Gaussian 09 GINC-KIMIK2033 CBGUSER 000292153 EM64L-G09RevD.01 10-Apr-2018 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 206.15489999999988 0 1 AuxInfo=1/0/N:14,11,13,10,7,8,9,12,6,3,4,5,2,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:23SOO1O1O1NC3C3C3C3CC3CCHHHHHHHHH/rB:;;;;s4s5;s1;s6s7;s1;s8s9;s7;s2s3s9;s2;s13;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6349.inp" -scrdir="/scratch/" chk=000292153.chk nprocshared=4 mem=7GB #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 000292153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 R21 R22 R23 1 1 2 2 3 4 5 6 7 7 8 9 9 10 11 11 11 13 13 13 14 14 14 7 9 12 13 12 6 6 8 8 11 10 10 12 15 16 17 18 14 19 20 21 22 23 1.7287 1.7373 1.3708 1.4755 1.212 1.2196 1.2226 1.4562 1.389 1.4606 1.4407 1.3663 1.4567 1.0908 1.1109 1.1109 1.0991 1.5119 1.1036 1.1036 1.0971 1.0993 1.0993 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 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 A32 A33 A34 A35 A36 A37 A38 7 12 4 4 5 1 1 8 6 6 7 1 1 10 8 8 9 7 7 7 16 16 17 2 2 3 2 2 2 14 14 19 13 13 13 21 21 22 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 13 5 8 8 8 11 11 7 10 10 10 12 12 9 15 15 16 17 18 17 18 18 3 9 9 14 19 20 19 20 20 21 22 23 22 23 23 93.0896 116.4297 124.6673 117.5425 117.7902 109.6403 121.5232 128.8364 124.8383 121.3094 113.8523 111.3366 118.1208 130.5427 112.0812 122.3264 125.5923 111.1981 111.1981 114.867 103.6948 107.6011 107.6003 122.4211 110.6292 126.9497 103.4893 107.5394 107.5392 113.8152 113.8152 110.0588 111.1976 111.5405 111.5406 107.8873 107.8874 106.5672 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 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 D39 D40 D41 D42 D43 D44 9 9 7 7 13 13 12 12 12 4 4 5 5 1 1 11 11 1 1 1 8 8 8 6 6 7 7 1 1 12 12 1 1 10 10 2 2 2 19 19 19 20 20 20 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 7 7 9 9 12 12 13 13 13 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 8 11 10 12 3 9 14 19 20 7 10 7 10 6 10 6 10 16 17 18 16 17 18 9 15 9 15 8 15 8 15 2 3 2 3 21 22 23 21 22 23 21 22 23 -0.0006 179.9982 0.0004 179.9997 -0.0005 -179.9998 -179.9991 -59.2483 59.2502 -179.9948 0.0057 0.0084 -179.9911 -179.9987 0.0008 0.0025 -179.998 122.5261 -122.4638 0.0306 -57.4753 57.5348 -179.9708 179.999 -0.0013 -0.0005 179.9992 0.0 -179.9997 -179.9992 0.0011 179.9911 -0.0082 -0.0098 179.9909 -179.9981 -59.5167 59.5205 63.6021 -175.9165 -56.8793 -63.5986 56.8828 175.92 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|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-06 115 138 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5033 LenP2D= 16667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.44D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00609 0.00692 0.00948 0.01288 0.01339 0.01504 0.01574 0.01583 0.01747 0.01784 0.02014 0.02077 0.02153 0.05331 0.05435 0.05711 0.05852 0.07414 0.07581 0.09819 0.11384 0.13473 0.15259 0.15859 0.16000 0.16014 0.16017 0.16065 0.16208 0.18670 0.21586 0.23236 0.24070 0.25000 0.25000 0.25000 0.25014 0.25252 0.26015 0.27015 0.28758 0.29951 0.31706 0.32195 0.32507 0.32948 0.33288 0.33314 0.33759 0.33849 0.33969 0.34101 0.34750 0.35650 0.36664 0.37711 0.38962 0.46294 0.48603 0.50773 0.65004 0.94953 0.97283 RFO step: Lambda=-8.42836242D-07. 