2.891255 3.727542 6.639478 0.000000 4.636861 4.118031 2.677128 2.196431 3.421447 1.096918 3.446750 2.149737 3.917409 2.856579 4.931071 0.000000 4.560526 2.439722 4.020939 2.160324 3.442511 3.419322 1.094660 3.920459 2.179869 2.639910 5.866916 4.341178 0.000000 2.785294 5.859274 5.017998 3.448627 2.193424 2.170309 3.919810 1.093764 3.456443 4.754106 2.587989 2.456186 5.014011 0.000000 2.561130 4.887815 5.899865 3.458935 2.167745 3.914629 2.183184 3.439462 1.093922 4.679052 4.024052 5.010838 2.541524 4.349498 0.000000 2.133489 7.577075 7.140408 5.202849 2.779214 4.228492 5.125240 2.879219 4.098561 6.645309 1.107286 4.723444 6.135956 2.384027 4.522877 0.000000 2.133492 7.579440 7.137666 5.202881 2.779290 4.228546 5.125475 2.879299 4.098792 6.645380 1.107289 4.724049 6.136363 2.384390 4.523192 1.810233 0.000000 2.048372 8.416269 8.307196 6.125295 3.326761 5.366063 5.710543 3.962369 4.429861 7.627169 1.099450 6.027113 6.608872 3.681929 4.484770 1.804581 1.804585 0.000000 6.400418 3.242776 1.016458 2.696468 5.059604 2.647670 4.101529 4.014390 5.092048 2.127566 6.885058 2.021686 4.598620 4.473330 6.135235 6.697203 6.691027 7.969831 0.000000 7.563821 2.506662 1.018871 3.396123 6.169002 3.974648 4.554757 5.384817 5.820457 2.064306 8.270102 3.651110 4.642730 6.027823 6.734851 8.151733 8.149473 9.320501 1.754376 0.000000 3.3120286 0.5510678 0.4739239 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= 126 126 126 126 126 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 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= 18403 LenC2= 3349 LenP2D= 11923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.45D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -514.576949344784 -514.509659282330 0.067290062453 -514.703719573195 -0.194060290865 -514.711265781128 -0.007546207934 -514.784602085599 -0.073336304470 -514.792146624651 -0.007544539053 -514.792630724726 -0.000484100075 -514.792763584626 -0.000132859901 -514.792769899061 -0.000006314435 -514.792775638916 -0.000005739855 -514.792775566461 0.000000072455 -514.792775835735 -0.000000269274 -514.792775873513 -0.000000037778 -514.792775888814 -0.000000015302 -514.792775890334 -0.000000001520 -514.792775890372 -0.000000000038 -514.792775890379 -0.000000000006 -514.792775890 17 5.130507101266e+02 -2.354771335657e+03 7.507500016305e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24305052e+00 1.93500047e+00 -8.30213940e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.018382314 -0.027551581 -0.000058012 -0.027733290 -0.029810263 -0.000367271 -0.007071384 0.006211500 -0.000465457 -0.002812700 0.014368780 -0.000657446 -0.001971664 0.012224096 0.000125703 0.015561735 0.002017974 -0.000096589 0.009284235 -0.012844101 -0.000067808 -0.012333845 0.019582980 0.000029797 -0.001541245 -0.016465435 -0.000035813 -0.007536914 0.021235744 0.001635281 0.020671655 0.005280434 0.000002894 -0.005511473 0.005168613 0.000011942 -0.007059129 -0.000451370 0.000020581 0.006738734 0.001354673 0.000017006 0.004755928 -0.003526303 0.000004419 -0.003729508 0.007198747 0.003868843 -0.003704179 0.007201653 -0.003835945 0.003536424 -0.005344346 0.000003506 0.006288601 0.000442033 -0.000170206 -0.004214295 -0.006293827 0.000034577 0.029810263 0.009977196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -514.805445944432 -514.805576128916 -0.000130184484 -514.805561794645 0.000014334271 -514.805579515368 -0.000017720723 -514.805599795076 -0.000020279708 -514.805598178257 0.000001616819 -514.805600106595 -0.000001928338 -514.805600103772 0.000000002823 -514.805600137611 -0.000000033839 -514.805600137757 -0.000000000147 -514.805600137877 -0.000000000119 -514.805600137877 0.000000000000 -514.805600138 12 5.123328289360e+02 -2.331687825357e+03 7.397014152256e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 