Gaussian 09 GINC-KIMIK2080 CBGUSER 000268905 EM64L-G09RevD.01 1-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 224.1948999999999 0 1 AuxInfo=1/0/N:15,12,8,13,7,16,14,9,6,10,11,5,4,2,3,1/CRV:4.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s6;s2s5s6;s3s4s5;s8;s9;s1s9;s12;s1s13;s6;s7;s7;s8;s8;s12;s12;s5;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7696.inp" -scrdir="/scratch/" chk=000268905.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268905 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 12 13 13 14 15 15 15 16 14 16 10 11 6 7 11 10 11 24 9 10 17 8 18 19 12 20 21 13 14 15 22 23 16 25 26 27 28 29 30 1.7315 1.7382 1.2005 1.2061 1.4987 1.4805 1.4202 1.4197 1.4421 1.0166 1.4981 1.5551 1.1235 1.5359 1.1141 1.1174 1.5346 1.1092 1.1063 1.4495 1.3673 1.5263 1.108 1.1088 1.36 1.0838 1.077 1.0965 1.0959 1.0967 1.0766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 6 6 7 10 10 11 4 4 4 9 9 10 4 4 4 8 8 18 7 7 7 12 12 20 6 6 13 2 2 5 3 3 4 8 8 8 15 15 22 9 9 16 1 1 9 12 12 12 27 27 28 1 1 13 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 7 11 11 11 24 24 9 10 17 10 17 17 8 18 19 18 19 19 12 20 21 20 21 21 13 14 14 5 6 6 4 5 5 15 22 23 22 23 23 16 25 25 9 26 26 27 28 29 28 29 29 13 30 30 93.3581 119.7953 110.9255 121.345 112.6063 124.5974 122.7053 111.9232 103.4129 111.1669 110.9925 110.3839 108.7343 113.3084 107.5739 107.152 111.0745 110.3041 107.1534 110.7755 109.9478 110.6988 109.7093 109.8092 105.7797 123.2572 123.4422 113.2957 124.8372 129.2679 105.864 128.2684 125.0013 106.6416 111.5172 110.0671 109.8723 109.6841 109.5771 105.9706 113.1209 121.4777 125.401 110.0132 121.5102 128.4684 111.1201 111.8436 111.6806 107.3325 107.2287 107.3875 110.2116 121.3926 128.3952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 16 16 14 14 7 7 7 11 11 11 6 6 6 11 11 11 6 6 7 7 11 11 24 24 10 10 24 24 4 4 10 10 17 17 4 4 9 9 17 17 4 4 4 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 6 6 14 14 6 6 13 13 8 8 8 22 22 22 23 23 23 9 9 25 25 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 16 16 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 10 10 10 10 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 9 26 13 30 9 10 17 9 10 17 8 18 19 8 18 19 3 5 3 5 2 6 2 6 3 4 3 4 13 14 13 14 13 14 2 5 2 5 2 5 12 20 21 12 20 21 12 20 21 15 22 23 15 22 23 15 22 23 16 25 16 25 1 26 1 26 27 28 29 27 28 29 27 28 29 1 30 1 30 -0.1226 -179.1607 0.2248 179.9598 83.6537 -156.8098 -40.296 -126.9507 -7.4143 109.0996 73.0278 -50.1445 -165.075 -73.1378 163.6899 48.7594 -176.014 7.3115 -27.1658 156.1596 -178.5979 -0.4605 4.8003 -177.0623 179.0045 -4.1827 -4.3198 172.493 28.6102 -152.2517 -86.367 92.7711 152.9975 -27.8644 -177.3654 4.6093 -57.1916 124.7831 64.4146 -113.6106 -178.8471 59.7258 -56.7867 -57.6247 -179.0519 64.4356 61.034 -60.3932 -176.9057 -179.8979 58.1311 -58.1969 -58.3304 179.6986 63.3706 57.5229 -64.4481 179.2238 179.3974 -0.8208 0.1805 179.9623 -179.2209 -0.2682 -0.0056 178.947 179.7178 -60.3542 60.0315 -58.0903 61.8376 -177.7766 57.8461 177.774 -61.8402 -0.2648 -179.9762 179.9635 0.2521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 180 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7442 LenP2D= 24403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.71D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00271 0.00307 0.00334 0.00419 0.00540 0.00603 0.01197 0.01267 0.01439 0.01882 0.02149 0.02275 0.02406 0.03511 0.03582 0.03691 0.03970 0.04379 0.04598 0.04815 0.04833 0.05251 0.05367 0.05514 0.05546 0.05760 0.06988 0.08106 0.08356 0.09524 0.12043 0.12218 0.12646 0.13167 0.15197 0.15846 0.15996 0.16000 0.16006 0.16012 0.16070 0.21559 0.21888 0.22055 0.22259 0.22963 0.23586 0.24086 0.24794 0.24974 0.25126 0.26610 0.27252 0.28939 0.29071 0.29131 0.30033 0.30999 0.31219 0.31371 0.31904 0.32184 0.32697 0.32729 0.32812 0.32981 0.33033 0.34066 0.34109 0.34218 0.34926 0.35555 0.36381 0.36568 0.37857 0.39328 0.40617 0.41198 0.44962 0.48441 0.55151 0.93825 1.03569 RFO step: Lambda=-2.06434578D-07. 