1 2 0.00058727 0.00000021 0.00000041 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A32 A33 A34 A35 A36 A37 A38 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 D39 D40 D41 D42 D43 D44 3.38975 3.42633 2.63290 2.83232 2.37691 2.44350 2.44899 2.76088 2.65281 2.83244 2.71528 2.61436 2.77851 2.05919 2.08734 2.08735 2.08341 2.88004 2.08806 2.08806 2.08856 2.08448 2.08448 1.58682 2.01947 2.16330 2.05215 2.06774 1.91197 2.08755 2.28366 2.15659 2.10946 2.01713 1.94647 2.06796 2.26875 1.96238 2.15958 2.16122 1.93047 1.93047 1.94610 1.84695 1.90350 1.90346 2.16780 1.93896 2.17643 1.86170 1.88667 1.88667 1.96792 1.96792 1.88967 1.91261 1.93769 1.93768 1.89058 1.89058 1.89344 0.00002 -3.14158 -0.00002 3.14158 -0.00001 -3.14158 -3.14155 -1.02086 1.02094 3.14154 -0.00007 -0.00014 3.14144 3.14155 -0.00002 -0.00002 3.14158 2.12170 -2.12100 0.00033 -1.01991 1.02057 -3.14128 -3.14157 0.00003 0.00001 -3.14158 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00002 0.00000 -3.14157 -3.14159 -1.05390 1.05391 1.07333 -3.12217 -1.01436 -1.07331 1.01437 3.12219 -0.00019 -0.00001 -0.00017 0.00008 -0.00003 -0.00001 0.00001 -0.00018 0.00033 -0.00009 0.00012 -0.00005 0.00024 0.00002 0.00004 0.00004 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00007 0.00007 0.00006 -0.00006 0.00003 -0.00012 0.00009 0.00001 -0.00003 0.00002 0.00019 -0.00007 -0.00011 0.00004 -0.00008 0.00004 0.00001 -0.00009 0.00008 0.00007 0.00007 -0.00001 -0.00010 -0.00002 -0.00002 0.00013 -0.00003 -0.00009 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00002 -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 0.00002 -0.00002 0.00000 0.00002 -0.00002 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00063 -0.00016 -0.00044 0.00021 -0.00010 -0.00003 -0.00003 -0.00072 0.00067 -0.00034 0.00037 -0.00018 0.00055 0.00007 0.00013 0.00013 0.00004 0.00004 -0.00008 -0.00008 -0.00008 0.00021 0.00021 0.00014 -0.00020 0.00003 -0.00038 0.00035 0.00014 -0.00020 0.00006 0.00067 -0.00025 -0.00041 0.00005 -0.00034 0.00029 0.00008 -0.00060 0.00052 0.00041 0.00041 0.00007 -0.00086 -0.00004 -0.00004 0.00044 -0.00011 -0.00033 -0.00033 -0.00004 -0.00004 0.00014 0.00014 0.00011 0.00031 -0.00001 -0.00001 -0.00006 -0.00006 -0.00019 -0.00005 -0.00003 0.00005 0.00003 0.00005 -0.00006 0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00005 0.00005 0.00004 0.00004 0.00002 0.00002 0.00024 -0.00032 -0.00003 0.00026 -0.00029 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00007 -0.00004 0.00005 -0.00006 0.00000 0.00012 -0.00012 0.00018 0.00031 0.00006 -0.00019 -0.00006 -0.00031 -0.00063 -0.00017 -0.00046 0.00022 -0.00010 -0.00003 -0.00003 -0.00075 0.00066 -0.00035 0.00038 -0.00019 0.00054 0.00007 0.00014 0.00014 0.00003 0.00002 -0.00008 -0.00008 -0.00008 0.00021 0.00021 0.00014 -0.00019 0.00001 -0.00035 0.00034 0.00015 -0.00020 0.00006 0.00066 -0.00023 -0.00043 0.00005 -0.00036 0.00031 0.00009 -0.00061 0.00053 0.00041 0.00041 0.00008 -0.00087 -0.00004 -0.00004 0.00043 -0.00011 -0.00032 -0.00035 -0.00003 -0.00004 0.00014 0.00014 0.00013 0.00033 -0.00001 -0.00001 -0.00006 -0.00006 -0.00020 -0.00005 -0.00003 0.00005 0.00003 0.00005 -0.00006 0.00000 -0.00005 0.00006 0.00004 0.00004 0.00000 0.00000 0.00004 0.00004 0.00002 0.00002 0.00025 -0.00033 -0.00003 0.00027 -0.00030 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00007 -0.00004 0.00005 -0.00005 0.00000 0.00013 -0.00013 0.00019 0.00032 0.00006 -0.00019 -0.00006 -0.00032 3.38912 3.42616 2.63244 2.83253 2.37680 2.44347 2.44896 2.76013 2.65347 2.83208 2.71566 2.61418 2.77905 2.05926 2.08748 2.08749 2.08344 2.88006 2.08798 2.08798 2.08848 2.08469 2.08469 1.58696 2.01928 2.16331 2.05179 2.06808 1.91212 2.08734 2.28372 2.15725 2.10923 2.01670 1.94652 2.06760 2.26906 1.96247 2.15897 2.16175 1.93088 1.93089 1.94618 1.84607 1.90345 1.90343 2.16823 1.93885 2.17610 1.86136 1.88663 1.88663 1.96806 1.96806 1.88979 1.91294 1.93768 1.93767 1.89052 1.89052 1.89324 -0.00003 3.14157 0.00003 -3.14158 0.00004 3.14155 -3.14155 -1.02091 1.02100 3.14158 -0.00002 -0.00014 3.14144 -3.14159 0.00002 0.00000 -3.14158 2.12194 -2.12133 0.00029 -1.01964 1.02027 -3.14129 -3.14158 0.00001 0.00001 3.14159 -0.00003 3.14158 3.14158 0.00000 -3.14153 -0.00002 0.00005 3.14156 -3.14159 -1.05377 1.05378 1.07352 -3.12185 -1.01430 -1.07351 1.01431 3.12186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000331 