Gaussian 09 GINC-KIMIK2029 CBGUSER 000013827 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 126.1133 0 1 AuxInfo=1/0/N:5,7,6,8,4,2,3,1/CRV:4.3,7.1/rA:17SOO1NCCCC3HHHHHHHHH/rB:;;;;s1s5;s4s5;s2s3s6;s5;s5;s6;s7;s7;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9653.inp" -scrdir="/scratch/" chk=000013827.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 000013827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 2 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 (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 2 2 3 4 4 4 5 5 5 5 6 6 7 7 6 16 8 17 8 7 14 15 6 7 9 10 8 11 12 13 1.8246 1.341 1.3605 0.981 1.2239 1.4603 1.0192 1.0192 1.536 1.5333 1.0986 1.0989 1.5187 1.0961 1.094 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 7 7 14 6 6 6 7 7 9 1 1 1 5 5 8 4 4 4 5 5 12 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 16 17 14 15 15 7 9 10 9 10 10 5 8 11 8 11 11 5 12 13 12 13 13 3 6 6 96.6134 111.8275 109.3191 109.6671 106.2607 115.1971 109.2632 108.3157 109.6058 108.3561 105.6647 112.2804 110.0754 105.9141 111.951 109.2392 107.0642 109.9941 108.4665 108.8691 110.8439 110.7531 107.8421 122.3656 111.6788 125.9513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 17 17 14 14 14 15 15 15 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 1 1 5 5 11 11 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 8 11 3 6 5 12 13 5 12 13 1 8 11 1 8 11 1 8 11 4 12 13 4 12 13 4 12 13 2 3 2 3 2 3 -59.7936 174.7665 59.3575 -0.1779 -179.4667 176.9683 -61.6521 55.4455 60.8393 -177.781 -60.6835 -67.9045 56.5034 174.9118 55.9616 -179.6305 -61.222 170.6049 -64.9872 53.4212 -179.5833 60.4693 -59.192 56.7312 -63.2161 177.1225 -58.1146 -178.062 62.2767 -174.9966 5.7454 59.3761 -119.8819 -60.3162 120.4258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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 17 17 17 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= 2485 NPrTT= 12129 LenC2= 2389 LenP2D= 8403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.60D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00318 0.00373 0.00406 0.00565 0.02063 0.02229 0.03550 0.04128 0.04508 0.04684 0.04807 0.05222 0.05623 0.07996 0.08551 0.09413 0.12179 0.12678 0.14954 0.15940 0.16038 0.16179 0.18178 0.19693 0.20241 0.21806 0.22614 0.24211 0.25215 0.26302 0.29180 0.29721 0.30797 0.33787 0.33912 0.34111 0.34405 0.35073 0.38047 0.43784 0.44476 0.47637 0.51096 0.89109 RFO step: Lambda=-4.75643915D-08. 1 2 0.00064373 0.00000030 0.00000058 0.00000053 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 A25 A26 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 3.60178 2.62330 2.65833 1.88114 2.35625 2.78401 1.93326 1.93583 2.92954 2.91478 2.08894 2.09498 2.87886 2.08652 2.08809 2.11212 1.62719 1.90139 2.00544 1.99937 1.95931 1.99435 1.91172 1.87425 1.89557 1.91183 1.87243 1.97887 1.87136 1.87424 1.95904 1.90016 1.87567 1.91505 1.89559 1.98854 1.89952 1.90266 1.86013 2.13194 1.91464 2.23659 -1.05836 3.05264 1.04138 -0.00159 3.13500 -2.80290 -0.72848 1.34165 1.17354 -3.03523 -0.96511 -1.09980 1.02407 3.09842 1.03119 -3.12813 -1.05378 3.05915 -1.10017 0.97418 3.11609 1.04410 -0.97830 0.97629 -1.09570 -3.11810 -1.06365 -3.13564 1.12515 -3.01310 0.12311 1.08590 -2.06108 -1.00279 2.13342 0.00003 0.00001 -0.00002 0.00001 0.00006 0.00007 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00004 