Gaussian 09 GINC-KIMIK2023 CBGUSER 000277292 EM64L-G09RevD.01 20-Mar-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 150.1347 -1 1 AuxInfo=1/0/N:9,10,7,8,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:16S3O1O1NC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4;s5;s5;s6s7;s6s8;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16477.inp" -scrdir="/scratch/" chk=000277292.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 000277292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 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 (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 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 10 2 3 5 6 15 16 7 8 9 10 9 11 10 12 13 14 1.5094 1.5096 1.8623 1.4428 1.0124 1.0124 1.3888 1.3889 1.4065 1.4066 1.4013 1.0929 1.4013 1.0929 1.0816 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 15 1 1 7 4 4 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 5 5 15 16 16 7 8 8 9 10 10 9 11 11 10 12 12 7 13 13 8 14 14 116.5829 101.2678 101.2583 113.0458 113.0454 109.1089 119.5436 119.5353 120.7963 119.5374 119.533 120.8842 120.2479 119.432 120.3063 120.2475 119.4275 120.3112 118.9062 120.832 120.2617 118.9066 120.8283 120.2649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 15 15 16 16 1 1 8 8 1 1 7 7 4 4 10 10 4 4 9 9 5 5 11 11 5 5 12 12 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 7 8 7 8 9 10 9 10 9 11 9 11 10 12 10 12 7 13 7 13 8 14 8 14 6 13 6 13 6 14 6 14 31.852 -152.1758 152.1767 -31.8511 -28.9027 153.5264 -153.4848 28.9442 174.7794 -6.5708 -1.1409 177.5088 -174.7793 6.5721 1.1414 -177.5072 -177.0778 2.7629 0.4596 -179.6998 177.0784 -2.7627 -0.4591 179.6998 0.3367 -179.505 -178.3012 1.8572 -0.3375 179.5045 178.299 -1.8589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 2926 NPrTT= 14762 LenC2= 2732 LenP2D= 9656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.91D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00649 0.01126 0.01588 0.01762 0.02014 0.02038 0.02058 0.02132 0.02187 0.02217 0.02321 0.09552 0.13270 0.15915 0.15998 0.16000 0.16023 0.16077 0.16599 0.21627 0.22006 0.23380 0.24968 0.25001 0.28245 0.30070 0.34442 0.34686 0.35795 0.36058 0.36952 0.40901 0.41434 0.43222 0.44749 0.45579 0.45607 0.46834 0.48255 0.51894 0.73572 RFO step: Lambda=-2.67533658D-07. 1 2 3 0.00122791 0.00000174 0.00000000 0.00000213 0.00000135 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.21168 3.21130 3.69324 2.67492 1.92060 1.92061 2.65865 2.65853 2.69074 2.69057 2.67200 2.07531 2.67220 2.07531 2.07903 2.07893 2.03408 1.72968 1.73000 2.08133 2.08140 2.05405 2.08818 2.08953 2.10420 2.10155 2.10163 2.08001 2.09364 2.05793 2.12982 2.09378 2.05825 2.12937 2.09729 2.08411 2.10171 2.09713 2.08445 2.10153 0.50755 -2.58028 2.58370 -0.50413 -0.19606 2.94402 -2.94569 0.19438 -3.10929 -0.03073 -0.02192 3.05664 3.10907 0.03044 0.02174 -3.05689 -3.12671 0.02755 0.01638 -3.11254 3.12654 -0.02808 -0.01656 3.11201 0.00266 3.13146 -3.07322 0.05557 -0.00231 -3.13075 3.07368 -0.05476 -0.00015 -0.00008 0.00018 -0.00015 -0.00010 -0.00010 -0.00006 -0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 -0.00003 0.00002 0.00000 -0.00006 0.00001 0.00001 0.00000 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00020 -0.00016 0.00060 -0.00002 -0.00005 -0.00005 0.00005 0.00009 0.00001 0.00001 -0.00006 0.00002 -0.00008 0.00003 0.00000 0.00001 -0.00018 0.00031 0.00029 0.00008 0.00008 