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 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 -18.803919 -18.725098 -14.018333 -10.001889 -9.976842 -9.960060 -9.925932 -9.919038 -9.918915 -9.910639 -9.909830 -0.980074 -0.937778 -0.822757 -0.785356 -0.702124 -0.688565 -0.648141 -0.575759 -0.562706 -0.525576 -0.504542 -0.483180 -0.448775 -0.430638 -0.422548 -0.406071 -0.390360 -0.381657 -0.368070 -0.358261 -0.338722 -0.336675 -0.316654 -0.288619 -0.282402 -0.238593 -0.222994 -0.203617 -0.199070 -0.067009 -0.045895 0.021734 0.033058 0.046713 0.082697 0.093836 0.106502 0.111826 0.139751 0.150936 0.159773 0.161914 0.169881 0.179302 0.193333 0.206048 0.222704 0.227633 0.238322 0.263455 0.264439 0.282304 0.288348 0.294718 0.310834 0.326358 0.339733 0.347077 0.352176 0.382518 0.385633 0.388761 0.396010 0.399040 0.411770 0.429903 0.432323 0.432885 0.448630 0.487755 0.493390 0.520311 0.525805 0.541517 0.577876 0.616366 0.630731 0.655477 0.693740 0.717565 0.759867 0.766449 0.782163 0.795506 0.827702 0.859734 0.876045 0.903401 0.927977 0.970521 0.980375 0.995124 1.035759 1.037561 1.041950 1.069248 1.082430 1.124167 1.172964 1.200679 1.285583 1.318790 1.346664 1.465730 1.702056 1.768807 22.251322 22.489772 22.503094 22.558390 22.568620 22.648308 22.709826 22.773306 31.458373 41.545386 41.567710 29.116389 29.117833 22.045928 15.958169 15.957237 15.958279 15.954844 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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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13233 0.85936 0.94629 0.89990 0.98489 1.13885 1.30530 0.18510 0.32869 0.47734 1.13252 0.85921 0.97186 0.85863 1.23137 1.11050 1.03492 0.38878 0.30533 0.39057 1.15912 0.83130 0.82383 0.73192 0.98590 0.96797 1.18828 0.23105 0.17057 0.55064 1.17433 0.81400 0.75261 0.44691 0.88933 0.91910 0.80659 -0.06516 -0.27270 0.23552 1.17450 0.81403 0.78028 0.30906 0.76475 0.96071 0.79547 -0.04282 -0.08714 0.19888 1.17439 0.81400 0.74956 0.56630 0.91865 0.93017 0.75877 0.07257 0.08940 0.24818 1.17441 0.81402 0.75586 0.56424 0.93272 0.94461 0.72619 0.07446 0.13957 0.21778 1.17431 0.81414 0.74575 0.52462 0.92064 0.91367 0.80544 0.06382 0.11779 0.28484 1.17434 0.81410 0.74963 0.55158 0.92305 0.92562 0.78102 0.04163 0.13941 0.24782 1.17457 0.81404 0.79295 0.22815 0.91138 0.83625 0.72954 0.13410 0.05416 0.17317 1.17435 0.81432 0.74855 0.68851 0.86141 0.80863 0.96552 0.16914 0.12142 0.18559 0.51938 0.28702 0.50837 0.20966 0.51552 0.24283 0.51091 0.23396 0.51151 0.26550 0.51151 0.26552 0.51267 0.23825 0.49592 0.19170 0.48798 0.17635 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C H H H H H H H H H -0.258058 -0.283681 -0.640575 0.299461 0.332270 -0.321988 -0.343875 -0.365016 -0.348213 0.151690 -0.537447 0.193597 0.281967 0.241651 0.255127 0.222988 0.222968 0.249079 0.312389 0.335665 0.00000 1.18594065e+00 2.00228700e+00 -9.76957303e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0144 5.0893 -0.0248 5.9151 -58.9938 -56.3801 -68.2633 -6.7198 0.1226 0.0050 2.2186 4.8323 -7.0509 -6.7198 0.1226 0.0050 42.5668 -2.7027 -0.1693 -5.7268 66.5137 -0.3336 -0.1569 -5.4177 -0.1972 0.0669 -2023.8258 -408.5608 -77.0851 -113.1111 1.3535 -47.2854 -0.1477 -0.1219 -0.0717 -437.4371 -413.2619 -99.7353 -0.1114 0.3820 5.9568 0 -514.8056001 9.259E-9 1.028E-4 1.6494794,3.5927049,-5.2421843,-4.9959723,0.0911611,0.0037134 C01 [X(C8H9N1O2)] 1.1859406 2.002287 -0.0097696 @ -0.000040285 -0.000251388 0.000000900 0.000024307 0.000128674 0.000000246 -0.000015932 -0.000024815 -0.000001769 -0.000015942 -0.000012762 -0.000004842 -0.000078952 0.000180299 -0.000000185 -0.000268251 0.000068356 0.000002313 -0.000022910 -0.000063190 -0.000006806 0.000349026 -0.000134931 -0.000000750 -0.000013352 -0.000020051 0.000000509 -0.000004858 -0.000254306 0.000011534 0.000008809 0.000426892 -0.000000173 0.000085767 -0.000008129 0.000006105 0.000024327 -0.000005468 0.000001285 -0.000016551 0.000083053 0.000001213 0.000028167 -0.000011846 0.000000092 -0.000002628 -0.000084446 0.000002589 -0.000003008 -0.000083753 -0.000002591 0.000043373 -0.000027071 -0.000000512 -0.000074354 0.000049165 -0.000009705 -0.000006752 0.000045717 0.000000547 142.09109999999998 AuxInfo=1/0/N:11,6,7,8,9,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20OO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s3s4;s1;s6;s7;s8;s9;s11;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000076959 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:11,6,7,8,9,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20OO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s3s4;s1;s6;s7;s8;s9;s11;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2952.inp" -scrdir="/scratch/" chk=000076959-Freq.chk nprocshared=4 mem=7GB #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 000076959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000422 0.000102 0.028787 0.005672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.389213e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 564.8479659581 128 300 128 40 40 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 0 142.09109999999998 AuxInfo=1/0/N:11,6,7,8,9,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20OO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s3s4;s1;s6;s7;s8;s9;s11;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.430493 0.000000 6.574368 2.309861 0.000000 4.238068 2.428548 2.476926 0.000000 1.398619 5.089521 5.184804 2.842600 0.000000 3.755638 3.731875 2.956122 1.416904 2.442582 0.000000 3.677364 2.827178 3.748725 1.422542 2.440498 2.438560 0.000000 2.493917 4.893510 4.366671 2.464992 1.418499 1.411201 2.826126 0.000000 2.381947 4.228518 4.933411 2.459582 1.419517 2.820944 1.401362 2.458317 0.000000 5.737389 1.271933 1.388518 1.504228 4.344621 2.586838 2.496089 3.872815 3.802813 0.000000 1.465577 7.498831 7.253444 5.148759 2.453586 4.301415 4.892571 2.891255 3.727541 6.639478 0.000000 4.636861 4.118032 2.677129 2.196432 3.421447 1.096918 3.446750 2.149737 3.917409 2.856579 4.931070 0.000000 4.560526 2.439723 4.020939 2.160324 3.442511 3.419322 1.094660 3.920459 2.179870 2.639911 5.866916 4.341179 0.000000 2.785294 5.859274 5.017997 3.448626 2.193424 2.170309 3.919810 1.093763 3.456443 4.754106 2.587989 2.456185 5.014011 0.000000 2.561130 4.887816 5.899865 3.458934 2.167745 3.914629 2.183184 3.439463 1.093921 4.679052 4.024052 5.010838 2.541524 4.349497 0.000000 2.133489 7.577076 7.140408 5.202849 2.779214 4.228492 5.125241 2.879219 4.098562 6.645309 1.107285 4.723444 6.135957 2.384027 4.522877 0.000000 2.133492 7.579440 7.137666 5.202882 2.779290 4.228546 5.125476 2.879300 4.098792 6.645380 1.107290 4.724049 6.136363 2.384390 4.523192 1.810232 0.000000 2.048372 8.416270 8.307196 6.125295 3.326761 5.366064 5.710543 3.962370 4.429861 7.627169 1.099450 6.027113 6.608872 3.681930 4.484770 1.804581 1.804585 0.000000 6.400418 3.242776 1.016458 2.696468 5.059604 2.647670 4.101529 4.014390 5.092049 2.127566 6.885058 2.021687 4.598620 4.473330 6.135235 6.697203 6.691027 7.969831 0.000000 7.563821 2.506662 1.018872 3.396123 6.169003 3.974648 4.554757 5.384817 5.820458 2.064306 8.270102 3.651111 4.642730 6.027823 6.734852 8.151734 8.149474 9.320501 1.754376 0.000000 C8H9NO2 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 0 142.09109999999998 AuxInfo=1/0/N:11,6,7,8,9,4,5,10,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1/rA:20OO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s1;s4;s4;s5s6;s5s7;s2s3s4;s1;s6;s7;s8;s9;s11;s11;s11;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 