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00020 0.00020 0.00009 0.00006 0.00009 0.00008 0.00005 0.00006 0.00005 0.00007 0.00001 -0.00001 0.00006 0.00001 0.00002 0.00002 0.00001 -0.00012 -0.00008 -0.00014 0.00007 0.00002 -0.00007 -0.00015 -0.00005 0.00012 0.00013 0.00000 -0.00015 0.00007 0.00005 0.00004 -0.00001 -0.00009 -0.00002 -0.00001 -0.00001 0.00011 0.00002 -0.00011 0.00005 0.00006 -0.00071 -0.00066 -0.00061 -0.00021 0.00005 -0.00054 -0.00062 -0.00061 -0.00042 -0.00050 -0.00049 0.00057 0.00041 0.00046 0.00048 0.00032 0.00036 0.00052 0.00035 0.00040 -0.00028 -0.00019 -0.00028 -0.00018 -0.00009 -0.00017 -0.00037 -0.00029 -0.00037 -0.00021 0.00008 -0.00014 0.00015 -0.00021 0.00008 -0.00007 -0.00005 -0.00018 -0.00002 0.00005 0.00027 -0.00001 -0.00002 0.00001 -0.00019 -0.00005 -0.00001 -0.00011 -0.00001 -0.00001 -0.00012 0.00001 0.00000 -0.00030 -0.00022 -0.00028 -0.00002 0.00007 0.00000 -0.00019 0.00006 0.00008 0.00002 -0.00003 -0.00001 -0.00008 0.00003 0.00007 -0.00006 0.00005 -0.00010 -0.00002 -0.00003 0.00018 0.00002 0.00010 -0.00012 -0.00066 -0.00055 -0.00062 0.00006 -0.00008 -0.00038 -0.00041 -0.00022 0.00058 0.00055 0.00074 0.00074 0.00066 0.00072 0.00054 0.00046 0.00052 0.00067 0.00059 0.00065 -0.00007 -0.00007 -0.00026 -0.00001 -0.00002 -0.00020 -0.00003 -0.00004 -0.00023 0.00002 -0.00012 0.00008 -0.00007 0.00004 -0.00011 0.00013 0.00015 -0.00009 0.00005 0.00014 0.00034 0.00004 0.00004 0.00006 -0.00012 -0.00004 -0.00002 -0.00005 0.00001 0.00001 -0.00010 0.00002 -0.00013 -0.00038 -0.00035 -0.00021 0.00001 0.00001 -0.00016 -0.00023 0.00018 0.00021 0.00002 -0.00018 0.00006 -0.00003 0.00007 0.00007 -0.00015 0.00002 -0.00011 -0.00003 0.00007 0.00020 -0.00009 0.00016 -0.00007 -0.00137 -0.00121 -0.00123 -0.00016 -0.00003 -0.00092 -0.00103 -0.00083 0.00016 0.00005 0.00025 0.00131 0.00106 0.00118 0.00102 0.00078 0.00089 0.00119 0.00094 0.00105 -0.00034 -0.00027 -0.00053 -0.00018 -0.00011 -0.00037 -0.00041 -0.00033 -0.00060 -0.00019 -0.00005 -0.00006 0.00008 -0.00017 -0.00003 3.60191 2.62345 2.65823 1.88119 2.35639 2.78435 1.93330 1.93587 2.92961 2.91466 2.08890 2.09496 2.87881 2.08653 2.08810 2.11202 1.62721 1.90126 2.00506 1.99902 1.95910 1.99436 1.91172 1.87410 1.89534 1.91201 1.87264 1.97889 1.87118 1.87430 1.95901 1.90023 1.87574 1.91490 1.89561 1.98843 1.89949 1.90274 1.86033 2.13184 1.91480 2.23652 -1.05973 3.05143 1.04015 -0.00175 3.13497 -2.80382 -0.72950 1.34082 1.17370 -3.03518 -0.96485 -1.09848 1.02514 3.09960 1.03221 -3.12735 -1.05290 3.06034 -1.09922 0.97523 3.11574 1.04383 -0.97883 0.97611 -1.09581 -3.11847 -1.06405 -3.13597 1.12456 -3.01328 0.12306 1.08584 -2.06100 -1.00296 2.13339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000016 0.001722 0.000644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.032399e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 6 16 8 17 8 7 14 15 6 7 9 10 8 11 12 13 1.906 1.3882 1.4067 0.9955 1.2469 1.4732 1.023 1.0244 1.5502 1.5424 1.1054 1.1086 1.5234 1.1041 1.105 1.1177 -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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 6 8 7 7 14 6 6 6 7 7 9 1 1 1 5 5 8 4 4 4 5 5 12 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 16 17 14 15 15 7 9 10 9 10 10 5 8 11 8 11 11 5 12 13 12 13 13 3 6 6 93.2311 108.9416 114.9033 114.5557 112.2604 114.2679 109.5333 107.3869 108.608 109.5398 107.2825 113.3808 107.2208 