1 2 3 0.00166531 0.00000147 0.00000000 0.00000254 0.00000237 0.00000237 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.38366 3.39476 2.36342 2.37290 2.79497 2.77652 2.62446 2.63570 2.71289 1.92778 2.86699 2.95334 2.09444 2.92145 2.09384 2.08848 2.92036 2.09310 2.09652 2.73902 2.61789 2.91707 2.09607 2.09525 2.61155 2.06606 2.05813 2.08843 2.09064 2.09012 2.05636 1.57078 2.16582 1.96783 2.14938 1.98116 2.17733 2.12457 1.98486 1.78910 1.94129 1.97173 1.90438 1.86751 1.98254 1.90000 1.85756 1.91801 1.91925 1.88320 1.94889 1.90541 1.91916 1.91683 1.90375 1.86805 2.15682 2.15687 1.96918 2.22823 2.21646 1.83844 2.24477 2.19026 1.84815 1.96687 1.90788 1.90579 1.91155 1.91137 1.85715 1.97972 2.15350 2.14996 1.95597 2.08070 2.24625 1.94290 1.93936 1.93811 1.88051 1.88080 1.87941 1.94911 2.07834 2.25574 -0.00647 -3.12535 0.00498 -3.13914 1.02978 -3.11910 -1.12864 -2.13059 0.00371 1.99417 1.20661 -0.93649 -2.96217 -1.91429 2.22579 0.20011 -3.13866 0.00384 -0.01564 3.12686 -3.11796 0.01336 0.00655 3.13786 3.13123 -0.01123 0.00615 -3.13631 0.79100 -2.37936 -1.23900 1.87383 2.96934 -0.20102 3.12146 -0.00995 -1.01854 2.13324 1.07757 -2.05384 3.13161 1.00870 -1.03579 -1.01842 -3.14132 1.09736 1.05213 -1.07077 -3.11527 3.13734 1.00748 -1.01771 -1.02955 3.12377 1.09859 1.01264 -1.11723 3.14078 3.11300 -0.03146 -0.00259 3.13613 -3.10920 0.00699 0.00639 3.12258 3.13953 -1.04756 1.04393 -1.01586 1.08023 -3.11147 1.01455 3.11064 -1.08106 -0.00240 -3.14115 -3.14114 0.00330 -0.00002 0.00000 -0.00011 -0.00010 0.00006 0.00003 0.00003 0.00004 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00005 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00003 0.00005 0.00000 0.00004 -0.00001 0.00004 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00004 0.00000 0.00005 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00001 0.00001 -0.00010 -0.00011 -0.00007 -0.00009 -0.00011 -0.00006 0.00003 0.00000 0.00007 0.00001 0.00009 0.00011 -0.00008 0.00006 0.00001 -0.00001 -0.00005 0.00000 0.00000 -0.00002 0.00007 0.00000 0.00001 0.00000 0.00006 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00005 0.00000 0.00008 -0.00009 0.00003 0.00001 0.00011 -0.00042 0.00005 0.00023 -0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00002 0.00003 0.00002 -0.00007 0.00006 -0.00003 -0.00004 0.00009 -0.00006 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00001 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0.00009 -0.00003 0.00004 -0.00001 0.00000 -0.00006 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00012 -0.00004 -0.00009 0.00005 -0.00008 0.00003 0.00008 -0.00001 -0.00028 0.00043 0.00001 -0.00026 -0.00002 -0.00004 0.00031 -0.00007 -0.00014 -0.00003 -0.00003 -0.00005 -0.00009 -0.00003 0.00015 0.00005 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00007 -0.00004 0.00006 -0.00004 -0.00002 0.00006 -0.00012 0.00006 0.00000 -0.00018 0.00019 0.00006 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00004 -0.00019 0.00023 0.00028 -0.00001 -0.00010 -0.00012 -0.00064 -0.00008 -0.00050 -0.00097 -0.00041 -0.00083 0.00245 0.00258 0.00247 0.00281 0.00294 0.00283 0.00012 0.00022 -0.00020 -0.00010 0.00017 -0.00034 0.00053 0.00002 0.00019 0.00009 -0.00016 -0.00026 0.00105 0.00130 0.00070 0.00095 0.00075 0.00100 -0.00007 0.00043 0.00025 0.00076 0.00035 0.00086 -0.00037 -0.00028 -0.00026 -0.00048 -0.00039 -0.00037 -0.00065 -0.00056 -0.00054 -0.00012 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0.00008 -0.00118 -0.00110 -0.00122 -0.00085 -0.00077 -0.00088 0.00297 0.00309 0.00299 0.00260 0.00273 0.00262 -0.00082 0.00071 -0.00049 0.00104 0.00123 -0.00013 0.00117 -0.00020 0.00113 -0.00034 0.00119 -0.00028 -0.00010 -0.00052 -0.00019 -0.00061 -0.00019 -0.00061 -0.00083 0.00052 -0.00069 0.00066 -0.00063 0.00072 -0.00010 -0.00006 0.00005 -0.00022 -0.00019 -0.00008 -0.00034 -0.00031 -0.00019 -0.00021 -0.00029 -0.00029 -0.00027 -0.00035 -0.00035 -0.00019 -0.00028 -0.00027 0.00078 0.00008 0.00115 0.00045 -0.00040 0.00016 -0.00077 -0.00021 -0.00005 -0.00003 -0.00005 0.00006 0.00008 0.00006 0.00003 0.00005 0.00003 -0.00099 -0.00056 -0.00029 0.00014 3.38366 3.39479 2.36334 2.37285 2.79515 2.77660 2.62449 2.63576 2.71298 1.92778 2.86689 2.95336 2.09445 2.92148 2.09382 2.08846 2.92035 2.09308 2.09654 2.73910 2.61793 2.91711 2.09606 2.09526 2.61155 2.06606 2.05814 2.08845 2.09065 2.09012 2.05637 1.57076 2.16593 1.96783 2.14926 1.98121 2.17734 2.12451 1.98497 1.78910 1.94112 1.97174 1.90444 1.86747 1.98251 1.89995 1.85783 1.91795 1.91913 1.88319 1.94890 1.90536 1.91906 1.91683 1.90392 1.86803 2.15688 2.15685 1.96913 2.22830 2.21639 1.83843 2.24479 2.19027 1.84812 1.96685 1.90795 1.90575 1.91158 1.91133 1.85712 1.97973 2.15338 2.15007 1.95602 2.08058 2.24633 1.94296 1.93935 1.93809 1.88050 1.88078 1.87941 1.94912 2.07820 2.25585 -0.00628 -3.12566 0.00544 -3.13906 1.02860 -3.12021 -1.12986 -2.13144 0.00294 1.99329 1.20958 -0.93339 -2.95918 -1.91170 2.22852 0.20273 -3.13948 0.00455 -0.01613 3.12790 -3.11672 0.01323 0.00771 3.13766 3.13236 -0.01157 0.00734 -3.13659 0.79090 -2.37988 -1.23919 1.87322 2.96915 -0.20163 3.12062 -0.00943 -1.01923 2.13390 1.07693 -2.05312 3.13151 1.00864 -1.03575 -1.01864 -3.14151 1.09729 1.05179 -1.07108 -3.11546 3.13714 1.00719 -1.01799 -1.02982 3.12342 1.09824 1.01244 -1.11751 3.14050 3.11378 -0.03139 -0.00144 3.13659 -3.10960 0.00715 0.00561 3.12237 3.13948 -1.04759 1.04388 -1.01580 1.08031 -3.11141 1.01458 3.11069 -1.08103 -0.00339 3.14148 -3.14142 0.00345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000021 0.006940 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.705398e-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 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 12 12 12 13 13 14 15 15 15 16 14 16 10 11 6 7 11 10 11 24 9 10 17 8 18 19 12 20 21 13 14 15 22 23 16 25 26 27 28 29 30 1.7906 1.7964 1.2507 1.2557 1.479 1.4693 1.3888 1.3948 1.4356 1.0201 1.5171 1.5628 1.1083 1.546 1.108 1.1052 1.5454 1.1076 1.1094 1.4494 1.3853 1.5436 1.1092 1.1088 1.382 1.0933 1.0891 1.1051 1.1063 1.106 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 6 6 7 10 10 11 4 4 4 9 9 10 4 4 4 8 8 18 7 7 7 12 12 20 6 6 13 2 2 5 3 3 4 8 8 8 15 15 22 9 9 16 1 1 9 12 12 12 27 27 28 1 1 13 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 7 11 11 11 24 24 9 10 17 10 17 17 8 18 19 18 19 19 12 20 21 20 21 21 13 14 14 5 6 6 4 5 5 15 22 23 22 23 23 16 25 25 9 26 26 27 28 29 28 29 29 13 30 30 89.9989 124.0921 112.7483 123.1503 113.5119 124.752 121.7287 113.7238 102.508 111.2275 112.9717 109.1128 107.0003 113.5909 108.8618 106.4304 109.8938 109.9649 107.8994 111.6634 109.1721 109.9599 109.8264 109.0767 107.0312 123.5768 123.5797 112.8257 127.6684 126.9936 105.3351 128.616 125.4926 105.8915 112.6932 109.3134 109.1936 109.5239 109.5132 106.4066 113.4298 123.3864 123.1836 112.0686 119.2154 128.7006 111.3202 111.117 111.0454 107.7454 107.7618 107.6825 111.6755 119.08 129.2442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 16 16 14 14 7 7 7 11 11 11 6 6 6 11 11 11 6 6 7 7 11 11 24 24 10 10 24 24 4 4 10 10 17 17 4 4 9 9 17 17 4 4 4 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 6 6 14 14 6 6 13 13 8 8 8 22 22 22 23 23 23 9 9 25 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 14 14 16 16 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 10 10 10 10 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 9 26 13 30 9 10 17 9 10 17 8 18 19 8 18 19 3 5 3 5 2 6 2 6 3 4 3 4 13 14 13 14 13 14 2 5 2 5 2 5 12 20 21 12 20 21 12 20 21 15 22 23 15 22 23 15 22 23 16 25 16 25 1 26 1 26 27 28 29 27 28 29 27 28 29 1 30 1 -0.3707 -179.0694 0.2852 -179.8593 59.0019 -178.7114 -64.6665 -122.074 0.2127 114.2576 69.1339 -53.6568 -169.7199 -109.681 127.5284 11.4653 -179.8319 0.22 -0.8961 179.1557 -178.6457 0.7655 0.375 179.7862 179.4063 -0.6435 0.3523 -179.6975 45.3209 -136.3274 -70.9892 107.3625 170.1307 -11.5175 178.8464 -0.5701 -58.358 122.2255 61.74 -117.6765 179.428 57.7944 -59.3467 -58.351 -179.9846 62.8743 60.2829 -61.3507 -178.4918 179.7564 57.7241 -58.3102 -58.989 178.9788 62.9444 58.0198 -64.0125 179.9532 178.3617 -1.8026 -0.1485 179.6872 -178.1442 0.4004 0.3659 178.9106 179.882 -60.021 59.8126 -58.2047 61.8924 -178.2741 58.1294 178.2264 -61.9401 -0.1378 180.0253 -179.9738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1948999999999 AuxInfo=1/0/N:15,12,8,13,7,16,14,9,6,10,11,5,4,2,3,1/CRV:4.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s6;s2s5s6;s3s4s5;s8;s9;s1s9;s12;s1s13;s6;s7;s7;s8;s8;s12;s12;s5;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.898478 0.000000 7.078770 4.621698 0.000000 4.953125 3.575700 2.365004 0.000000 5.880640 2.324673 2.351513 2.295538 0.000000 4.004483 2.494582 3.578283 1.498703 2.375120 0.000000 5.495827 4.914787 2.998803 1.480542 3.671671 2.577452 0.000000 6.478597 5.356822 3.597353 2.520009 4.226061 3.261261 1.535882 0.000000 2.547181 3.089241 4.641400 2.483343 3.485783 1.498106 3.315476 4.292441 0.000000 4.783217 1.200489 3.530412 2.397048 1.419745 1.555134 3.774499 4.315996 2.516349 0.000000 6.025062 3.527149 1.206104 1.420160 1.442086 2.404849 2.529104 3.234222 3.533833 2.381031 0.000000 7.320871 6.844615 4.787933 3.862124 5.727661 4.632917 2.527013 1.534550 5.430058 5.813579 4.626565 0.000000 2.550323 4.015884 4.750872 2.929240 3.993381 2.593657 3.681042 4.993601 1.449498 3.387836 3.844500 5.998694 0.000000 1.731508 3.562279 5.952556 3.734328 4.598807 2.524192 4.372033 5.127637 