Gaussian 09 GINC-KIMIK2031 CBGUSER 000266110 EM64L-G09RevD.01 4-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 264.21569999999986 0 1 AuxInfo=1/0/N:18,19,16,17,12,13,14,15,8,11,9,10,7,5,6,2,3,4,1/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:29SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s7;s5;s6s9;s1;s8;s8;s11s12;s11s13;s9;s10;s16;s17s18;s5;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5463.inp" -scrdir="/scratch/" chk=000266110.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266110 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 2 3 4 11 29 7 9 20 7 10 8 12 13 10 16 17 14 15 14 21 15 22 23 24 18 25 19 26 19 27 28 1.6896 1.44 1.4358 1.7174 0.9673 1.4246 1.4043 1.0022 1.3488 1.4057 1.469 1.4052 1.4056 1.4403 1.4081 1.4112 1.3995 1.3994 1.396 1.0948 1.3961 1.0888 1.0972 1.0971 1.3831 1.0851 1.3819 1.0891 1.423 1.0905 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 7 7 9 7 5 5 6 7 7 12 5 5 10 6 6 9 1 1 14 8 8 14 8 8 15 11 11 12 11 11 13 9 9 18 10 10 19 16 16 19 17 17 18 1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 11 4 11 11 29 9 20 20 10 6 8 8 12 13 13 10 16 16 9 17 17 14 15 15 14 21 21 15 22 22 12 23 23 13 24 24 18 25 25 19 26 26 19 27 27 18 28 28 103.7484 106.0929 99.7304 120.9762 112.2421 111.2431 116.3591 106.5032 127.1082 126.3283 106.1959 111.7924 122.6775 125.5298 118.9986 120.8393 120.1609 105.8729 132.4388 121.6882 109.6341 130.4568 119.9091 119.9625 119.7904 120.247 119.7965 119.6909 120.5087 119.6575 120.7457 119.5817 120.0008 120.3142 119.6839 120.1268 120.1844 119.6865 116.857 121.128 122.015 117.7601 119.7302 122.5097 121.9735 119.7645 118.2621 121.8117 119.9106 118.2776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 11 2 2 3 3 4 4 9 9 20 20 7 7 20 20 10 10 7 7 5 5 6 6 7 7 13 13 7 7 12 12 5 5 16 16 5 5 10 10 6 6 9 9 1 1 15 15 1 1 14 14 8 8 21 21 8 8 22 22 9 9 25 25 10 10 26 26 16 16 27 27 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 2 2 2 11 11 11 11 11 11 7 7 7 7 9 9 9 9 7 7 10 10 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 29 29 29 14 15 14 15 14 15 6 8 6 8 10 16 10 16 5 8 9 17 12 13 12 13 14 21 14 21 15 22 15 22 6 17 6 17 18 25 18 25 19 26 19 26 12 23 12 23 13 24 13 24 11 23 11 23 11 24 11 24 19 27 19 27 18 28 18 28 17 28 17 28 38.9925 -89.4744 154.926 -91.1754 88.8709 18.1321 -161.8216 157.2073 -22.7464 0.1533 -179.6625 177.4548 -2.3609 -0.3354 179.8337 -177.6643 2.5048 0.1038 179.9133 -0.3199 179.7064 147.7682 -32.628 -32.0216 147.5822 -179.5275 1.1955 0.866 -178.411 179.4835 -1.9331 -0.9173 177.6661 0.4128 -179.6102 -179.7338 0.2431 179.6551 -0.2888 -0.1537 179.9024 179.7918 -0.2225 -0.1797 179.8061 179.2527 -1.1223 -0.7938 178.8312 -179.3047 1.2412 0.7418 -178.7123 -0.0103 -179.6377 179.2607 -0.3667 0.1142 179.5711 -178.4858 0.971 0.0127 -179.9623 179.9561 -0.0189 0.0428 -179.9739 -179.9426 0.0407 0.0433 -179.9403 -179.9814 0.035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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 29 29 29 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= 9591 NPrTT= 49256 LenC2= 7921 LenP2D= 25751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.07D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00207 0.01101 0.01519 0.01587 0.01735 0.01774 0.01795 0.01869 0.01957 0.02021 0.02028 0.02064 0.02067 0.02082 0.02104 0.02119 0.02121 0.02145 0.02151 