0.000067 0.002049 0.000587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.832457e-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 R21 R22 R23 1 1 2 2 3 4 5 6 7 7 8 9 9 10 11 11 11 13 13 13 14 14 14 7 9 12 13 12 6 6 8 8 11 10 10 12 15 16 17 18 14 19 20 21 22 23 1.7938 1.8131 1.3933 1.4988 1.2578 1.293 1.296 1.461 1.4038 1.4989 1.4369 1.3835 1.4703 1.0897 1.1046 1.1046 1.1025 1.5241 1.105 1.105 1.1052 1.1031 1.1031 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001 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 A32 A33 A34 A35 A36 A37 A38 7 12 4 4 5 1 1 8 6 6 7 1 1 10 8 8 9 7 7 7 16 16 17 2 2 3 2 2 2 14 14 19 13 13 13 21 21 22 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 13 5 8 8 8 11 11 7 10 10 10 12 12 9 15 15 16 17 18 17 18 18 3 9 9 14 19 20 19 20 20 21 22 23 22 23 23 90.9182 115.7069 123.9478 117.5793 118.4728 109.5481 119.6077 130.8442 123.5638 120.8632 115.573 111.5245 118.4855 129.99 112.4362 123.7349 123.8289 110.6079 110.608 111.5035 105.8222 109.0623 109.0605 124.2056 111.0942 124.7002 106.6677 108.0981 108.0982 112.7537 112.7537 108.27 109.5847 111.0212 111.0212 108.3223 108.3223 108.4861 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D37 D38 D39 D40 D41 D42 D43 9 9 7 7 13 13 12 12 12 4 4 5 5 1 1 11 11 1 1 1 8 8 8 6 6 7 7 1 1 12 12 1 1 10 10 2 2 2 19 19 19 20 20 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 7 7 9 9 12 12 13 13 13 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 8 11 10 12 3 9 14 19 20 7 10 7 10 6 10 6 10 16 17 18 16 17 18 9 15 9 15 8 15 8 15 2 3 2 3 21 22 23 21 22 23 21 22 0.0013 180.0006 -0.001 -180.0008 -0.0008 180.0006 -179.9977 -58.4911 58.4957 179.9969 -0.0039 -0.008 179.9912 -180.0022 -0.0014 -0.0014 -180.0006 121.5643 -121.5246 0.0187 -58.4366 58.4745 -179.9822 -179.9985 0.0015 0.0007 180.0007 0.0003 180.0003 180.0002 0.0002 -180.0003 0.0012 -0.0001 180.0013 -179.9996 -60.3841 60.3848 61.4972 -178.8873 -58.1183 -61.4964 58.1191 -DE/DX = 0.0|-DE/DX = 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6.310541 5.779531 3.745503 4.369693 7.780282 2.449328 0.000000 6.473149 2.424763 4.256208 6.823239 8.536797 7.255956 7.240495 6.460379 4.774095 5.026312 8.738330 3.718384 1.524053 0.000000 3.710619 2.681372 4.188784 2.563983 4.096868 2.813088 3.425121 2.234056 2.186294 1.089675 4.832284 2.943343 4.108809 4.442868 0.000000 3.589371 6.889952 6.586826 4.466591 2.648195 3.211867 2.152233 2.986537 4.619293 4.285787 1.104573 6.020456 8.318331 9.202578 5.162763 0.000000 3.589112 6.889910 6.586586 4.467044 2.648659 3.212301 2.152239 2.986748 4.619214 4.285890 1.104578 6.020323 8.318248 9.202586 5.162933 1.762241 0.000000 2.839844 6.750960 5.911495 5.526991 3.959146 4.255789 2.161836 3.509570 4.392683 4.541169 1.102493 5.634170 8.069618 9.166735 5.583345 1.797502 1.797487 0.000000 5.410383 2.120435 2.705615 7.217305 8.473360 7.292525 6.583971 6.182382 4.056020 4.827523 8.011701 2.699216 1.104955 2.201434 4.684641 8.485527 8.669368 8.214756 0.000000 5.410409 2.120434 2.705668 7.217277 8.473301 7.292498 6.583985 6.182375 4.056034 4.827513 8.011721 2.699250 1.104955 2.201435 4.684614 8.669475 8.485372 8.214858 1.790910 0.000000 7.390203 3.396898 4.896991 7.921313 9.639202 8.359939 8.269362 7.540707 5.757502 6.104259 9.762758 4.578340 2.161822 1.105219 5.546952 10.243466 10.243446 10.140064 2.549717 2.549712 0.000000 6.610885 2.679795 4.679505 6.493812 8.300153 7.017111 7.217219 6.339646 4.872339 4.942462 8.705061 3.999303 2.178431 1.103059 4.257089 9.215683 9.042949 9.203011 3.115331 2.549331 1.790178 0.000000 6.610869 2.679800 4.679475 6.493856 8.300224 7.017150 7.217214 6.339662 4.872335 4.942481 8.705050 3.999284 2.178430 1.103059 4.257129 9.042923 9.215767 9.202926 2.549324 3.115331 1.790179 1.790272 0.000000 1.0275774 0.3321879 0.2522369 