1.367306 3.385116 4.810573 6.135969 2.353330 0.000000 8.471188 7.612042 5.770780 5.049129 6.609526 5.649349 3.888640 2.530326 6.583785 6.685074 5.649445 1.526295 7.331547 7.160304 0.000000 1.738166 4.912513 6.094803 4.253118 5.264124 3.759756 4.847313 6.127807 2.344938 4.514829 5.202843 6.990922 1.359981 2.524269 8.323875 0.000000 4.361674 2.881271 4.201468 2.173539 3.077286 1.123475 2.768567 2.935061 2.163096 2.191562 3.095555 4.245261 3.472535 2.696565 5.044569 4.480893 0.000000 4.802903 5.246643 3.989195 2.104616 4.389885 2.758831 1.114137 2.197920 3.006728 4.199168 3.406408 2.774246 3.287572 3.872274 4.199696 4.243465 2.896042 0.000000 6.204592 5.671649 2.751239 2.101536 4.082123 3.470187 1.117434 2.190589 4.109263 4.484095 2.720343 2.791283 4.137780 5.263089 4.205454 5.294117 3.828592 1.795639 0.000000 7.262609 5.392593 3.102733 2.785141 3.968918 3.655785 2.179801 1.109157 4.902741 4.354228 2.982207 2.175570 5.590825 5.840507 2.764556 6.826264 3.412075 3.113548 2.530827 0.000000 6.131311 4.907666 4.207443 2.773439 4.243475 2.972451 2.187194 1.106251 4.029948 4.025446 3.586162 2.174679 5.008757 4.638193 2.758548 6.070264 2.294495 2.576922 3.113304 1.766738 0.000000 6.819964 7.082792 5.464438 4.141349 6.211010 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5.668651 3.722949 2.764887 4.441687 3.604556 2.177504 1.107620 4.648079 4.599024 3.434662 2.185447 5.495936 5.341282 2.813914 6.599646 3.321732 3.096658 2.522332 0.000000 5.401884 5.311601 4.681044 2.789675 4.742604 3.016152 2.189020 1.109430 3.628853 4.393260 3.985602 2.177104 4.651390 3.952215 2.795259 5.517410 2.525068 2.545603 3.103460 1.782550 0.000000 6.133740 7.349102 5.567049 4.156911 6.397545 4.838428 2.778271 2.179997 4.956841 6.298166 5.270674 1.109192 5.398628 5.285944 2.181189 5.997515 4.757283 2.552275 3.130775 3.097905 2.531431 0.000000 7.430253 7.620339 4.806977 4.152219 6.191145 5.233750 2.780921 2.178123 5.753354 6.453707 4.882337 1.108759 6.153295 6.395614 2.180728 7.016441 5.227616 3.113015 2.573560 2.532487 3.091269 1.776060 0.000000 6.858462 2.744736 2.705570 3.223132 1.020136 3.348252 4.590097 5.489093 4.410877 2.146653 2.154529 6.906068 4.696822 5.606240 7.973550 5.992717 3.995883 5.222229 4.702350 5.236751 5.700170 7.335824 6.996108 0.000000 3.697207 4.094180 4.114330 2.940332 3.536117 2.911568 3.520227 4.914792 2.245043 3.351121 3.357888 5.857219 1.093312 3.390439 7.258812 2.181541 3.954165 3.088952 3.878536 5.523812 5.012248 5.600886 6.078255 4.231366 0.000000 2.509174 4.017926 6.496440 4.171944 5.138890 2.934781 4.590154 4.720221 2.234288 3.915981 5.308498 5.727109 3.418643 1.089114 6.379833 3.596910 2.599574 4.269861 5.663813 5.359837 3.854015 5.471200 6.619570 6.039039 4.405550 0.000000 8.353901 9.076979 7.081543 6.020501 8.090368 6.711262 4.753875 3.533891 7.126091 8.063836 6.958231 2.201069 7.788938 7.335635 1.105150 8.434122 6.333221 4.912729 4.929887 3.827468 3.811106 2.526499 2.525644 8.954859 7.994771 7.238676 0.000000 7.274023 7.856328 6.762423 5.271257 7.253196 5.623009 4.271631 2.840949 6.060932 6.983062 6.350647 2.199389 6.976575 6.089170 1.106320 7.615391 5.033052 4.460047 4.814368 3.181774 2.611465 2.547735 3.108268 8.162432 7.359679 5.803946 1.786224 0.000000 8.401047 8.110521 6.146539 5.265903 7.069099 5.966948 4.271813 2.838103 6.730145 7.122871 6.028691 2.198273 7.577414 7.077923 1.106041 8.444313 5.480837 4.803456 4.468508 2.629533 3.158822 3.107882 2.546452 7.855094 7.729625 6.901786 1.786185 1.786228 0.000000 2.512272 5.758931 6.754854 5.248110 6.004023 4.805451 5.495390 6.638340 3.424262 5.416567 5.955395 7.283617 2.235333 3.594869 8.571360 1.088177 5.572983 4.655775 6.011139 7.490072 6.468391 6.666365 7.673441 6.691243 2.669761 4.630794 9.155509 8.468416 9.285026 0.000000 0.4911841 0.3380876 0.2356469 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7437 LenP2D= 24367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.56D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1084.16584059411 -1084.02405094697 0.141789647133 -1084.46581720321 -0.441766256237 -1084.54706822887 -0.081251025660 -1084.60074961824 -0.053681389374 -1084.62527676922 -0.024527150979 -1084.62676330924 -0.001486540016 -1084.62681880623 -0.000055496991 -1084.62682992581 -0.000011119579 -1084.62712188446 -0.000291958652 -1084.62712124780 0.000000636656 -1084.62712229373 -0.000001045923 -1084.62712231289 -0.000000019162 -1084.62712236440 -0.000000051514 -1084.62712236565 -0.000000001243 -1084.62712236598 -0.000000000338 -1084.62712236597 0.000000000013 -1084.62712236597 0.000000000006 -1084.62712237 18 1.080998844345e+03 -4.938948357867e+03 1.577190479897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.26495590e-01 -9.93285202e-01 1.85390065e-02 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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036171274 -0.036626304 -0.013148226 -0.054313305 0.009876834 -0.053408843 0.046624760 0.032360181 0.043794128 -0.000744422 0.010497257 -0.017301639 0.000721656 -0.023823686 0.001453239 0.010782029 0.004184391 0.005393424 -0.006715464 0.003128580 0.011401012 0.000873120 0.002272383 0.001567924 0.009713341 0.006790739 0.011356382 0.057281678 0.004648554 0.049431217 -0.047489855 -0.035087829 -0.038692744 0.000145100 -0.001476008 0.001964595 0.019636549 0.017478985 -0.006121786 0.005615684 0.003008753 -0.005187744 0.005927730 -0.002793845 -0.000300576 -0.003993885 0.000310240 0.010902421 -0.004718338 0.005127747 0.005783050 0.001952944 0.004421458 -0.000608531 -0.001573901 -0.001835599 -0.006950487 -0.000571156 -0.000482615 0.002148677 -0.001189949 -0.002398228 -0.001271860 -0.001123025 -0.000371365 -0.000351745 -0.000663114 0.000968930 -0.000040952 0.000146141 0.002971305 -0.000224504 0.001486249 0.002108768 0.005100406 0.000051688 -0.002394389 -0.007151599 0.004556573 -0.003995157 0.001125949 -0.003107787 -0.001609078 -0.005807503 0.001869399 0.005887493 0.000207097 -0.005009167 -0.003148497 0.004939221 0.057281678 0.017522745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1084.64473006101 -1084.64476956752 -0.000039506514 -1084.64476922788 0.000000339644 -1084.64478147886 -0.000012250976 -1084.64478105259 0.000000426262 -1084.64478175495 -0.000000702359 -1084.64478180596 -0.000000051004 -1084.64478183025 -0.000000024291 -1084.64478183110 -0.000000000853 -1084.64478183119 -0.000000000087 -1084.64478183124 -0.000000000053 -1084.64478183124 -0.000000000002 -1084.64478183 12 1.080333439905e+03 -4.920656049191e+03 1.568360253454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 V V V V V V V V V V V V V V V V V V V V V V V -88.132245 -18.766149 -18.753278 -14.058151 -14.049015 -10.044334 -10.032399 -9.980812 -9.943749 -9.943426 -9.943359 -9.939161 -9.925639 -9.905194 -9.902583 -9.889244 -7.733742 -5.755572 -5.750697 -5.745589 -0.994523 -0.968870 -0.907688 -0.850017 -0.821709 -0.737759 -0.719796 -0.680356 -0.674913 -0.650271 -0.606239 -0.583820 -0.544881 -0.536566 -0.531161 -0.511877 -0.490029 -0.480918 -0.441790 -0.432540 -0.429418 -0.410281 -0.393665 -0.388591 -0.386549 -0.373615 -0.372237 -0.366161 -0.361461 -0.352926 -0.345500 -0.343563 -0.323240 -0.319728 -0.311825 -0.301214 -0.291219 -0.256375 -0.252738 -0.238011 -0.228082 -0.222926 -0.219610 -0.070093 -0.058654 -0.009555 -0.006148 0.003121 0.035222 0.056276 0.073552 0.075477 0.084806 0.091441 0.102780 0.106989 0.111571 0.125363 0.133298 0.137513 0.147928 0.152459 0.156155 0.157742 0.172147 0.176552 0.179339 0.189406 0.196973 0.204647 0.208428 0.216001 0.230935 0.233347 0.241468 0.247527 0.256886 0.266908 0.269187 0.272208 0.288192 0.290265 0.296985 0.306148 0.315529 0.326162 0.327752 0.337476 0.342658 0.351836 0.361438 0.365681 0.392173 0.392444 0.403813 0.410455 0.418760 0.433908 0.446996 0.453297 0.454662 0.464105 0.481363 0.488043 0.493430 0.509810 0.518348 0.534079 0.542130 0.557529 0.587866 0.596125 0.625225 0.645364 0.662086 0.673339 0.693993 0.697310 0.719399 0.743342 0.771154 0.788556 0.801250 0.804052 0.819257 0.830422 0.838725 0.859899 0.876032 0.901205 0.919831 0.937595 0.962038 0.976202 0.988401 0.996968 1.015734 1.026311 1.039367 1.072672 1.080545 1.104196 1.136254 1.157120 1.163830 1.174910 1.184257 1.213382 1.237501 1.298020 1.351354 1.384972 1.468933 1.507414 1.651411 1.685135 5.073502 5.099734 5.200094 7.340696 22.307902 22.380471 22.450177 22.486137 22.510625 22.577011 22.607933 22.635892 22.651352 22.657208 22.701100 31.449934 31.501857 41.530640 41.533237 191.584965 121.096096 29.117153 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74106 1.22733 0.97779 1.00788 1.09874 0.83141 1.80176 1.80106 1.79255 0.21007 0.20982 0.21115 0.74517 0.74134 0.63131 0.67936 0.61191 0.37901 1.13254 0.85914 0.97990 0.84521 1.03180 1.28643 1.05394 0.26649 0.42061 0.31231 1.13252 0.85919 0.97519 0.84770 1.11668 1.21316 1.05144 0.34921 0.38053 0.31765 1.15915 0.83113 0.81436 0.71124 1.04289 0.97167 1.07954 0.22146 0.10543 0.25610 1.15917 0.83107 0.82981 0.72137 1.04154 