0.00022 0.00018 0.00007 -0.00024 0.00006 0.00006 -0.00012 0.00013 -0.00003 -0.00010 0.00013 -0.00012 -0.00002 0.00005 -0.00001 -0.00005 0.00005 -0.00001 -0.00004 0.00096 0.00069 0.00094 0.00066 0.00055 0.00040 -0.00057 -0.00072 -0.00009 -0.00018 0.00020 0.00011 0.00013 0.00027 -0.00016 -0.00002 -0.00004 0.00002 0.00010 0.00016 0.00008 -0.00004 -0.00006 -0.00018 -0.00017 -0.00023 -0.00007 -0.00014 0.00009 0.00021 -0.00006 0.00006 -0.00024 -0.00013 0.00047 -0.00048 -0.00020 -0.00020 -0.00006 -0.00003 0.00005 0.00006 0.00000 0.00000 -0.00005 0.00004 -0.00004 -0.00003 0.00000 0.00000 -0.00026 0.00058 0.00055 0.00064 0.00017 -0.00019 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00033 -0.00031 0.00002 0.00003 -0.00001 -0.00004 0.00009 -0.00004 -0.00004 0.00006 -0.00003 0.00073 0.00078 0.00066 0.00071 0.00235 0.00245 -0.00280 -0.00270 -0.00045 0.00020 -0.00051 0.00014 0.00044 -0.00012 0.00049 -0.00007 0.00003 -0.00006 -0.00007 -0.00015 -0.00005 0.00006 0.00005 0.00016 0.00030 0.00039 -0.00040 -0.00032 -0.00025 -0.00037 0.00032 0.00021 -0.00044 -0.00029 0.00107 -0.00050 -0.00024 -0.00024 -0.00001 0.00006 0.00006 0.00007 -0.00007 0.00002 -0.00013 0.00007 -0.00003 -0.00002 -0.00018 0.00031 0.00003 0.00066 0.00063 0.00085 0.00035 -0.00012 -0.00022 0.00006 0.00005 -0.00011 0.00015 0.00030 -0.00041 0.00015 -0.00009 -0.00004 0.00001 0.00008 -0.00009 0.00001 0.00005 -0.00007 0.00169 0.00147 0.00160 0.00138 0.00290 0.00285 -0.00337 -0.00342 -0.00054 0.00002 -0.00031 0.00025 0.00057 0.00016 0.00033 -0.00008 -0.00001 -0.00003 0.00003 0.00001 0.00003 0.00002 -0.00002 -0.00003 0.00013 0.00015 -0.00048 -0.00045 -0.00016 -0.00015 0.00026 0.00027 3.21124 3.21101 3.69431 2.67442 1.92036 1.92037 2.65865 2.65859 2.69080 2.69064 2.67193 2.07533 2.67207 2.07538 2.07900 2.07891 2.03391 1.72999 1.73003 2.08199 2.08203 2.05490 2.08853 2.08942 2.10398 2.10161 2.10168 2.07990 2.09379 2.05823 2.12941 2.09393 2.05816 2.12933 2.09730 2.08419 2.10162 2.09715 2.08450 2.10146 0.50925 -2.57881 2.58530 -0.50275 -0.19316 2.94687 -2.94906 0.19096 -3.10983 -0.03071 -0.02223 3.05689 3.10964 0.03060 0.02207 -3.05697 -3.12673 0.02751 0.01641 -3.11253 3.12656 -0.02806 -0.01657 3.11199 0.00280 3.13161 -3.07370 0.05512 -0.00247 -3.13090 3.07395 -0.05449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000043 0.004860 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.028651e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 10 2 3 5 6 15 16 7 8 9 10 9 11 10 12 13 14 1.6995 1.6993 1.9544 1.4155 1.0163 1.0163 1.4069 1.4068 1.4239 1.4238 1.414 1.0982 1.4141 1.0982 1.1002 1.1001 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 15 1 1 7 4 4 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 5 5 15 16 16 7 8 8 9 10 10 9 11 11 10 12 12 7 13 13 8 14 14 116.5444 99.1036 99.1215 119.2517 119.2555 117.6886 119.6441 119.7215 120.5618 120.4101 120.4143 119.1756 119.9568 117.9108 122.0296 119.9645 117.9292 122.0037 120.1659 119.4107 120.4194 120.1569 119.43 120.4089 -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 = 0.0|-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 = 0.0|-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 2 2 3 3 15 15 16 16 1 1 8 8 1 1 7 7 4 4 10 10 4 4 9 9 5 5 11 11 5 5 12 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 7 8 7 8 9 10 9 10 9 11 9 11 10 12 10 12 7 13 7 13 8 14 8 14 6 13 6 13 6 14 6 29.0807 -147.8391 148.0354 -28.8845 -11.2333 168.6796 -168.7758 11.1371 -178.1494 -1.7609 -1.2559 175.1326 178.1368 1.7443 1.2457 -175.1468 -179.1475 1.5783 0.9385 -178.3356 179.1374 -1.6088 -0.9487 178.3052 0.1526 179.4194 -176.0827 3.184 -0.1322 -179.3787 176.109 -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 0 150.1347 AuxInfo=1/0/N:9,10,7,8,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:16S3O1O1NC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4;s5;s5;s6s7;s6s8;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 1.509435 0.000000 1.509555 2.568354 0.000000 6.079556 6.587462 6.587150 0.000000 1.862346 2.616347 2.616259 4.222756 0.000000 4.640087 5.182390 5.182132 1.442785 2.781016 0.000000 2.819196 2.947914 3.859018 3.737570 1.388822 2.418166 0.000000 2.819116 3.859044 2.947570 3.737529 1.388866 2.418170 2.415142 0.000000 4.132230 4.331764 5.004663 2.461861 2.419375 1.406514 1.401344 2.805977 0.000000 4.132137 5.004759 4.331365 2.461841 2.419371 1.406554 2.805968 1.401301 2.446969 0.000000 2.925095 2.540031 4.179169 4.626731 2.148236 3.414672 1.092888 3.398786 2.168833 3.898402 0.000000 2.924862 4.178965 2.539467 4.626738 2.148238 3.414725 3.398759 1.092901 3.898422 2.168858 4.288459 0.000000 4.976179 4.940767 5.960176 2.692537 3.399325 2.169721 2.159040 3.887608 1.081646 3.429260 2.498137 4.979981 0.000000 4.976097 5.960256 4.940344 2.692427 3.399355 2.169724 3.887605 2.159040 3.429234 1.081651 4.979967 2.498237 4.327709 0.000000 6.565686 6.864852 7.166507 1.012361 4.723877 2.061569 3.985131 4.457053 2.604388 3.289324 4.713139 5.411900 2.444531 3.621432 0.000000 6.565634 7.166641 6.864437 1.012362 4.723850 2.061566 4.456985 3.985140 3.289211 2.604478 5.411754 4.713242 3.621344 2.444644 1.649474 0.000000 3.3214905 0.6484735 0.5525134 -9.77264 -9.77262 -9.76337 -9.76335 -9.73980 -7.60939 -5.63042 -5.62797 -5.61958 -0.79020 -0.72773 -0.68196 -0.63678 -0.54824 -0.53349 -0.42763 -0.42153 -0.36432 -0.34375 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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 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 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 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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74111 1.22725 0.97854 1.00533 1.15296 0.65897 1.79375 1.79516 1.80602 0.21084 0.20934 0.20882 0.65231 0.67791 0.80926 0.44947 0.17372 0.57099 1.13253 0.85927 0.94400 1.01069 1.18765 0.98832 1.21920 0.52510 0.36319 0.53409 1.13253 0.85927 0.94400 1.01070 1.19505 1.01930 1.18075 0.53186 0.39176 0.49883 1.15930 0.83105 0.83462 0.80034 0.94809 0.96164 1.17911 0.22665 0.15165 0.55493 1.17441 0.81382 0.74390 0.64286 0.93503 0.90963 0.75809 0.00856 0.07912 0.23423 1.17444 0.81411 0.76834 0.32528 0.80664 0.95348 0.80085 -0.07538 -0.14931 0.20086 1.17439 0.81403 0.75385 0.51085 0.91960 0.95600 0.74314 -0.02636 0.14148 0.23405 1.17439 0.81403 0.75386 0.51085 0.91670 0.95824 0.74378 -0.04729 0.16908 0.22734 1.17431 0.81413 0.74613 0.50149 0.92545 0.90615 0.81600 0.10238 0.12566 0.29058 1.17431 0.81413 0.74613 0.50147 0.92726 0.90367 0.81665 0.11862 0.10617 0.29383 0.51216 0.22317 0.51214 0.22312 0.52442 0.26631 0.52442 0.26627 0.51100 0.23165 0.51099 0.23163 -12.0423 0.5489 -0.7201 12.0763 -102.0467 -73.1768 -73.0663 0.1846 -13.2972 0.6287 -19.2834 9.5864 9.6970 0.1846 -13.2972 0.6287 -171.4365 10.1779 10.3247 -55.2414 5.2691 10.1318 -12.5954 3.1088 -2.4042 3.8512 -2241.6445 -452.8093 -106.3417 21.1013 -186.1768 39.4458 17.5620 -24.8283 20.8254 -475.0546 -388.3178 -102.8589 14.6754 -25.0838 15.5734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:9,10,7,8,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:16S3O1O1NC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4;s5;s5;s6s7;s6s8;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 1.699549 0.000000 1.699348 2.890953 0.000000 6.201414 6.670385 6.672102 0.000000 1.954378 2.785523 2.785747 4.247440 0.000000 4.785908 5.312261 5.313708 1.415508 2.832024 0.000000 2.918721 3.040750 4.039273 3.754569 1.406899 2.459696 0.000000 2.919773 4.038700 3.041683 3.754562 1.406833 2.459599 2.443631 0.000000 4.246114 4.407805 5.151736 2.464049 2.442405 1.423878 1.413959 2.828442 0.000000 4.246985 5.150717 4.409319 2.464022 2.442537 1.423787 2.828627 1.414068 2.455843 0.000000 2.978267 2.552303 4.351377 4.661841 2.152186 3.467518 1.098208 3.420830 2.202826 3.924498 0.000000 2.980446 4.351541 2.553466 4.661649 2.152331 3.467282 3.420983 1.098207 3.924339 2.202654 4.295469 0.000000 5.105548 4.995439 6.129192 2.693622 3.441869 2.185484 2.187453 3.928484 1.100176 3.451359 2.554044 5.023924 0.000000 5.106548 6.127878 4.996760 2.693941 3.441839 2.185571 3.928610 2.187396 3.451453 1.100125 5.024009 2.553515 4.357719 0.000000 6.756524 7.009310 7.361103 1.016339 4.827592 2.107742 4.066504 4.559241 2.662754 3.370676 4.808671 5.531051 2.462140 3.693677 0.000000 6.757001 7.359619 7.011549 1.016342 4.827719 2.107784 4.559421 4.066592 3.370857 2.662710 5.531405 4.808507 3.693585 2.462361 1.739496 0.000000 2.9314619 0.6221599 0.5273200 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= 117 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2926 NPrTT= 14762 LenC2= 2719 LenP2D= 9531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.06D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -834.340484186923 -833.544252728657 0.796231458266 -834.404081007526 -0.859828278869 -834.633651474897 -0.229570467370 -834.753481213922 -0.119829739025 -834.768137559898 -0.014656345977 -834.770802701288 -0.002665141389 -834.771842910862 -0.001040209575 -834.772027582251 -0.000184671389 -834.772033991622 -0.000006409371 -834.772035557651 -0.000001566030 -834.772035893921 -0.000000336270 -834.772114289943 -0.000078396022 -834.772114430145 -0.000000140202 -834.772114377605 0.000000052540 -834.772114440315 -0.000000062710 -834.772114443268 -0.000000002952 -834.772114443290 -0.000000000023 -834.772114443348 -0.000000000058 -834.772114443347 0.000000000001 -834.772114443353 -0.000000000005 -834.772114443 21 8.329845814103e+02 -3.151541235763e+03 8.991691684958e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27381276. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.73781109e+00 2.15972834e-01 -2.83293311e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.039099518 -0.012405755 -0.143226276 0.043796001 0.129968417 0.058771569 0.032421226 -0.119355314 0.083155117 0.009423816 -0.000068630 0.003509393 -0.007648932 0.000313318 -0.000174213 -0.023208854 0.000676694 -0.003320303 -0.003271298 0.013522020 -0.002095750 -0.004534163 -0.013303239 0.000517264 0.004080920 -0.003764592 0.000905591 0.004242979 0.003502981 0.000181080 0.004189988 0.001445242 0.000412090 0.004022996 -0.001727972 0.000720736 -0.007090878 0.009734595 -0.000534145 -0.007903485 -0.008952614 0.001312919 -0.004107679 0.013151683 -0.001337384 -0.005313117 -0.012736831 0.001202312 0.143226276 0.037791178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -834.824372379262 -834.824402414939 -0.000030035678 -834.824359523040 0.000042891900 -834.824404956054 -0.000045433014 -834.824407632464 -0.000002676410 -834.824407693390 -0.000000060927 -834.824407697707 -0.000000004317 -834.824407698124 -0.000000000416 -834.824407698217 -0.000000000094 -834.824407698223 -0.000000000006 -834.824407698 10 8.316945778625e+02 -3.108906596727e+03 8.787873297987e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27379622. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.003344 -18.521879 -18.521862 -13.899943 -9.828964 -9.778013 -9.777990 -9.769136 -9.769119 -9.757874 -7.596835 -5.617345 -5.616595 -5.609668 -0.726362 -0.690535 -0.629572 -0.611459 -0.544041 -0.530250 -0.429078 -0.425269 -0.376855 -0.357656 -0.347538 -0.275415 -0.259329 -0.248922 -0.244669 -0.217007 -0.172965 -0.171562 -0.160564 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2S 1 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 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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74123 1.22706 0.98131 1.00404 1.15037 0.75800 1.79291 1.79261 1.80212 0.21168 0.20995 0.20974 0.62545 0.63878 0.74768 0.51454 0.27350 0.60622 1.13281 0.85914 0.96169 1.01604 1.19568 0.87850 1.18935 0.55764 0.37857 0.55327 1.13281 0.85914 0.96169 1.01602 1.20393 0.92437 1.13534 0.56195 0.40963 0.51787 1.15907 0.83138 0.81168 0.76078 0.94960 0.96584 1.22583 0.22195 0.18531 0.58743 1.17453 0.81390 0.74381 0.65167 0.87420 0.90235 0.76209 0.02012 0.07103 0.24152 1.17445 0.81416 0.76829 0.31197 0.80839 0.94959 0.79242 -0.07039 -0.20154 0.19080 1.17442 0.81408 0.75516 0.52215 0.91176 0.95027 0.73912 -0.03958 0.14553 0.23603 1.17442 0.81408 0.75515 0.52229 0.90779 0.95235 0.74100 -0.06024 0.17257 0.22996 1.17433 0.81418 0.74346 0.51823 0.91354 0.89187 0.82319 0.12164 0.11049 0.29871 1.17433 0.81418 0.74346 0.51816 0.91522 0.88951 0.82388 0.13568 0.09389 0.30133 0.50750 0.22532 0.50751 0.22538 0.51691 0.29398 0.51693 0.29389 0.50046 0.22460 0.50046 0.22461 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O N C C C C C C H H H H H H 0.712830 -0.722693 -0.722749 -0.698891 -0.255210 0.461862 -0.208929 -0.209374 -0.409643 -0.409635 0.267178 0.267106 0.189105 0.189178 0.274932 0.274933 -1.00000 -5.24711298e+00 1.91536338e-01 -7.66875299e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.3368 0.4868 -1.9492 13.4873 -98.8699 -74.7576 -74.0525 0.1017 -12.2608 0.6394 -16.3099 7.8024 8.5075 0.1017 -12.2608 0.6394 -209.7377 10.7967 7.1040 -63.1399 4.5737 -7.1508 -16.0348 3.2741 -4.1839 4.9378 -2225.5703 -496.7414 -118.3072 21.3348 -149.0700 40.0974 19.5152 -20.2639 22.3473 -501.1572 -407.5103 -112.8073 13.4158 -29.1395 17.2627 0 -834.8244077 9.546E-9 7.604E-5 -12.1260294,5.8008886,6.3251407,0.0756046,-9.1155689,0.4753798 C01 [X(C6H6N1O2S1)] -4.7116418 0.1350231 -0.8089333 @ 0.000241639 0.000052339 0.000100867 -0.000033570 -0.000138286 -0.000068274 -0.000034170 0.000053534 -0.000050968 0.000075109 0.000016406 0.000119963 -0.000279659 0.000031865 -0.000005209 -0.000148211 0.000007855 -0.000016160 0.000087074 -0.000084734 0.000042373 0.000035063 0.000041405 0.000026111 -0.000016726 0.000059173 -0.000013482 -0.000000162 -0.000042002 -0.000000033 -0.000043442 0.000021282 -0.000012575 -0.000007753 -0.000012582 -0.000014361 0.000027149 -0.000020940 0.000000840 0.000019257 0.000021217 -0.000008584 0.000035931 -0.000085661 -0.000039710 0.000042471 0.000079129 -0.000060800 150.1347 AuxInfo=1/0/N:9,10,7,8,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:16S3O1O1NC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4;s5;s5;s6s7;s6s8;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000277292 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H6NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.1347 -1 1 AuxInfo=1/0/N:9,10,7,8,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:16S3O1O1NC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4;s5;s5;s6s7;s6s8;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16974.inp" -scrdir="/scratch/" chk=000277292-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 000277292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 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 (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| 0.000317 0.000088 0.012110 0.003472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.738671e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 563.6002739781 120 276 120 41 41 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:9,10,7,8,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:16S3O1O1NC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4;s5;s5;s6s7;s6s8;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 1.699549 0.000000 1.699349 2.890953 0.000000 6.201414 6.670386 6.672103 0.000000 1.954378 2.785523 2.785747 4.247440 0.000000 4.785908 5.312261 5.313708 1.415509 2.832024 0.000000 2.918721 3.040751 4.039273 3.754569 1.406899 2.459696 0.000000 2.919773 4.038700 3.041684 3.754562 1.406833 2.459599 2.443631 0.000000 4.246113 4.407804 5.151735 2.464049 2.442404 1.423878 1.413959 2.828441 0.000000 4.246985 5.150716 4.409319 2.464022 2.442537 1.423787 2.828627 1.414067 2.455842 0.000000 2.978267 2.552303 4.351378 4.661842 2.152187 3.467519 1.098208 3.420830 2.202826 3.924498 0.000000 2.980446 4.351542 2.553466 4.661649 2.152331 3.467281 3.420983 1.098207 3.924338 2.202653 4.295470 0.000000 5.105548 4.995439 6.129192 2.693622 3.441869 2.185485 2.187453 3.928484 1.100177 3.451359 2.554044 5.023924 0.000000 5.106548 6.127878 4.996760 2.693941 3.441839 2.185571 3.928610 2.187396 3.451452 1.100124 5.024009 2.553515 4.357719 0.000000 6.756524 7.009310 7.361104 1.016338 4.827592 2.107742 4.066504 4.559240 2.662754 3.370676 4.808671 5.531051 2.462140 3.693676 0.000000 6.757001 7.359620 7.011550 1.016342 4.827719 2.107785 4.559421 4.066592 3.370857 2.662710 5.531405 4.808507 3.693586 2.462360 1.739496 0.000000 C6H6NO2S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:9,10,7,8,6,5,4,2,3,1/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:16S3O1O1NC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4;s5;s5;s6s7;s6s8;s7;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; 2.9314619 0.6221599 0.5273200 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= 2926 NPrTT= 14762 LenC2= 2719 LenP2D= 9531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.06D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 117 117 117 117 117 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -834.336073510212 -831.783919685919 2.552153824294 -833.723065319316 -1.939145633398 -834.741123440074 -1.018058120758 -834.806915988781 -0.065792548707 -834.806174191759 0.000741797023 -834.823466527952 -0.017292336194 -834.822935551083 0.000530976870 -834.824522041635 -0.001586490552 -834.824554261225 -0.000032219591 -834.824560501474 -0.000006240249 -834.824401762892 0.000158738582 -834.824401881521 -0.000000118629 -834.824401954536 -0.000000073014 -834.824402017258 -0.000000062722 -834.824402051768 -0.000000034510 -834.824402053811 -0.000000002043 -834.824402054268 -0.000000000457 -834.824402054292 -0.000000000024 -834.824402054290 0.000000000002 -834.824402054 20 8.316946888119e+02 -3.108906962505e+03 8.787875976609e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27379818. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27367926. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.35D-15 1.96D-09 XBig12= 3.76D+02 1.15D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.35D-15 1.96D-09 XBig12= 3.22D+02 7.64D+00. 48 vectors produced by pass 2 Test12= 6.35D-15 1.96D-09 XBig12= 1.26D+00 3.30D-01. 48 vectors produced by pass 3 Test12= 6.35D-15 1.96D-09 XBig12= 2.05D-03 6.01D-03. 41 vectors produced by pass 4 Test12= 6.35D-15 1.96D-09 XBig12= 7.83D-07 1.17D-04. 10 vectors produced by pass 5 Test12= 6.35D-15 1.96D-09 XBig12= 9.87D-11 1.37D-06. 3 vectors produced by pass 6 Test12= 6.35D-15 1.96D-09 XBig12= 3.47D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 246 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.106 -0.007 109.894 -0.625 0.000 45.118 293.245 -0.027 300.198 -6.876 -0.075 75.146 (Enter /mnt/data/applications/G09/g09/l716.exe) PT373.800S 2018-03-20T18:13:39.000+01:00 -88.00333 -18.52188 -18.52186 -13.89995 -9.82897 -9.77801 -9.77799 -9.76913 -9.76912 -9.75787 -7.59682 -5.61733 -5.61658 -5.60965 -0.72636 -0.69053 -0.62956 -0.61146 -0.54404 -0.53025 -0.42908 -0.42527 -0.37685 -0.35766 -0.34753 -0.27541 -0.25933 -0.24892 -0.24467 -0.21701 -0.17296 -0.17156 -0.16056 -0.14753 -0.12782 -0.09498 -0.05156 -0.01400 -0.00577 -0.00164 0.02663 0.09350 0.10855 0.15226 0.17400 0.18209 0.20367 0.20913 0.23154 0.24113 0.27061 0.28064 0.30336 0.30957 0.34153 0.36467 0.38579 0.40431 0.42343 0.45393 0.46904 0.47010 0.47311 0.49208 0.51501 0.53251 0.54005 0.54249 0.54697 0.54764 0.56619 0.57580 0.60432 0.61418 0.61968 0.64088 0.68522 0.71620 0.74871 0.75372 0.77139 0.78154 0.80891 0.86243 0.86283 0.87575 0.89418 0.92289 0.94696 0.97112 1.00787 1.01610 1.04735 1.07459 1.09481 1.11872 1.15738 1.17118 1.18643 1.29748 1.32509 1.43157 1.50228 1.50990 1.57531 1.70950 5.23739 5.28143 5.30357 7.51141 22.40577 22.66803 22.71006 22.77532 22.82538 22.91666 31.59868 41.59873 41.67234 191.74164 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O N C C C C C C H H H H H H 0.712915 -0.722718 -0.722769 -0.698845 -0.255080 0.461812 -0.209061 -0.209439 -0.409608 -0.409605 0.267189 0.267116 0.189090 0.189140 0.274932 0.274933 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O N C C C C C C 0.712915 -0.722718 -0.722769 -0.148980 -0.255080 0.461812 0.058127 0.057678 -0.220518 -0.220466 -1.00000 4.72681918e+00 -4.42537041e-04 -7.27632032e-01 1.55105517e+02 -7.08278204e-03 1.09893854e+02 -6.24608322e-01 3.48686301e-04 4.51176804e+01 -10.4262 0.0009 0.0025 0.0031 3.8976 10.9693 36.9233 89.3445 127.7453 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.8827 89.3437 127.7446 182.3530 258.9718 280.8101 288.4279 310.2000 332.4181 387.0767 402.7380 423.8620 523.3013 567.4737 624.3641 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