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 28761 LenC2= 5005 LenP2D= 16498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.57D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1062.50710349404 -1062.48048457937 0.026618914673 -1062.85489120939 -0.374406630020 -1062.78934214290 0.065549066485 -1062.91931444958 -0.129972306672 -1062.95321294473 -0.033898495155 -1062.96138954319 -0.008176598462 -1062.96337495494 -0.001985411751 -1062.96348009705 -0.000105142104 -1062.96348211016 -0.000002013109 -1062.96344347024 0.000038639913 -1062.96344298695 0.000000483289 -1062.96344354277 -0.000000555814 -1062.96344359105 -0.000000048286 -1062.96344376677 -0.000000175716 -1062.96344377241 -0.000000005643 -1062.96344377274 -0.000000000330 -1062.96344377276 -0.000000000011 -1062.96344377276 -0.000000000005 -1062.96344377 19 1.060166721206e+03 -4.478437814854e+03 1.367075254902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.24626319e-01 5.20716580e-01 -3.64508200e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004129291 0.048720988 -0.000011942 0.007585672 -0.017247803 0.000002955 -0.027587604 0.065087669 -0.000008357 -0.035813629 -0.092035877 0.000013228 0.094771342 0.026662786 0.000003585 -0.047985051 0.053579694 -0.000012220 0.008318043 -0.012382122 0.000007734 -0.020225077 -0.003441224 -0.000002416 -0.012996666 -0.007763699 0.000002522 0.013368682 -0.022724037 0.000004298 0.030486660 0.007743760 0.000003680 0.021304827 -0.046180254 0.000005185 0.001563544 -0.001318355 0.000000362 -0.005999461 -0.007726904 0.000000625 -0.001780617 0.001800137 -0.000000158 -0.002468588 0.000896352 -0.001770446 -0.002459432 0.000892845 0.001763629 -0.004325637 0.002160584 -0.000001578 -0.003942868 0.000642575 -0.001022541 -0.003942902 0.000642760 0.001022074 -0.005444860 0.000206387 -0.000000232 0.000851591 0.000891520 -0.003711075 0.000851325 0.000892216 0.003711088 0.094771342 0.023390177 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1062.98582885700 -1062.98746228345 -0.001633426444 -1062.98746332192 -0.000001038472 -1062.98745509486 0.000008227054 -1062.98746837810 -0.000013283234 -1062.98748199791 -0.000013619813 -1062.98748571483 -0.000003716921 -1062.98746772264 0.000017992188 -1062.98746789415 -0.000000171508 -1062.98746777829 0.000000115859 -1062.98746789493 -0.000000116635 -1062.98746791304 -0.000000018109 -1062.98746791482 -0.000000001787 -1062.98746791504 -0.000000000214 -1062.98746791509 -0.000000000047 -1062.98746791509 -0.000000000001 -1062.98746792 16 1.059015655571e+03 -4.436801947856e+03 1.347094556699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 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 -88.159575 -18.820277 -18.805130 -18.804822 -18.775765 -14.219969 -10.051686 -9.994921 -9.989777 -9.975526 -9.968993 -9.954297 -9.929543 -9.904875 -7.760714 -5.782553 -5.777662 -5.772508 -1.114653 -1.021877 -0.958488 -0.945369 -0.859021 -0.760302 -0.742904 -0.714812 -0.671925 -0.649078 -0.599147 -0.565051 -0.519144 -0.513453 -0.489794 -0.477549 -0.466601 -0.448738 -0.443234 -0.423716 -0.414963 -0.410008 -0.395421 -0.391695 -0.371855 -0.364268 -0.355491 -0.352037 -0.348066 -0.328978 -0.317145 -0.274344 -0.271978 -0.266422 -0.262369 -0.247699 -0.246604 -0.242986 -0.141349 -0.114141 -0.042005 -0.025629 0.008054 0.021509 0.048309 0.069851 0.079337 0.089316 0.098704 0.121357 0.134026 0.138246 0.153737 0.154527 0.161013 0.162800 0.163524 0.179534 0.182517 0.184546 0.193410 0.223384 0.227241 0.235063 0.257129 0.258734 0.261727 0.274683 0.275126 0.281587 0.283931 0.303559 0.308634 0.324582 0.332802 0.342732 0.350815 0.359131 0.393695 0.398387 0.414339 0.437755 0.439809 0.451535 0.467892 0.476963 0.496287 0.507494 0.523424 0.542178 0.544578 0.550985 0.583346 0.602363 0.628245 0.667541 0.674516 0.699126 0.723600 0.734238 0.738500 0.776197 