1.00928 1.06998 0.25044 0.21464 0.27987 1.17430 0.81399 0.72803 0.68760 0.83627 0.90019 0.88639 0.07689 0.08621 0.15153 1.17430 0.81424 0.73172 0.65111 0.84661 0.88337 0.91248 0.07977 0.12142 0.13310 1.17431 0.81425 0.72683 0.60675 0.87297 0.90583 0.87779 0.08819 0.14640 0.12975 1.17436 0.81407 0.75590 0.32087 0.84378 0.86417 0.89375 0.03164 -0.15134 -0.24281 1.17455 0.81409 0.79040 0.24340 0.81941 0.87182 0.78651 0.10502 0.14069 0.11437 1.17447 0.81440 0.79226 0.10789 0.82382 0.85478 0.82378 0.11805 0.17043 0.10825 1.17430 0.81431 0.72388 0.61091 0.87302 0.89374 0.88627 0.08876 0.14020 0.13248 1.17436 0.81410 0.75188 0.49891 0.83060 0.88383 0.90920 0.12887 0.10825 0.13894 1.17438 0.81408 0.73583 0.83952 0.82130 0.84439 0.94252 0.23799 0.14657 0.25257 1.17426 0.81437 0.72469 0.68724 0.89406 0.91652 0.89042 0.18478 0.22541 0.18121 1.17443 0.81417 0.75381 0.66743 0.87235 0.86044 0.86276 0.24653 0.13622 0.16064 0.50912 0.22187 0.51221 0.26331 0.50816 0.24996 0.51195 0.27590 0.51423 0.29574 0.51351 0.28975 0.51339 0.28398 0.48189 0.16904 0.50966 0.22831 0.50736 0.21264 0.51098 0.26853 0.51074 0.27922 0.51057 0.27447 0.50702 0.22296 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 24 25 26 27 28 29 30 S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.301267 -0.188370 -0.243271 -0.192988 -0.407166 -0.341388 -0.348122 -0.343061 0.695608 0.139740 0.211879 -0.337861 -0.238945 -0.809140 -0.692953 -0.548784 0.269008 0.224482 0.241876 0.212157 0.190039 0.196747 0.202626 0.349077 0.262031 0.279995 0.220491 0.210042 0.214961 0.270025 0.00000 5.01452600e-01 -1.11964886e+00 3.67528946e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2746 -2.8459 0.0934 3.1196 -107.3954 -104.8958 -103.5379 -1.6612 -11.8203 -1.8728 -2.1190 0.3806 1.7384 -1.6612 -11.8203 -1.8728 52.9483 87.6634 11.1520 -11.1443 -6.3271 32.6773 0.8969 -7.1141 -3.8086 -19.0373 -3583.2323 -2186.5582 -606.3272 -54.8523 -119.9925 -173.2496 -94.5273 -82.9447 -54.5286 -992.1352 -700.4824 -514.3738 -43.0847 -90.0985 2.3566 0 -1084.6447818 5.06E-9 5.088E-5 -1.5754314,0.2829396,1.2924918,-1.2350654,-8.7881172,-1.3923941 C01 [X(C11H14N2O2S1)] 0.5014526 -1.1196489 0.0367529 @ 0.000001840 -0.000002559 -0.000010275 0.000138525 -0.000015909 -0.000012599 -0.000100088 -0.000061111 -0.000025849 0.000006299 -0.000008951 -0.000018619 -0.000006065 -0.000006182 -0.000015974 -0.000026267 -0.000048386 -0.000073785 -0.000002276 0.000018722 0.000060672 0.000037424 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AuxInfo=1/0/N:15,12,8,13,7,16,14,9,6,10,11,5,4,2,3,1/CRV:4.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s6;s2s5s6;s3s4s5;s8;s9;s1s9;s12;s1s13;s6;s7;s7;s8;s8;s12;s12;s5;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000268905 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1948999999999 0 1 AuxInfo=1/0/N:15,12,8,13,7,16,14,9,6,10,11,5,4,2,3,1/CRV:4.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s6;s2s5s6;s3s4s5;s8;s9;s1s9;s12;s1s13;s6;s7;s7;s8;s8;s12;s12;s5;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2910.inp" -scrdir="/scratch/" chk=000268905-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268905 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000289 0.000097 0.088149 0.031294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.036346e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1187.3175535721 196 452 196 63 63 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 30 30 30 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 0 0 0 0 0 0 0 224.1948999999999 AuxInfo=1/0/N:15,12,8,13,7,16,14,9,6,10,11,5,4,2,3,1/CRV:4.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s6;s2s5s6;s3s4s5;s8;s9;s1s9;s12;s1s13;s6;s7;s7;s8;s8;s12;s12;s5;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.123231 0.000000 7.172002 4.719154 0.000000 5.058843 3.593595 2.383750 0.000000 6.018753 2.375172 2.393940 2.254237 0.000000 4.115510 2.521686 3.609880 1.479034 2.353881 0.000000 5.328947 4.991278 2.986377 1.469270 3.674272 2.604313 0.000000 5.974269 5.636955 3.983569 2.523258 4.581847 3.283320 1.545964 0.000000 2.643704 3.152549 4.655224 2.508953 3.483368 1.517144 3.186598 4.009980 0.000000 4.984164 1.250667 3.563733 2.373025 1.394753 1.562842 3.807316 4.558556 2.568061 0.000000 6.104058 3.575071 1.255687 1.388806 1.435602 2.388492 2.513804 3.546356 3.515260 2.367253 0.000000 6.715767 7.134308 5.054164 3.880386 6.018326 4.702096 2.557761 1.545390 5.156636 6.046837 4.851906 0.000000 2.640251 3.905226 4.771913 