0.02201 0.02235 0.04002 0.04574 0.10378 0.11913 0.14012 0.15697 0.15815 0.15989 0.15998 0.16000 0.16001 0.16004 0.16033 0.16053 0.16415 0.17433 0.19657 0.22003 0.22011 0.22580 0.23079 0.23820 0.24356 0.24653 0.24824 0.25012 0.25037 0.25814 0.26503 0.27670 0.34000 0.34029 0.34284 0.34762 0.34851 0.34939 0.34970 0.35240 0.35520 0.36163 0.39561 0.41138 0.41397 0.41530 0.41801 0.42603 0.43955 0.44668 0.45082 0.45288 0.45845 0.46863 0.47336 0.47736 0.49255 0.53558 0.53777 0.67997 1.00183 RFO step: Lambda=-5.68282652D-08. 1 2 3 0.00150773 0.00000167 0.00000000 0.00000120 0.00000031 0.00000031 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 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 3.51462 3.05741 3.05824 3.53002 1.89286 2.65949 2.64634 1.92302 2.55550 2.65635 2.77203 2.69157 2.68931 2.72101 2.66490 2.67467 2.65687 2.65194 2.65708 2.06659 2.66249 2.07058 2.06758 2.06777 2.66588 2.06890 2.66087 2.06708 2.69898 2.07006 2.06946 1.88990 1.89623 1.67108 2.10523 1.93064 1.92010 1.87647 1.88120 2.20631 2.19567 1.84317 1.94816 2.16732 2.16770 2.06115 2.13800 2.08402 1.82800 2.31750 2.13769 1.92425 2.26489 2.09405 2.06639 2.05577 2.16095 2.10678 2.06160 2.11480 2.10640 2.11499 2.06179 2.05432 2.10724 2.12152 2.05387 2.10428 2.12493 2.03399 2.13635 2.11285 2.05647 2.09941 2.12731 2.12446 2.08058 2.07814 2.11971 2.08714 2.07633 1.09765 -1.21768 3.08648 -1.53783 1.61653 0.41707 -2.71176 2.78623 -0.34260 -0.00002 -3.14065 3.14092 0.00028 0.00016 -3.14111 -3.14078 0.00114 -0.00014 3.14049 0.00024 -3.14152 -3.13552 -0.00001 0.00715 -3.14052 -3.13979 -0.00101 0.00769 -3.13672 3.13966 0.00084 -0.00809 3.13628 -0.00025 3.14149 3.14106 -0.00038 3.14157 -0.00021 0.00034 -3.14144 -3.14136 0.00003 0.00005 3.14144 -3.12679 -0.00045 0.00121 3.12755 3.12649 0.00004 -0.00159 -3.12804 -0.00425 -3.13046 3.14024 0.01404 0.00502 3.13128 -3.13926 -0.01300 0.00000 3.14158 -3.14140 0.00017 0.00029 -3.14151 -3.14110 0.00029 -0.00032 3.14147 3.14129 -0.00010 0.00007 0.00002 0.00000 -0.00009 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 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-0.00010 -0.00003 -0.00101 -0.00094 -0.00105 -0.00098 -0.00005 -0.00001 -0.00012 -0.00009 0.00007 -0.00001 0.00014 0.00007 0.00018 0.00012 0.00009 0.00003 -0.00015 -0.00009 -0.00002 0.00003 -0.00008 -0.00005 -0.00001 0.00002 0.00004 0.00023 -0.00009 0.00009 -0.00002 -0.00009 0.00011 0.00004 0.00009 -0.00009 0.00006 -0.00013 -0.00013 -0.00006 -0.00006 0.00001 0.00000 0.00004 -0.00005 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00003 -0.00004 0.00018 0.00006 0.00005 -0.00011 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00005 -0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00005 -0.00016 -0.00006 0.00004 -0.00004 0.00014 -0.00001 0.00008 0.00000 -0.00008 0.00003 -0.00008 0.00007 0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00004 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00004 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-0.00001 -0.00006 0.00000 0.00000 0.00039 -0.00038 0.00001 -0.00010 -0.00017 0.00028 -0.00005 0.00007 -0.00014 0.00007 0.00001 -0.00005 0.00003 0.00002 0.00007 0.00001 -0.00008 -0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00007 0.00015 -0.00022 0.00002 0.00003 -0.00005 0.00003 -0.00002 -0.00001 0.00013 -0.00014 0.00001 0.00012 -0.00007 -0.00005 