0.791143 0.821920 0.827129 0.848609 0.853321 0.881398 0.895126 0.910356 0.930893 0.944930 0.980390 1.026980 1.050766 1.054838 1.057412 1.070243 1.073911 1.090962 1.120811 1.214669 1.255985 1.278634 1.304828 1.366959 1.548541 1.650490 1.723133 1.732929 5.052290 5.081488 5.211213 7.464737 22.265341 22.428789 22.476682 22.551554 22.597414 22.609379 22.638632 22.711390 31.338419 41.444679 41.494323 41.531452 41.546083 191.736540 121.095747 29.115744 29.116840 29.116936 29.117207 22.046910 15.956308 15.955312 15.954016 15.952960 15.959776 15.953497 15.955749 15.956506 18.392686 17.454670 17.461032 17.470526 2.488328 2.480310 2.813122 2.802429 1.717168 2.030799 1.720519 1.542769 1.931155 1.882152 1.780251 1.672294 1.656743 2.430727 1.522481 1.655596 1.960486 1.168517 2.350860 1.591877 2.098332 1.099386 1.211706 1.629611 1.474256 1.321962 1.504797 1.296021 1.933900 1.269616 2.059963 2.165993 2.282724 2.006386 2.399032 1.468490 2.487293 2.567357 2.549541 1.946504 2.129804 2.125430 2.674649 1.916912 2.293304 2.146478 1.552826 1.942797 1.225646 1.338423 1.350936 2.241026 1.138326 1.660222 1.084769 1.973109 1.457743 1.162319 1.703277 1.976496 2.097968 2.290471 1.257454 1.098161 1.781332 1.225421 1.436271 1.265878 1.944672 1.685485 1.972967 1.328320 2.034546 1.279573 1.916155 2.045772 1.580428 2.207697 1.593744 2.327191 2.681801 1.449777 2.802509 2.243164 3.005515 2.645373 2.430131 2.449036 2.504899 2.189769 2.519752 2.513104 2.387573 2.425882 2.591740 2.653035 2.400154 2.632213 2.204578 2.408642 2.351944 2.484425 2.526216 2.738550 2.653582 2.810048 2.867978 3.036494 2.711160 2.892865 2.980832 2.742112 2.852833 2.954613 2.785383 2.456822 2.527206 2.647828 2.827971 2.794235 2.986709 3.119563 2.699369 2.933244 2.823554 3.876355 4.876933 5.066718 5.344498 5.369962 13.835212 13.886662 13.866790 29.831051 57.408985 57.412556 57.405089 57.404192 57.390921 57.384583 57.389783 57.390303 80.066867 105.851755 105.849339 105.841101 105.838890 495.368614 1.059015655571D+03 PT792.500S 2018-04-10T08:49:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O N C C C C C C C C H H H H H H H H H 0.373280 -0.258316 -0.220101 -0.182803 -0.189310 0.049074 -0.157180 0.300402 -0.297430 -0.312009 -0.738101 0.302711 -0.220837 -0.680513 0.320255 0.264732 0.264695 0.233123 0.231961 0.231959 0.215789 0.234310 0.234309 0.00000 -14.21997 -10.05169 -9.99492 -9.98978 -9.97553 -9.96899 -9.95430 -9.92954 -9.90488 -7.76071 -5.78255 -5.77766 -5.77251 -1.11465 -1.02188 -0.95849 -0.94537 -0.85902 -0.76030 -0.74290 -0.71481 -0.67192 -0.64908 -0.59915 -0.56505 -0.51914 -0.51345 -0.48979 -0.47755 -0.46660 -0.44874 -0.44323 -0.42372 -0.41496 -0.41001 -0.39542 -0.39170 -0.37185 -0.36427 -0.35549 -0.35204 -0.34807 -0.32898 -0.31715 -0.27434 -0.27198 -0.26642 -0.26237 -0.24770 -0.24660 -0.24299 -0.14135 -0.11414 -0.04200 -0.02563 0.00805 0.02151 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74111 1.22724 0.97932 1.00540 1.10408 0.88267 1.79015 1.79822 1.80580 0.21151 0.20999 0.20942 0.60049 0.70867 0.79622 0.28691 0.51093 0.81175 1.13241 0.85927 0.95224 0.89807 1.02505 1.12758 1.25946 0.22988 0.31811 0.46776 1.13255 0.85914 0.97703 0.86078 1.25242 1.09656 1.02071 0.38996 0.27352 0.38366 1.13277 0.85882 0.99177 0.93210 1.31087 0.93011 1.04263 0.41807 0.21578 0.37275 1.13276 0.85884 0.99000 0.93456 0.89911 1.34207 1.04575 0.19778 0.42967 0.37986 1.15965 0.83048 0.89315 0.64826 0.96899 0.97508 0.96894 0.09941 0.11266 0.31200 1.17449 0.81388 0.75212 0.63149 0.88821 0.88897 0.76070 -0.02222 0.01999 0.26315 1.17433 0.81403 0.76228 0.30632 0.86601 0.84597 0.88643 -0.07103 -0.16822 0.21474 1.17436 0.81392 0.74089 0.67916 0.89203 0.84980 0.85838 -0.02768 -0.03012 0.30666 1.17437 0.81398 0.75474 0.55154 0.89491 0.96629 0.75426 0.08516 0.11385 0.18569 1.17417 0.81433 0.72593 0.71192 0.86552 0.92764 