3.079382 3.893220 2.614363 3.610573 4.788307 1.449429 3.312694 3.828239 5.741796 0.000000 1.790557 3.816255 5.971107 3.702903 4.699404 2.558475 4.149329 4.620278 1.385329 3.572795 4.811740 5.619782 2.361748 0.000000 7.681135 8.037555 6.260515 5.093414 7.106108 5.729217 3.941787 2.571331 6.259766 7.045441 6.042767 1.543646 7.034456 6.509650 0.000000 1.796431 4.881019 6.124671 4.388979 5.226648 3.803169 4.716571 5.772629 2.367201 4.515686 5.207964 6.538183 1.381974 2.536361 7.772449 0.000000 4.413861 2.843471 4.268532 2.145458 3.057036 1.108330 2.963631 3.090041 2.152037 2.164197 3.104610 4.534313 3.498294 2.657597 5.297312 4.512817 0.000000 4.579517 5.299562 3.800609 2.106905 4.275735 2.852106 1.108013 2.187111 2.861764 4.202472 3.260202 2.792026 3.047585 3.690391 4.232456 3.942577 3.300056 0.000000 6.211133 5.646958 2.527319 2.073344 3.930592 3.463503 1.105176 2.185905 4.080660 4.408124 2.553048 2.807444 4.237180 5.152425 4.245521 5.366462 3.933410 1.789366 0.000000 6.832820 5.668650 3.722948 2.764887 4.441687 3.604556 2.177503 1.107620 4.648079 4.599024 3.434661 2.185447 5.495936 5.341282 2.813914 6.599646 3.321732 3.096658 2.522332 0.000000 5.401884 5.311601 4.681043 2.789675 4.742604 3.016153 2.189020 1.109429 3.628854 4.393261 3.985602 2.177103 4.651390 3.952215 2.795259 5.517410 2.525068 2.545603 3.103460 1.782550 0.000000 6.133740 7.349102 5.567050 4.156911 6.397546 4.838429 2.778271 2.179997 4.956842 6.298167 5.270674 1.109193 5.398629 5.285944 2.181189 5.997516 4.757283 2.552275 3.130775 3.097906 2.531431 0.000000 7.430253 7.620339 4.806976 4.152220 6.191145 5.233751 2.780921 2.178124 5.753354 6.453708 4.882337 1.108760 6.153295 6.395615 2.180729 7.016442 5.227616 3.113016 2.573560 2.532487 3.091269 1.776061 0.000000 6.858462 2.744736 2.705570 3.223132 1.020136 3.348252 4.590097 5.489093 4.410877 2.146653 2.154529 6.906068 4.696822 5.606239 7.973550 5.992717 3.995884 5.222229 4.702350 5.236750 5.700170 7.335824 6.996108 0.000000 3.697208 4.094180 4.114330 2.940333 3.536118 2.911568 3.520228 4.914792 2.245043 3.351121 3.357889 5.857220 1.093312 3.390439 7.258812 2.181541 3.954166 3.088952 3.878536 5.523813 5.012249 5.600887 6.078256 4.231366 0.000000 2.509174 4.017925 6.496440 4.171944 5.138890 2.934780 4.590153 4.720220 2.234288 3.915981 5.308498 5.727108 3.418643 1.089114 6.379833 3.596910 2.599574 4.269860 5.663813 5.359836 3.854015 5.471200 6.619570 6.039038 4.405550 0.000000 8.353900 9.076978 7.081542 6.020501 8.090367 6.711262 4.753874 3.533891 7.126092 8.063836 6.958231 2.201068 7.788938 7.335635 1.105149 8.434122 6.333220 4.912728 4.929886 3.827468 3.811105 2.526498 2.525644 8.954859 7.994771 7.238676 0.000000 7.274023 7.856328 6.762422 5.271257 7.253196 5.623009 4.271631 2.840950 6.060933 6.983062 6.350647 2.199388 6.976575 6.089170 1.106319 7.615391 5.033051 4.460047 4.814368 3.181775 2.611465 2.547735 3.108269 8.162431 7.359679 5.803946 1.786224 0.000000 8.401046 8.110521 6.146539 5.265904 7.069099 5.966948 4.271813 2.838104 6.730145 7.122871 6.028691 2.198273 7.577415 7.077924 1.106041 8.444314 5.480837 4.803456 4.468508 2.629534 3.158822 3.107882 2.546452 7.855094 7.729626 6.901786 1.786185 1.786227 0.000000 2.512271 5.758930 6.754854 5.248110 6.004023 4.805451 5.495390 6.638340 3.424261 5.416566 5.955395 7.283616 2.235332 3.594868 8.571359 1.088176 5.572983 4.655775 6.011138 7.490071 6.468391 6.666365 7.673441 6.691243 2.669761 4.630793 9.155509 8.468415 9.285026 0.000000 C11H14N2O2S 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 0 0 0 0 0 0 0 224.1948999999999 AuxInfo=1/0/N:15,12,8,13,7,16,14,9,6,10,11,5,4,2,3,1/CRV:4.3,6.3,7.3,8.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNCCCC3C3C3CC3C3CC3HHHHHHHHHHHHHH/rB:;;;;s4;s4;s7;s6;s2s5s6;s3s4s5;s8;s9;s1s9;s12;s1s13;s6;s7;s7;s8;s8;s12;s12;s5;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4911840 0.3380876 0.2356469 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= 8256 NPrTT= 41418 LenC2= 7437 LenP2D= 24367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.56D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1084.18285468964 -1083.93007967426 0.252775015376 -1084.44205172521 -0.511972050946 -1084.57275368112 -0.130701955915 -1084.60877731965 -0.036023638529 -1084.64289685034 -0.034119530688 -1084.64462832991 -0.001731479574 -1084.64470377987 -0.000075449953 -1084.64472731843 -0.000023538563 -1084.64473016260 -0.000002844167 -1084.64483123456 -0.000101071968 -1084.64483119680 0.000000037768 -1084.64483138327 -0.000000186476 -1084.64483150905 -0.000000125779 -1084.64483153987 -0.000000030816 -1084.64483154075 -0.000000000883 -1084.64483154089 -0.000000000136 -1084.64483154091 -0.000000000023 -1084.64483154 18 1.080333223486e+03 -4.920655323410e+03 1.568359714811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202008. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.01D-15 1.08D-09 XBig12= 2.05D+02 5.21D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.01D-15 1.08D-09 XBig12= 1.02D+02 1.72D+00. 90 vectors produced by pass 2 Test12= 9.01D-15 1.08D-09 XBig12= 4.34D-01 8.05D-02. 90 vectors produced by pass 3 Test12= 9.01D-15 1.08D-09 XBig12= 4.36D-04 4.13D-03. 64 vectors produced by pass 4 Test12= 9.01D-15 1.08D-09 XBig12= 1.05D-07 2.38D-05. 9 vectors produced by pass 5 Test12= 9.01D-15 1.08D-09 XBig12= 6.47D-12 2.52D-07. 3 vectors produced by pass 6 Test12= 9.01D-15 1.08D-09 XBig12= 1.27D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 436 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.050 19.396 156.476 6.915 9.036 128.843 257.663 65.133 276.556 31.913 37.760 266.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1681.500S Thu Mar 1 00:19:18 2018 -88.13225 -18.76616 -18.75329 -14.05816 -14.04902 -10.04434 -10.03241 -9.98082 -9.94374 -9.94343 -9.94337 -9.93915 -9.92564 -9.90522 -9.90260 -9.88925 -7.73375 -5.75558 -5.75070 -5.74559 -0.99453 -0.96888 -0.90769 -0.85002 -0.82171 -0.73777 -0.71980 -0.68036 -0.67492 -0.65027 -0.60625 -0.58382 -0.54488 -0.53657 -0.53117 -0.51188 -0.49003 -0.48092 -0.44179 -0.43255 -0.42942 -0.41029 -0.39368 -0.38859 -0.38655 -0.37362 -0.37224 -0.36616 -0.36146 -0.35293 -0.34550 -0.34357 -0.32324 -0.31973 -0.31183 -0.30123 -0.29122 -0.25638 -0.25274 -0.23802 -0.22808 -0.22293 -0.21961 -0.07009 -0.05866 -0.00955 -0.00615 0.00311 0.03523 0.05626 0.07352 0.07546 0.08479 0.09144 0.10278 0.10697 0.11157 0.12534 0.13329 0.13751 0.14791 0.15245 0.15615 0.15773 0.17214 0.17654 0.17932 0.18939 0.19696 0.20464 0.20841 0.21597 0.23091 0.23336 0.24145 0.24749 0.25687 0.26689 0.26918 0.27220 0.28817 0.29026 0.29699 0.30608 0.31553 0.32617 0.32774 0.33747 0.34264 0.35181 0.36144 0.36566 0.39218 0.39246 0.40381 0.41045 0.41873 0.43389 0.44698 0.45328 0.45467 0.46410 0.48134 0.48804 0.49343 0.50981 0.51834 0.53406 0.54211 0.55752 0.58784 0.59611 0.62520 0.64535 0.66209 0.67333 0.69399 0.69726 0.71941 0.74335 0.77114 0.78854 0.80124 0.80406 0.81926 0.83040 0.83871 0.85992 0.87602 0.90118 0.91982 0.93760 0.96203 0.97619 0.98839 0.99696 1.01573 1.02631 1.03936 1.07266 1.08053 1.10420 1.13625 1.15711 1.16383 1.17492 1.18426 1.21338 1.23750 1.29800 1.35135 1.38497 1.46892 1.50740 1.65139 1.68513 5.07349 5.09973 5.20010 7.34070 22.30790 22.38047 22.45018 22.48613 22.51063 22.57701 22.60793 22.63589 22.65135 22.65719 22.70110 31.44993 31.50185 41.53063 41.53323 191.58496 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 24 25 26 27 28 29 30 S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.301255 -0.188358 -0.243230 -0.192858 -0.407122 -0.341679 -0.347909 -0.343457 0.695966 0.139684 0.211755 -0.337821 -0.239018 -0.809202 -0.692900 -0.548849 0.269066 0.224478 0.241834 0.212248 0.190121 0.196755 0.202635 0.349084 0.262042 0.279968 0.220471 0.210034 0.214961 0.270046 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 15 16 S O O N N C C C C C C C C C C C 0.301255 -0.188358 -0.243230 -0.192858 -0.058039 -0.072613 0.118403 0.058912 0.695966 0.139684 0.211755 0.061569 0.023024 -0.529234 -0.047435 -0.278802 0.00000 3.51513057e-01 -1.17222496e+00 9.39212787e-02 1.54050021e+02 1.93961783e+01 1.56476227e+02 6.91547311e+00 9.03550244e+00 1.28843238e+02 -8.6014 -5.2968 -0.0019 -0.0017 -0.0015 11.3521 16.1910 31.4763 48.1874 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9517 31.4059 48.1005 52.9337 64.9229 83.8142 104.5759 149.5732 184.1156 218.9900 223.0799 246.9028 257.1535 285.1903 343.7139 397.1969 424.4771 442.1834 526.4253 579.7002 587.6246 612.2725 646.5967 657.8085 685.1138 696.0685 715.7459 728.6542 736.0396 774.7608 790.1131 796.7162 802.2262 845.0836 887.6717 898.3596 903.9913 926.3832 951.4106 1013.0831 1059.6735 1075.7891 1094.4450 1111.5221 1123.6634 1157.9577 1189.1852 1210.4570 1223.4836 1244.9690 1255.7415 1272.9187 1283.1164 1290.8280 1308.0101 1310.8288 1345.9864 1367.9629 1380.3813 1389.5391 1394.5743 1460.8006 1464.2295 1468.5746 1476.4423 1477.5514 1487.6846 1551.3962 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