0.00001 0.00006 -0.00007 0.00000 0.00003 -0.00003 0.00000 -0.00005 0.00005 -0.00001 -0.00002 0.00003 0.00109 0.00121 0.00100 -0.00247 -0.00245 -0.00209 -0.00206 -0.00213 -0.00211 0.00006 0.00011 0.00016 0.00021 -0.00011 -0.00013 -0.00020 -0.00023 0.00001 -0.00004 -0.00008 0.00004 -0.00087 -0.00101 -0.00081 -0.00095 -0.00004 -0.00002 0.00010 0.00012 0.00007 -0.00001 -0.00008 -0.00015 0.00012 0.00001 0.00014 0.00004 -0.00006 0.00002 -0.00010 -0.00001 -0.00008 -0.00010 0.00004 0.00003 0.00012 0.00007 0.00010 0.00005 -0.00010 0.00005 -0.00008 0.00007 -0.00011 -0.00005 -0.00013 -0.00007 0.00006 -0.00009 0.00014 -0.00001 0.00008 0.00006 -0.00001 -0.00002 -0.00006 -0.00004 -0.00005 -0.00002 0.00000 -0.00003 0.00002 -0.00001 3.51500 3.05746 3.05830 3.52923 1.89289 2.65949 2.64635 1.92300 2.55553 2.65642 2.77202 2.69155 2.68936 2.72101 2.66487 2.67464 2.65693 2.65201 2.65704 2.06659 2.66240 2.07058 2.06759 2.06777 2.66592 2.06889 2.66091 2.06707 2.69892 2.07006 2.06946 1.89029 1.89586 1.67109 2.10512 1.93046 1.92038 1.87642 1.88126 2.20617 2.19575 1.84318 1.94811 2.16735 2.16772 2.06122 2.13801 2.08394 1.82797 2.31754 2.13767 1.92425 2.26487 2.09407 2.06647 2.05592 2.16072 2.10681 2.06163 2.11475 2.10643 2.11497 2.06178 2.05445 2.10710 2.12153 2.05399 2.10421 2.12488 2.03400 2.13640 2.11278 2.05646 2.09944 2.12728 2.12446 2.08053 2.07819 2.11970 2.08712 2.07636 1.09874 -1.21647 3.08749 -1.54031 1.61408 0.41498 -2.71382 2.78409 -0.34471 0.00004 -3.14054 3.14108 0.00049 0.00006 -3.14125 -3.14098 0.00090 -0.00013 3.14046 0.00016 -3.14148 -3.13639 -0.00102 0.00634 -3.14148 -3.13983 -0.00103 0.00779 -3.13660 3.13973 0.00083 -0.00816 3.13612 -0.00014 3.14150 3.14120 -0.00034 3.14151 -0.00019 0.00025 -3.14145 -3.14144 -0.00007 0.00009 3.14147 -3.12667 -0.00039 0.00131 3.12759 3.12639 0.00009 -0.00167 -3.12797 -0.00436 -3.13051 3.14011 0.01396 0.00509 3.13120 -3.13912 -0.01301 0.00008 -3.14155 -3.14141 0.00015 0.00022 -3.14154 -3.14115 0.00027 -0.00032 3.14144 3.14130 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000013 0.009633 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.000913e-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 1 1 2 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 2 3 4 11 29 7 9 20 7 10 8 12 13 10 16 17 14 15 14 21 15 22 23 24 18 25 19 26 19 27 28 1.8599 1.6179 1.6184 1.868 1.0017 1.4073 1.4004 1.0176 1.3523 1.4057 1.4669 1.4243 1.4231 1.4399 1.4102 1.4154 1.406 1.4033 1.4061 1.0936 1.4089 1.0957 1.0941 1.0942 1.4107 1.0948 1.4081 1.0939 1.4282 1.0954 1.0951 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 7 7 9 7 5 5 6 7 7 12 5 5 10 6 6 9 1 1 14 8 8 14 8 8 15 11 11 12 11 11 13 9 9 18 10 10 19 16 16 19 17 17 18 1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 11 4 11 11 29 9 20 20 10 6 8 8 12 13 13 10 16 16 9 17 17 14 15 15 14 21 21 15 22 22 12 23 23 13 24 24 18 25 25 19 26 26 19 27 27 18 28 28 108.2831 108.6462 95.7461 120.6206 110.6174 110.0135 107.5136 107.7848 126.4124 125.8029 105.606 111.6214 124.1783 124.2003 118.0952 122.4981 119.4058 104.7367 132.7829 122.4804 110.2511 129.7685 119.9804 118.3956 117.7869 123.8131 120.7098 118.1208 121.1692 120.6877 121.1802 118.132 117.7039 120.736 121.5541 117.6782 120.5662 121.7497 116.5391 122.4036 121.0573 117.8268 120.2875 121.8857 121.7228 119.2084 119.0688 121.4505 119.5845 118.965 -DE/DX = 