0.94659 0.11860 0.20187 0.22321 1.17456 0.81390 0.80050 0.20019 0.89842 0.81610 0.75194 -0.00089 0.08636 0.15705 1.17445 0.81421 0.75191 0.60121 0.64853 0.94158 0.98096 0.03183 0.07561 0.19832 1.17421 0.81437 0.72611 0.68368 0.92159 0.86284 0.93834 0.20003 0.11952 0.22926 0.50047 0.17620 0.49995 0.23397 0.49995 0.23398 0.50828 0.26573 0.51262 0.25366 0.51262 0.25366 0.50673 0.27750 0.50844 0.25843 0.50844 0.25843 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O N C C C C C C C C H H H H H H H H H 0.320129 -0.269836 -0.246328 -0.205665 -0.210398 0.031368 -0.170792 0.369147 -0.257387 -0.294784 -0.709754 0.301871 -0.218599 -0.669943 0.323332 0.266087 0.266079 0.225999 0.233724 0.233723 0.215765 0.233131 0.233131 0.00000 -8.56034509e-01 5.80127577e-01 -9.04069770e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1758 1.4745 -0.0002 2.6284 -83.2271 -96.8406 -87.0062 22.1953 -0.0024 0.0022 5.7975 -7.8159 2.0184 22.1953 -0.0024 0.0022 -94.5426 -31.0801 0.1293 7.3680 -0.4982 0.0385 3.4968 -16.5384 0.0448 -0.0118 -3672.3859 -1332.2893 -105.8673 151.9552 -0.0344 0.5536 0.1457 -0.0508 0.1275 -907.7677 -636.7592 -228.3437 0.0575 -0.0474 -45.1130 0 -1062.9874679 5.876E-9 1.349E-4 4.3103035,-5.8109665,1.5006629,16.501687,-0.0017617,0.0016342 C01 [X(C8H9N1O4S1)] -0.8560345 0.5801276 -0.0000904 @ 0.000138403 -0.000106440 0.000002009 0.000229519 0.000074872 0.000000875 0.000093942 0.000011988 0.000001193 -0.000051342 0.000036413 0.000003438 0.000017623 -0.000015022 0.000003881 -0.000093460 0.000108320 -0.000009571 -0.000107816 0.000509307 -0.000000711 0.000289211 -0.000485859 0.000001812 0.000300268 -0.000069205 0.000000125 -0.000245640 0.000097494 0.000000796 -0.000262207 -0.000040957 -0.000001276 -0.000482785 -0.000087690 -0.000003600 -0.000090512 0.000078203 0.000000297 -0.000081189 0.000073871 -0.000000035 0.000069587 -0.000051660 0.000000090 0.000087457 -0.000006766 -0.000018323 0.000087553 -0.000007689 0.000018926 -0.000002948 0.000026064 0.000000136 0.000009264 -0.000009480 -0.000022094 0.000009432 -0.000009470 0.000021952 0.000025398 -0.000031128 0.000000016 0.000030114 -0.000047610 -0.000055005 0.000030128 -0.000047556 0.000055069 206.15489999999988 AuxInfo=1/0/N:14,11,13,10,7,8,9,12,6,3,4,5,2,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:23SOO1O1O1NC3C3C3C3CC3CCHHHHHHHHH/rB:;;;;s4s5;s1;s6s7;s1;s8s9;s7;s2s3s9;s2;s13;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000292153 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H9NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.15489999999988 0 1 AuxInfo=1/0/N:14,11,13,10,7,8,9,12,6,3,4,5,2,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:23SOO1O1O1NC3C3C3C3CC3CCHHHHHHHHH/rB:;;;;s4s5;s1;s6s7;s1;s8s9;s7;s2s3s9;s2;s13;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6801.inp" -scrdir="/scratch/" chk=000292153-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 000292153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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| 0.000550 0.000129 0.008186 0.003314 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.418263e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.7042143191 166 384 166 56 56 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 23 23 23 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 0 0 0 206.15489999999988 AuxInfo=1/0/N:14,11,13,10,7,8,9,12,6,3,4,5,2,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:23SOO1O1O1NC3C3C3C3CC3CCHHHHHHHHH/rB:;;;;s4s5;s1;s6s7;s1;s8s9;s7;s2s3s9;s2;s13;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.051964 0.000000 3.102004 2.343846 0.000000 4.947812 5.245277 6.511305 0.000000 4.613037 6.543477 7.101997 2.285396 0.000000 4.044886 5.331869 6.131128 1.293046 1.295952 0.000000 1.793780 4.883934 4.649132 3.661254 2.855108 2.524475 0.000000 2.621723 