107.3862 112.2449 108.8711 107.4681 109.7241 108.6091 113.9348 108.8347 109.0146 106.5777 122.1511 109.701 128.1472 -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 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 16 16 16 17 17 14 14 14 15 15 15 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 1 1 5 5 11 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 5 8 11 3 6 5 12 13 5 12 13 1 8 11 1 8 11 1 8 11 4 12 13 4 12 13 4 12 13 2 3 2 3 2 -60.6394 174.9033 59.6666 -0.0913 179.6222 -160.5941 -41.7386 76.8708 67.2386 -173.9059 -55.2965 -63.0137 58.6751 177.5264 59.0826 -179.2286 -60.3773 175.2763 -63.0349 55.8164 178.5386 59.8223 -56.0524 55.9373 -62.779 -178.6537 -60.9424 -179.6587 64.4666 -172.6378 7.0537 62.2174 -118.0911 -57.4557 -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 0 126.1133 AuxInfo=1/0/N:5,7,6,8,4,2,3,1/CRV:4.3,7.1/rA:17SOO1NCCCC3HHHHHHHHH/rB:;;;;s1s5;s4s5;s2s3s6;s5;s5;s6;s7;s7;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.982699 0.000000 2.956290 2.265320 0.000000 4.653351 4.580734 5.081704 0.000000 2.795327 2.920487 3.510228 2.452483 0.000000 1.824642 2.384076 2.446788 3.853154 1.536011 0.000000 3.363212 3.517126 3.672161 1.460277 1.533323 2.591483 0.000000 2.745543 1.360507 1.223905 4.394855 2.531730 1.518666 3.057809 0.000000 2.945412 3.916346 4.417364 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0.34094 -0.27231 -0.30013 0.07615 -0.19480 -0.43354 0.67011 0.00510 -0.12047 -0.00517 0.09156 -0.54244 0.35527 -0.00268 -0.00227 -0.01447 -0.00534 -0.01402 0.00777 -0.00372 0.00060 -0.00245 -0.02651 0.00923 -0.00124 0.00008 0.00034 -0.00011 0.00006 -0.00055 0.00168 0.00044 0.00029 0.00107 -0.00063 -0.00017 0.00010 0.00802 0.00757 -0.00458 -0.02087 0.01648 -0.05769 -0.06629 -0.05835 0.02648 -0.00698 -0.00973 0.00401 -0.05302 -0.01011 0.03263 0.07350 0.05247 0.04989 0.01673 -0.00416 0.00383 -0.02539 -0.00450 -0.00457 -0.01738 -0.67513 -0.72682 -0.90615 0.25970 0.44576 0.45942 0.14360 -0.24644 -0.02501 -0.36715 -0.08055 -0.31877 0.56964 -0.45588 -0.15237 0.09149 0.11376 0.32933 0.06205 0.19067 0.22242 0.10198 0.53559 0.64555 0.13310 -0.18309 -0.08128 0.04710 -0.01918 0.06906 -0.38605 0.06392 0.16180 -0.27287 0.00201 -0.25585 -0.16325 -0.51805 -0.24402 -1.27934 -0.74806 -0.24653 1.42583 -0.04097 -0.35695 -0.00645 -0.22158 -0.72002 0.12148 -0.23392 0.00909 -0.21121 -0.60292 0.04712 0.06619 0.37392 -0.30770 -0.02705 0.04532 0.05596 -0.08162 -0.00195 -0.05759 -0.05596 0.03604 -0.00235 -0.00019 0.00175 -0.01622 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74102 1.22740 0.97673 1.00946 1.07265 0.88830 1.80727 1.78935 1.80108 0.20955 0.21266 0.21054 0.81537 0.58202 0.73653 0.85613 0.34427 0.66834 1.13228 0.85946 0.95010 0.86789 1.23239 1.01746 1.23024 0.45890 0.20933 0.44496 1.13250 0.85917 0.97794 0.83627 1.05061 1.29213 1.04988 0.31771 0.43808 0.24459 1.15941 0.83099 0.84614 0.79231 0.97376 1.08420 1.00181 0.24100 0.35938 0.23220 1.17429 0.81418 0.72792 0.59445 0.83885 0.93452 0.89421 0.05324 0.21215 0.11396 1.17425 0.81407 0.70828 0.79654 0.90211 0.82182 0.92764 0.13597 0.10746 0.23657 1.17428 0.81430 0.73192 0.61527 0.80354 0.94669 0.90128 0.03927 0.23010 0.13867 1.17459 0.81395 0.80967 0.18338 0.79761 0.82959 0.83086 0.14825 0.07690 0.11272 0.51299 0.23680 0.51502 0.26536 0.51073 0.16975 0.51739 0.24282 0.52466 0.27437 0.51101 0.22405 0.51141 0.24059 0.51587 