3.3120285 0.5510678 0.4739239 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= 18403 LenC2= 3349 LenP2D= 11923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 6.45D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -514.595052935551 -514.492412564624 0.102640370927 -514.715104445856 -0.222691881233 -514.727486970194 -0.012382524337 -514.795127323814 -0.067640353621 -514.804870087348 -0.009742763534 -514.805419136715 -0.000549049366 -514.805569565625 -0.000150428911 -514.805576524498 -0.000006958872 -514.805595877362 -0.000019352865 -514.805595628108 0.000000249255 -514.805596059999 -0.000000431891 -514.805596079621 -0.000000019623 -514.805596106120 -0.000000026498 -514.805596107269 -0.000000001149 -514.805596107309 -0.000000000041 -514.805596107316 -0.000000000006 -514.805596107316 -0.000000000001 -514.805596107 18 5.123328489389e+02 -2.331687834819e+03 7.397014238150e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164212. 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= 8256 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= 5.59D-15 1.59D-09 XBig12= 3.65D+02 1.55D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.59D-15 1.59D-09 XBig12= 1.34D+02 2.68D+00. 60 vectors produced by pass 2 Test12= 5.59D-15 1.59D-09 XBig12= 6.33D-01 9.15D-02. 60 vectors produced by pass 3 Test12= 5.59D-15 1.59D-09 XBig12= 3.52D-04 2.13D-03. 42 vectors produced by pass 4 Test12= 5.59D-15 1.59D-09 XBig12= 4.16D-08 2.87D-05. 7 vectors produced by pass 5 Test12= 5.59D-15 1.59D-09 XBig12= 2.39D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 5.59D-15 1.59D-09 XBig12= 5.60D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.48D-15 Solved reduced A of dimension 291 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.174 0.944 102.714 -0.001 -0.002 45.687 289.443 8.539 227.187 0.114 0.036 66.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT554.400S 2017-06-10T00:17:01.000+02:00 -18.80392 -18.72510 -14.01833 -10.00189 -9.97684 -9.96006 -9.92593 -9.91904 -9.91891 -9.91064 -9.90983 -0.98007 -0.93778 -0.82276 -0.78536 -0.70212 -0.68856 -0.64814 -0.57576 -0.56271 -0.52558 -0.50454 -0.48318 -0.44877 -0.43064 -0.42255 -0.40607 -0.39036 -0.38166 -0.36807 -0.35826 -0.33872 -0.33667 -0.31665 -0.28862 -0.28240 -0.23859 -0.22299 -0.20362 -0.19907 -0.06701 -0.04589 0.02173 0.03306 0.04671 0.08270 0.09384 0.10650 0.11183 0.13975 0.15094 0.15977 0.16191 0.16988 0.17930 0.19333 0.20605 0.22270 0.22763 0.23832 0.26346 0.26444 0.28230 0.28835 0.29472 0.31083 0.32636 0.33973 0.34708 0.35218 0.38252 0.38563 0.38876 0.39601 0.39904 0.41177 0.42990 0.43232 0.43289 0.44863 0.48776 0.49339 0.52031 0.52581 0.54152 0.57788 0.61637 0.63073 0.65548 0.69374 0.71757 0.75987 0.76645 0.78216 0.79551 0.82770 0.85974 0.87605 0.90340 0.92798 0.97052 0.98037 0.99512 1.03576 1.03756 1.04195 1.06925 1.08243 1.12417 1.17296 1.20068 1.28558 1.31879 1.34666 1.46573 1.70206 1.76881 22.25132 22.48977 22.50309 22.55839 22.56862 22.64831 22.70983 22.77331 31.45837 41.54539 41.56771 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 O O N C C C C C C C C H H H H H H H H H -0.258061 -0.283682 -0.640579 0.299482 0.332286 -0.322003 -0.343874 -0.365027 -0.348217 0.151688 -0.537444 0.193596 0.281966 0.241652 0.255128 0.222987 0.222967 0.249079 0.312389 0.335666 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.258061 -0.283682 0.007477 0.299482 0.332286 -0.128407 -0.061908 -0.123375 -0.093089 0.151688 0.157589 0.00000 -1.19472248e+00 -1.99705752e+00 -9.76888318e-03 1.58174307e+02 9.44063225e-01 1.02713562e+02 -6.98891409e-04 -1.80042291e-03 4.56871728e+01 -37.8185 -7.5490 0.0006 0.0009 0.0011 6.8226 7.7760 71.6174 133.0255 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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