4.284053 4.745478 2.357058 2.370507 1.460995 1.403806 0.000000 1.813137 2.361699 2.418588 4.166867 4.713584 3.712545 2.570866 2.344330 0.000000 2.653694 2.870901 3.720680 2.798103 3.682206 2.520490 2.403463 1.436864 1.383462 0.000000 2.849721 6.372083 5.925617 4.478091 2.861133 3.192892 1.498860 2.639970 4.034926 3.864018 0.000000 2.827057 1.393270 1.257805 5.334901 6.149696 5.079518 3.998769 3.781639 1.470325 2.586566 5.418975 0.000000 5.276128 1.498797 2.767931 6.660100 8.040207 6.819836 6.310541 5.779532 3.745503 4.369693 7.780282 2.449327 0.000000 6.473150 2.424763 4.256208 6.823239 8.536797 7.255956 7.240496 6.460379 4.774095 5.026312 8.738330 3.718384 1.524054 0.000000 3.710620 2.681372 4.188784 2.563984 4.096869 2.813089 3.425122 2.234057 2.186294 1.089675 4.832285 2.943343 4.108809 4.442867 0.000000 3.589372 6.889953 6.586826 4.466591 2.648194 3.211867 2.152234 2.986537 4.619293 4.285788 1.104573 6.020456 8.318331 9.202578 5.162764 0.000000 3.589112 6.889911 6.586586 4.467044 2.648658 3.212301 2.152239 2.986748 4.619214 4.285891 1.104579 6.020324 8.318248 9.202587 5.162934 1.762242 0.000000 2.839843 6.750961 5.911495 5.526990 3.959146 4.255789 2.161836 3.509570 4.392683 4.541170 1.102492 5.634170 8.069617 9.166735 5.583346 1.797503 1.797487 0.000000 5.410384 2.120434 2.705616 7.217305 8.473361 7.292525 6.583971 6.182382 4.056021 4.827523 8.011701 2.699216 1.104954 2.201434 4.684641 8.485528 8.669369 8.214757 0.000000 5.410410 2.120434 2.705668 7.217277 8.473301 7.292498 6.583985 6.182375 4.056033 4.827512 8.011721 2.699250 1.104955 2.201435 4.684614 8.669476 8.485373 8.214859 1.790909 0.000000 7.390204 3.396898 4.896991 7.921314 9.639203 8.359939 8.269362 7.540708 5.757502 6.104259 9.762758 4.578340 2.161823 1.105219 5.546952 10.243466 10.243447 10.140064 2.549716 2.549712 0.000000 6.610886 2.679794 4.679505 6.493813 8.300153 7.017111 7.217219 6.339647 4.872339 4.942462 8.705061 3.999303 2.178432 1.103059 4.257088 9.215683 9.042949 9.203011 3.115330 2.549330 1.790179 0.000000 6.610870 2.679800 4.679476 6.493857 8.300225 7.017151 7.217215 6.339663 4.872335 4.942482 8.705051 3.999285 2.178431 1.103059 4.257129 9.042924 9.215768 9.202927 2.549324 3.115331 1.790178 1.790272 0.000000 C8H9NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.15489999999988 AuxInfo=1/0/N:14,11,13,10,7,8,9,12,6,3,4,5,2,1/E:(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1/rA:23SOO1O1O1NC3C3C3C3CC3CCHHHHHHHHH/rB:;;;;s4s5;s1;s6s7;s1;s8s9;s7;s2s3s9;s2;s13;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0275773 0.3321878 0.2522369 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= 5671 NPrTT= 28761 LenC2= 5005 LenP2D= 16498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.57D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1062.51106053134 -1062.31630281015 0.194757721185 -1062.75548451628 -0.439181706127 -1062.11972709695 0.635757419326 -1062.91651427368 -0.796787176727 -1062.92883707309 -0.012322799411 -1062.98249557706 -0.053658503968 -1062.98668088270 -0.004185305640 -1062.98732701041 -0.000646127713 -1062.98734092419 -0.000013913777 -1062.98734710486 -0.000006180667 -1062.98743537654 -0.000088271682 -1062.98743371460 0.000001661935 -1062.98743553328 -0.000001818677 -1062.98743548271 0.000000050570 -1062.98743562097 -0.000000138258 -1062.98743563015 -0.000000009181 -1062.98743563074 -0.000000000588 -1062.98743563086 -0.000000000121 -1062.98743563086 -0.000000000004 -1062.98743563089 -0.000000000029 -1062.98743563 21 1.059015789146e+03 -4.436802165564e+03 1.347094726468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406266. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.56D-15 1.39D-09 XBig12= 4.78D+02 1.51D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.56D-15 1.39D-09 XBig12= 6.59D+02 7.66D+00. 