0.38670 0.47589 0.13744 -1.1133 -2.7590 -1.6460 3.4001 -61.9642 -48.8862 -56.3085 -1.2425 -6.4685 -4.9936 -6.2446 6.8334 -0.5889 -1.2425 -6.4685 -4.9936 11.3291 -60.1691 -0.3369 -0.0926 -47.4271 5.1143 -11.6859 -13.3623 -2.3757 -0.1791 -973.4486 -543.6879 -198.5089 -4.0070 -53.9026 -84.0273 -16.3666 -7.0817 0.8809 -221.4490 -173.2782 -139.4583 -1.9554 8.3410 -6.0875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.1133 AuxInfo=1/0/N:5,7,6,8,4,2,3,1/CRV:4.3,7.1/rA:17SOO1NCCCC3HHHHHHHHH/rB:;;;;s1s5;s4s5;s2s3s6;s5;s5;s6;s7;s7;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.051450 0.000000 2.983290 2.323871 0.000000 4.690876 4.696504 5.124304 0.000000 2.895023 2.953143 3.555633 2.466443 0.000000 1.905981 2.396790 2.494420 3.873537 1.550248 0.000000 3.384114 3.615238 3.701822 1.473234 1.542438 2.597679 0.000000 2.769993 1.406726 1.246873 4.442113 2.551903 1.523428 3.086503 0.000000 3.071687 3.941042 4.477851 2.667714 1.105420 2.184301 2.165456 3.499162 0.000000 3.850667 2.625213 3.939467 2.723511 1.108614 2.158570 2.179903 2.792417 1.783009 0.000000 2.471754 2.605219 3.172281 4.639778 2.174775 1.104139 3.530242 2.133023 2.507093 2.445475 0.000000 2.925894 4.297291 3.798820 2.104835 2.168072 2.835139 1.104972 3.437621 2.501990 3.085961 3.837527 0.000000 3.722171 3.132737 3.118363 2.180757 2.179841 2.813653 1.117688 2.700617 3.087418 2.538283 3.804509 1.781833 0.000000 5.222260 5.515136 5.671793 1.023039 3.374795 4.672718 2.118097 5.161856 3.527314 3.727403 5.522099 2.366406 2.651726 0.000000 5.375567 4.607229 5.447853 1.024395 2.789892 4.241832 2.115222 4.664012 3.091456 2.621655 4.888531 2.995783 2.522239 1.699997 0.000000 1.388192 4.804302 4.237929 4.713433 2.961219 2.420352 3.698624 3.739842 2.619147 3.915639 2.628961 3.261738 4.369863 5.284139 5.414509 0.000000 4.734953 0.995458 2.396104 5.350456 3.854281 3.267621 4.281843 1.969499 4.884997 3.524175 3.519035 4.935270 3.585508 6.085839 5.214539 5.636142 0.000000 1.7938745 1.2398720 0.8786184 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12129 LenC2= 2380 LenP2D= 8339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.70D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -760.320095279249 -760.285853820262 0.034241458987 -760.460510445994 -0.174656625732 -760.340090629963 0.120419816031 -760.515221403015 -0.175130773053 -760.535425179857 -0.020203776842 -760.535734333788 -0.000309153931 -760.535799614481 -0.000065280692 -760.535805518631 -0.000005904150 -760.535664731108 0.000140787523 -760.535664800059 -0.000000068951 -760.535664837196 -0.000000037137 -760.535664914354 -0.000000077159 -760.535664943239 -0.000000028885 -760.535664943717 -0.000000000478 -760.535664943749 -0.000000000032 -760.535664943765 -0.000000000016 -760.535664944 17 7.583383346245e+02 -2.724131762995e+03 7.406832277517e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17076230. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.38008173e-01 -1.08546195e+00 -6.47577676e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 0.020115921 0.014852387 0.034129176 -0.011117550 -0.017590071 -0.024423526 0.021589510 0.006474319 0.033597564 -0.011922050 -0.001218009 -0.003027160 -0.004225778 -0.004135705 -0.001212157 -0.004691828 -0.014218578 -0.014507464 0.004981666 0.004435668 -0.001589583 -0.013355845 0.018306887 -0.008822076 -0.003274640 0.004452899 -0.000128468 0.000991444 -0.006373298 -0.003370458 0.000136741 -0.004276855 -0.006951196 0.002716562 0.006340492 0.002460876 0.016019471 -0.005539354 0.005765601 -0.009589110 0.003604712 0.008131689 -0.003003221 -0.006825748 -0.010667299 -0.011938808 0.007536217 -0.016180944 0.006567518 -0.005825962 0.006795424 0.034129176 0.011855201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -760.546242485771 -760.546250867212 -0.000008381441 -760.546250521153 0.000000346059 -760.546251020261 -0.000000499108 -760.546251054285 -0.000000034023 -760.546251060254 -0.000000005969 -760.546251060441 -0.000000000187 -760.546251060473 -0.000000000032 -760.546251060470 0.000000000004 -760.546251060 9 7.577845780731e+02 -2.709584199063e+03 7.338496098713e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17075554. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 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 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 -88.084510 -18.820670 -18.778536 -13.975540 -10.050384 -9.960917 -9.923086 -9.910554 -7.686122 -5.709541 -5.705028 -5.694223 -1.027136 -0.948059 -0.802575 -0.754597 -0.662922 -0.634461 -0.565923 -0.528399 -0.462631 -0.447108 -0.430927 -0.418351 -0.402129 -0.388457 -0.364366 -0.352964 -0.338960 -0.323224 -0.317063 -0.287923 -0.282996 -0.243013 -0.206032 -0.178545 -0.062420 -0.012739 0.016200 0.038342 0.061012 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74106 1.22734 0.97763 1.00901 1.07809 0.90086 1.80664 1.78884 1.79984 0.20989 0.21299 0.21092 0.80312 0.57048 0.71672 0.86557 0.39200 0.67557 1.13238 0.85937 0.95430 0.89060 1.21775 1.01591 1.20853 0.45726 0.24059 0.44493 1.13256 0.85912 0.98087 0.84816 1.05120 1.27715 1.04148 0.32878 0.43957 0.24902 1.15928 0.83126 0.82903 0.76302 0.93694 1.07155 1.07487 0.21010 0.33919 0.36032 1.17434 0.81418 0.72939 0.59913 0.83001 0.92558 0.89246 0.04612 0.21023 0.11143 1.17437 0.81407 0.70971 0.79555 0.89586 0.79325 0.91128 0.12956 0.12266 0.22434 1.17433 0.81434 0.73022 0.61983 0.79530 0.93656 0.89151 0.04736 0.22028 0.13537 1.17470 0.81393 0.81119 0.21986 0.78462 0.81221 0.81803 0.15026 0.07730 0.10474 0.50998 0.24606 0.51000 0.26642 0.50659 0.18402 0.51232 0.25907 0.51518 0.28480 0.50222 0.21747 0.50272 0.23549 0.49506 0.40788 0.47204 0.14558 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N C C C C H H H H H H H H H 0.013440 -0.421625 -0.207910 -0.575554 -0.332857 -0.570655 -0.365095 0.233147 0.243959 0.223586 0.309398 0.228607 0.200018 0.280308 0.261790 0.097064 0.382380 0.00000 -6.73074659e-01 -8.37184336e-01 -6.06467535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7108 -2.1279 -1.5415 3.1354 -57.7951 -49.7674 -57.4708 -2.4186 -6.8762 -3.9026 -2.7840 5.2437 -2.4597 -2.4186 -6.8762 -3.9026 -9.9380 -58.0692 -3.8459 -0.4022 -42.7538 7.4385 -11.3971 -11.6561 -3.6296 -2.0555 -897.7783 -558.8566 -209.5685 -17.6380 -71.8498 -81.3221 -24.0581 -5.9814 -11.6241 -225.6459 -182.9177 -145.2980 1.2997 9.9168 -7.7448 0 -760.5462511 6.862E-9 3.263E-5 -2.0698479,3.8985777,-1.8287297,-1.798153,-5.1122606,-2.9015223 C01 [X(C4H9N1O2S1)] -0.6730747 -0.8371843 -0.6064675 @ 0.000010967 0.000007966 0.000022946 -0.000009521 0.000004997 0.000011879 0.000034532 -0.000000523 0.000052194 -0.000092088 -0.000000805 -0.000034001 -0.000039872 -0.000019773 0.000004950 0.000022764 -0.000059455 -0.000029557 0.000112582 0.000032177 0.000035883 -0.000058580 0.000002767 -0.000093761 0.000001114 -0.000010732 0.000022889 0.000017812 -0.000002491 0.000010717 -0.000001511 -0.000000948 -0.000001452 0.000001253 0.000017366 -0.000009844 -0.000030906 0.000017931 -0.000021920 0.000015841 0.000009661 0.000013701 0.000006997 0.000008510 0.000021907 0.000005584 0.000004000 -0.000026151 0.000003033 -0.000010648 0.000019620 126.1133 AuxInfo=1/0/N:5,7,6,8,4,2,3,1/CRV:4.3,7.1/rA:17SOO1NCCCC3HHHHHHHHH/rB:;;;;s1s5;s4s5;s2s3s6;s5;s5;s6;s7;s7;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000013827 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H9NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.1133 0 1 AuxInfo=1/0/N:5,7,6,8,4,2,3,1/CRV:4.3,7.1/rA:17SOO1NCCCC3HHHHHHHHH/rB:;;;;s1s5;s4s5;s2s3s6;s5;s5;s6;s7;s7;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9761.inp" -scrdir="/scratch/" chk=000013827-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 000013827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 2 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 (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| 0.000166 0.000056 0.020675 0.006688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.307914e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 457.4038119825 106 240 106 36 36 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.1133 AuxInfo=1/0/N:5,7,6,8,4,2,3,1/CRV:4.3,7.1/rA:17SOO1NCCCC3HHHHHHHHH/rB:;;;;s1s5;s4s5;s2s3s6;s5;s5;s6;s7;s7;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.051450 0.000000 2.983289 2.323871 0.000000 4.690875 4.696504 5.124303 0.000000 2.895022 2.953144 3.555633 2.466444 0.000000 1.905981 2.396790 2.494419 3.873537 1.550248 0.000000 3.384113 3.615238 3.701822 1.473234 1.542438 2.597679 0.000000 2.769993 1.406727 1.246873 4.442112 2.551903 1.523427 3.086503 0.000000 3.071686 3.941042 4.477850 2.667714 1.105420 2.184302 2.165456 3.499161 0.000000 3.850666 2.625214 3.939467 2.723510 1.108614 2.158570 2.179903 2.792417 1.783009 0.000000 2.471753 2.605219 3.172280 4.639777 2.174775 1.104138 3.530241 2.133022 2.507093 2.445475 0.000000 2.925893 4.297292 3.798820 2.104835 2.168073 2.835139 1.104972 3.437621 2.501990 3.085960 3.837527 0.000000 3.722171 3.132737 3.118363 2.180756 2.179841 2.813653 1.117688 2.700617 3.087417 2.538282 3.804509 1.781833 0.000000 5.222260 5.515136 5.671792 1.023039 3.374796 4.672719 2.118097 5.161855 3.527315 3.727402 5.522099 2.366407 2.651725 0.000000 5.375566 4.607229 5.447853 1.024394 2.789892 4.241832 2.115221 4.664012 3.091456 2.621655 4.888531 2.995783 2.522238 1.699996 0.000000 1.388192 4.804301 4.237929 4.713432 2.961219 2.420352 3.698623 3.739842 2.619147 3.915639 2.628961 3.261737 4.369862 5.284138 5.414508 0.000000 4.734953 0.995458 2.396104 5.350456 3.854281 3.267620 4.281844 1.969500 4.884997 3.524176 3.519036 4.935270 3.585508 6.085839 5.214540 5.636142 0.000000 C4H9NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.1133 AuxInfo=1/0/N:5,7,6,8,4,2,3,1/CRV:4.3,7.1/rA:17SOO1NCCCC3HHHHHHHHH/rB:;;;;s1s5;s4s5;s2s3s6;s5;s5;s6;s7;s7;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;; 1.7938749 1.2398723 0.8786186 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= 2485 NPrTT= 12129 LenC2= 2380 LenP2D= 8339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.70D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -760.333359784546 -760.284394958140 0.048964826407 -760.461063816827 -0.176668858687 -760.303559448400 0.157504368427 -760.528340276233 -0.224780827832 -760.545720096454 -0.017379820222 -760.546118807532 -0.000398711077 -760.546170139320 -0.000051331788 -760.546177030113 -0.000006890793 -760.546217299232 -0.000040269119 -760.546217276736 0.000000022496 -760.546217376725 -0.000000099989 -760.546217396943 -0.000000020218 -760.546217418331 -0.000000021388 -760.546217418727 -0.000000000396 -760.546217418730 -0.000000000003 -760.546217418733 -0.000000000003 -760.546217419 17 7.577847446140e+02 -2.709584608633e+03 7.338498346178e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17075730. IVT= 53740 IEndB= 53740 NGot= 939524096 MDV= 923387401 LenX= 923387401 LenY= 923375724 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17067860. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.67D-15 1.85D-09 XBig12= 8.91D+01 5.18D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.67D-15 1.85D-09 XBig12= 2.03D+01 1.40D+00. 51 vectors produced by pass 2 Test12= 4.67D-15 1.85D-09 XBig12= 4.40D-02 3.24D-02. 51 vectors produced by pass 3 Test12= 4.67D-15 1.85D-09 XBig12= 3.57D-05 7.34D-04. 30 vectors produced by pass 4 Test12= 4.67D-15 1.85D-09 XBig12= 2.77D-09 6.81D-06. 3 vectors produced by pass 5 Test12= 4.67D-15 1.85D-09 XBig12= 1.71D-13 7.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 237 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.585 -0.546 79.734 7.661 -3.107 62.768 113.100 -3.712 132.530 29.650 -15.238 121.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT332.800S 2017-04-20T16:49:41.000+02:00 -88.08450 -18.82066 -18.77853 -13.97554 -10.05038 -9.96091 -9.92309 -9.91055 -7.68611 -5.70953 -5.70502 -5.69422 -1.02713 -0.94806 -0.80258 -0.75459 -0.66292 -0.63446 -0.56592 -0.52840 -0.46263 -0.44711 -0.43093 -0.41835 -0.40213 -0.38846 -0.36436 -0.35296 -0.33896 -0.32322 -0.31707 -0.28792 -0.28299 -0.24301 -0.20603 -0.17854 -0.06242 -0.01273 0.01620 0.03834 0.06101 0.10100 0.10681 0.12516 0.13460 0.14399 0.15863 0.17493 0.18186 0.19084 0.20627 0.22508 0.25078 0.29143 0.29531 0.32732 0.34118 0.34916 0.35670 0.38174 0.39676 0.43000 0.44584 0.46598 0.47745 0.50738 0.51306 0.54874 0.58578 0.59115 0.61569 0.63859 0.66401 0.69228 0.73467 0.77223 0.79902 0.81025 0.83168 0.88805 0.92246 0.93682 0.96114 0.97901 1.02876 1.06286 1.08092 1.10107 1.20172 1.22329 1.26634 1.40877 1.60014 1.66765 5.12517 5.15209 5.18333 7.34161 22.36906 22.53328 22.60054 22.64083 31.46060 41.44462 41.51792 191.56684 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O N C C C C H H H H H H H H H 0.013485 -0.421671 -0.207910 -0.575582 -0.332751 -0.570743 -0.365137 0.233220 0.243943 0.223581 0.309396 0.228607 0.200032 0.280311 0.261791 0.097051 0.382377 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O O N C C C C 0.110536 -0.039294 -0.207910 -0.033481 0.134774 -0.261347 0.063501 0.233220 0.00000 8.00874911e-01 -7.37004989e-01 5.80745455e-01 7.55848933e+01 -5.45656229e-01 7.97343082e+01 7.66068412e+00 -3.10686416e+00 6.27680031e+01 -13.4630 -12.5734 -4.4558 -0.0014 -0.0009 0.0004 38.7650 75.5308 98.9864 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 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 38.6469 75.5211 98.9541 151.7695 190.0053 232.8191 266.5965 284.5802 319.8528 374.7366 473.0812 543.5113 585.0519 610.5026 657.4108 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