0.0|-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 3 4 11 2 2 3 3 4 4 9 9 20 20 7 7 20 20 10 10 7 7 5 5 6 6 7 7 13 13 7 7 12 12 5 5 16 16 5 5 10 10 6 6 9 9 1 1 15 15 1 1 14 14 8 8 21 21 8 8 22 22 9 9 25 25 10 10 26 26 16 16 27 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 2 2 2 11 11 11 11 11 11 7 7 7 7 9 9 9 9 7 7 10 10 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 29 29 29 14 15 14 15 14 15 6 8 6 8 10 16 10 16 5 8 9 17 12 13 12 13 14 21 14 21 15 22 15 22 6 17 6 17 18 25 18 25 19 26 19 26 12 23 12 23 13 24 13 24 11 23 11 23 11 24 11 24 19 27 19 27 18 28 18 28 17 28 17 62.8908 -69.7681 176.8424 -88.1113 92.6201 23.8963 -155.3723 159.6391 -19.6294 -0.001 -179.946 179.9612 0.0162 0.0092 -179.9725 -179.9533 0.065 -0.0079 179.937 0.0138 -179.9958 -179.6521 -0.0006 0.4098 -179.9387 -179.8967 -0.058 0.4406 -179.7207 179.8895 0.0483 -0.4633 179.6954 -0.0144 179.9942 179.9697 -0.0217 179.9987 -0.0122 0.0197 -179.9912 -179.9866 0.0017 0.0029 179.9912 -179.1521 -0.026 0.0691 179.1952 179.1345 0.0022 -0.0911 -179.2234 -0.2436 -179.3621 179.9227 0.8042 0.2879 179.4093 -179.8661 -0.7447 0.0001 -180.001 -179.9892 0.0097 0.0164 -179.9951 -179.9717 0.0168 -0.0185 179.9929 179.9826 -DE/DX = 0.0|-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 = 0.0|-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 0 264.21569999999986 AuxInfo=1/0/N:18,19,16,17,12,13,14,15,8,11,9,10,7,5,6,2,3,4,1/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:29SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s7;s5;s6s9;s1;s8;s8;s11s12;s11s13;s9;s10;s16;s17s18;s5;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.689578 0.000000 1.440011 2.466731 0.000000 1.435766 2.502192 2.502656 0.000000 6.860701 7.164532 7.719633 7.380120 0.000000 6.847045 7.440813 7.312864 7.603135 2.296901 0.000000 5.980121 6.468134 6.660515 6.644212 1.424640 1.348841 0.000000 4.511325 5.067229 5.232954 5.208319 2.539181 2.506054 1.469008 0.000000 8.141196 8.480959 8.900889 8.704441 1.404254 2.326197 2.266743 3.676727 0.000000 8.112294 8.608896 8.661716 8.802200 2.269980 1.405718 2.202983 3.634718 1.440319 0.000000 1.717388 2.604789 2.625882 2.607234 5.179549 5.158524 4.262858 2.794007 6.435104 6.401476 0.000000 4.000710 4.589987 4.378839 5.004382 3.736937 3.006086 2.476682 1.405184 4.695670 4.329186 2.420946 0.000000 4.000141 4.571865 5.033454 4.361469 3.034938 3.706618 2.500105 1.405560 4.362417 4.651428 2.422529 2.436146 0.000000 2.703459 3.409723 2.990809 3.856909 4.913023 4.381702 3.759403 2.423388 5.998193 5.711205 1.399479 1.395975 2.805130 0.000000 2.701073 3.383588 3.882707 2.978222 4.403854 4.886577 3.773916 2.422128 5.741416 5.957791 1.399395 2.802451 1.396115 2.426908 0.000000 9.431929 9.687867 10.251052 9.932869 2.573602 3.660100 3.660285 5.030859 1.408130 2.487592 7.743340 6.082305 5.574226 7.368525 6.956100 0.000000 9.401294 9.930912 9.852295 10.122673 3.607827 2.557744 3.590254 4.983080 2.468421 1.411225 7.705329 5.527169 6.037710 6.914799 7.327483 2.883790 0.000000 10.509775 10.830039 11.222824 11.070406 3.746691 4.175205 4.568963 6.020178 2.378124 2.789572 8.798938 6.929410 6.721529 8.281567 8.108676 1.383093 2.451031 0.000000 10.496950 10.938889 11.045920 11.155586 4.147344 3.749457 4.542456 6.001417 2.773172 2.391202 8.783224 6.696898 6.917031 8.087016 8.269240 2.453997 1.381894 1.422968 0.000000 6.761561 6.926900 