69 vectors produced by pass 2 Test12= 8.56D-15 1.39D-09 XBig12= 1.44D+00 1.67D-01. 69 vectors produced by pass 3 Test12= 8.56D-15 1.39D-09 XBig12= 1.44D-03 4.43D-03. 53 vectors produced by pass 4 Test12= 8.56D-15 1.39D-09 XBig12= 3.02D-07 6.27D-05. 16 vectors produced by pass 5 Test12= 8.56D-15 1.39D-09 XBig12= 2.72D-11 9.58D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.39D-09 XBig12= 3.75D-15 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 347 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.128 1.400 145.476 0.001 -0.001 62.143 374.353 7.933 364.146 0.007 -0.006 95.036 (Enter /mnt/data/applications/G09/g09/l716.exe) PT883.600S 2018-04-10T08:53:39.000+02:00 -88.15957 -18.82028 -18.80513 -18.80483 -18.77576 -14.21997 -10.05168 -9.99491 -9.98977 -9.97552 -9.96899 -9.95429 -9.92954 -9.90488 -7.76071 -5.78255 -5.77766 -5.77250 -1.11465 -1.02188 -0.95849 -0.94537 -0.85902 -0.76030 -0.74290 -0.71481 -0.67192 -0.64908 -0.59915 -0.56505 -0.51914 -0.51345 -0.48979 -0.47755 -0.46660 -0.44874 -0.44323 -0.42372 -0.41496 -0.41000 -0.39542 -0.39169 -0.37185 -0.36426 -0.35549 -0.35203 -0.34806 -0.32898 -0.31715 -0.27434 -0.27198 -0.26642 -0.26237 -0.24770 -0.24660 -0.24299 -0.14135 -0.11414 -0.04200 -0.02563 0.00806 0.02151 0.04831 0.06986 0.07934 0.08932 0.09870 0.12136 0.13402 0.13825 0.15374 0.15453 0.16101 0.16280 0.16353 0.17953 0.18252 0.18456 0.19341 0.22339 0.22726 0.23507 0.25714 0.25877 0.26173 0.27474 0.27512 0.28160 0.28393 0.30355 0.30863 0.32459 0.33287 0.34274 0.35084 0.35914 0.39370 0.39839 0.41433 0.43775 0.43982 0.45153 0.46790 0.47698 0.49630 0.50749 0.52341 0.54219 0.54457 0.55098 0.58333 0.60235 0.62823 0.66755 0.67451 0.69912 0.72356 0.73423 0.73850 0.77620 0.79115 0.82191 0.82714 0.84862 0.85332 0.88140 0.89514 0.91037 0.93090 0.94493 0.98038 1.02697 1.05077 1.05484 1.05741 1.07024 1.07391 1.09097 1.12083 1.21471 1.25599 1.27863 1.30485 1.36696 1.54857 1.65049 1.72313 1.73293 5.05230 5.08149 5.21120 7.46475 22.26535 22.42880 22.47668 22.55156 22.59742 22.60938 22.63864 22.71140 31.33842 41.44468 41.49432 41.53145 41.54608 191.73655 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 21 22 23 S O O O O N C C C C C C C C H H H H H H H H H 0.320072 -0.269858 -0.246342 -0.205662 -0.210379 0.031321 -0.170790 0.369270 -0.257308 -0.294923 -0.709810 0.301922 -0.218578 -0.669957 0.323361 0.266102 0.266094 0.226010 0.233711 0.233710 0.215770 0.233133 0.233132 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 S O O O O N C C C C C C C C 0.320072 -0.269858 -0.246342 -0.205662 -0.210379 0.031321 -0.170790 0.369270 -0.257308 0.028438 0.048395 0.301922 0.248843 0.012078 0.00000 -8.15488413e-01 -6.35956526e-01 -5.48945086e-05 1.93127501e+02 1.39979626e+00 1.45476357e+02 1.13070559e-03 -9.44835065e-04 6.21432016e+01 -12.1791 -6.4241 -3.3805 -0.0022 -0.0020 0.0022 26.9181 52.5895 66.5818 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9147 52.5849 66.5769 71.7557 80.1776 139.4284 144.9310 158.2462 180.2767 227.8800 242.0097 280.0074 294.6687 310.1587 342.8419 375.3571 434.7550 473.5777 489.5762 564.6766 646.5130 686.3339 702.1611 702.8890 719.1136 750.9054 798.8614 810.7710 848.4057 918.1226 991.5033 1016.4999 1026.9670 1055.3582 1112.3773 1133.9664 1143.3038 1172.9593 1215.2139 1237.4532 1248.5459 1331.6569 1359.2263 1370.9730 1400.2678 1402.1465 1441.9626 1458.2715 1462.3356 1473.1188 1485.4623 1509.2464 1544.5217 1617.5246 2994.7463 2998.3938 3012.4511 3072.3948 3075.9040 3094.8773 3104.5506 3111.5897 3222.3361 2.9374 6.7591 5.0371 4.0775 3.9535 1.1848 2.4602 5.9340 6.0168 5.2472 1.2748 5.7472 5.1573 4.7672 5.2155 6.7623 9.0828 5.6553 7.1223 5.0435 6.3610 6.1193 8.0789 7.4952 9.9246 8.7130 1.1007 3.7809 4.0902 1.3970 3.1695 1.4281 2.6645 2.8648 2.2320 1.4575 1.8310 2.8175 11.7120 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