7.764148 7.167590 1.002191 3.257076 2.181006 2.856379 2.154937 3.244640 5.163223 4.137230 2.925059 5.132675 4.219811 2.957541 4.535388 4.282885 4.917872 0.000000 4.871055 5.404735 5.010096 5.971467 4.007991 2.726264 2.680572 2.167268 4.688251 4.046589 3.416895 1.094779 3.425475 2.167720 3.897084 6.060279 5.065451 6.726422 6.308326 4.591822 0.000000 4.854025 5.365420 5.988334 4.976636 2.784064 3.986709 2.734925 2.173870 4.098860 4.656515 3.406045 3.426765 1.088768 3.893547 2.152984 5.142675 6.029703 6.362789 6.736828 2.450690 4.329164 0.000000 2.862627 3.511184 2.609394 4.186582 5.854197 5.059337 4.636256 3.417193 6.848038 6.417219 2.170828 2.160934 3.902282 1.097210 3.422604 8.226587 7.517557 9.056786 8.748222 6.132879 2.495142 4.990584 0.000000 2.856276 3.464657 4.210467 2.606889 5.081911 5.827215 4.658438 3.416343 6.445129 6.806780 2.169266 3.899465 2.160984 3.421608 1.097086 7.560806 8.186618 8.775061 9.048579 4.732809 4.994027 2.476998 4.329410 0.000000 9.667635 9.815592 10.601142 10.075328 2.918652 4.502898 4.229369 5.457556 2.177165 3.474329 8.029265 6.611634 5.774086 7.811829 7.119074 1.085102 3.968892 2.163715 3.446585 2.932285 6.722174 5.197318 8.727384 7.599066 0.000000 9.604889 10.222925 9.905294 10.391183 4.437537 2.866153 4.115741 5.371569 3.455586 2.168453 7.954990 5.683585 6.532198 7.036943 7.735801 3.972857 1.089123 3.451209 2.171077 5.411730 5.067758 6.655454 7.512463 8.652975 5.057952 0.000000 11.515497 11.788194 12.266571 12.040406 4.687265 5.265527 5.615152 7.050763 3.377796 3.879202 9.812084 7.991803 7.679818 9.334015 9.068955 2.144700 3.416804 1.090525 2.164171 5.095155 7.799756 7.244121 10.120530 9.682970 2.499867 4.327588 0.000000 11.494526 11.959696 11.985508 12.174513 5.236515 4.679319 5.577149 7.022339 3.862129 3.388399 9.786989 7.641354 7.972973 9.034105 9.315002 3.418696 2.144588 2.163762 1.089813 6.002912 7.170901 7.805149 9.640057 10.107257 4.320451 2.510805 2.455630 0.000000 2.289492 0.967346 2.623207 2.994661 8.089019 8.295207 7.368823 5.973718 9.389292 9.482140 3.475509 5.387215 5.532773 4.150604 4.335660 10.597425 10.781968 11.725648 11.809134 7.858295 6.118066 6.332436 4.041253 4.373003 10.728676 11.036529 12.685166 12.817451 0.000000 1.5497695 0.1208654 0.1158020 -14.00714 -9.99152 -9.96285 -9.96229 -9.95892 -9.95069 -9.94807 -9.94503 -9.94285 -9.93821 -9.92412 -9.91808 -9.91548 -9.91289 -7.95521 -5.97472 -5.97245 -5.97058 -1.12432 -0.99223 -0.95818 -0.95164 -0.83677 -0.82643 -0.79112 -0.76637 -0.72127 -0.69951 -0.69386 -0.65865 -0.59891 -0.59718 -0.58918 -0.56268 -0.55773 -0.54002 -0.51371 -0.48522 -0.47549 -0.46501 -0.45104 -0.43147 -0.41725 -0.41631 -0.41375 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4.359512 2.526648 2.490795 0.000000 2.362971 1.001657 3.009623 3.070215 8.476377 8.345720 7.583347 6.183375 9.713620 9.613432 3.664277 5.620147 5.672243 4.377480 4.441739 10.991617 10.841329 12.053910 11.987735 8.385555 6.382070 6.429906 4.278080 4.390692 11.255694 10.977589 13.056626 12.950419 0.000000 1.4195938 0.1177637 0.1120181 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= 206 206 206 206 206 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 49256 LenC2= 7861 LenP2D= 25465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.06D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 204 204 206 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1232.66353840289 -1232.86308670279 -0.199548299904 -1233.06897719407 -0.205890491280 -1231.78153765611 1.287439537968 -1233.11501286080 -1.333475204690 -1233.22160901096 -0.106596150160 -1233.25105929811 -0.029450287157 -1233.25532815279 -0.004268854681 -1233.25568341680 -0.000355264010 -1233.25569261495 -0.000009198152 -1233.25569578751 -0.000003172555 -1233.25553919016 0.000156597348 -1233.25553919961 -0.000000009446 -1233.25553931286 -0.000000113249 -1233.25553946033 -0.000000147470 -1233.25553946970 -0.000000009375 -1233.25553947004 -0.000000000337 -1233.25553947018 -0.000000000141 -1233.25553947016 0.000000000023 -1233.25553947 19 1.230148216175e+03 -5.762209223467e+03 1.864567720295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86040278e+00 -1.15502244e+00 -9.04743839e-01 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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.072826577 -0.023488379 -0.076854494 -0.022931990 -0.032198526 -0.050269994 0.068626992 0.184544098 0.008328503 0.068895878 -0.136397611 0.124677841 -0.006908580 0.026722103 0.009366788 0.004218544 0.002548690 -0.001625943 -0.006717267 -0.006903377 -0.001942016 -0.018899615 0.000109934 -0.000647549 0.002314564 0.000007394 0.001264491 0.008270184 -0.008619203 -0.002616271 -0.058555389 -0.001420415 0.000880823 0.000312705 0.009686361 0.000360646 0.002153705 -0.003427034 -0.000617867 0.005820301 0.014952367 -0.005874641 0.007646458 -0.015926611 0.004183093 0.017851570 -0.008477172 -0.002325486 0.016313550 0.010438836 0.002993853 -0.017617482 0.006572926 0.001405825 -0.017200910 -0.005849661 -0.001711170 0.006205201 -0.012655202 -0.004345972 -0.000561345 -0.001703854 0.000299559 -0.001810412 -0.003237059 0.001673707 0.000815577 -0.001739200 0.000377720 0.000902625 0.001740395 -0.000225056 -0.001665257 -0.006707579 -0.001697726 -0.000530098 0.003219627 0.000830601 -0.002673729 -0.002175350 -0.000528301 -0.003063061 0.002097151 0.000478333 0.021613858 0.008286355 -0.005839298 0.184544098 0.034174275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1233.33603206465 -1233.33611109437 -0.000079029725 -1233.33610989276 0.000001201609 -1233.33611142597 -0.000001533207 -1233.33614789405 -0.000036468085 -1233.33614585297 0.000002041079 -1233.33614828377 -0.000002430794 -1233.33614821062 0.000000073143 -1233.33614838458 -0.000000173955 -1233.33614838780 -0.000000003216 -1233.33614838807 -0.000000000279 -1233.33614838820 -0.000000000124 -1233.33614838824 -0.000000000038 -1233.33614839 13 1.228365961556e+03 -5.687255558735e+03 1.828583668144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 V V V V V V V V V V V V V V -88.325165 -18.806407 -18.788987 -18.788901 -14.075403 -14.008851 -9.994232 -9.979063 -9.965924 -9.962674 -9.954028 -9.951412 -9.950351 -9.945705 -9.939763 -9.929190 -9.923319 -9.919691 -9.918021 -7.915692 -5.935279 -5.934361 -5.932823 -1.007916 -0.957565 -0.921908 -0.904899 -0.829740 -0.826420 -0.786774 -0.749691 -0.720271 -0.693951 -0.689561 -0.655414 -0.597742 -0.595926 -0.589359 -0.557332 -0.552867 -0.518356 -0.500297 -0.483745 -0.476066 -0.463013 -0.443406 -0.431783 -0.419960 -0.418303 -0.414261 -0.413150 -0.405977 -0.404771 -0.378184 -0.370060 -0.362247 -0.346135 -0.337963 -0.329634 -0.324807 -0.295939 -0.290360 -0.282024 -0.275817 -0.267522 -0.266218 -0.261782 -0.250625 -0.239319 -0.222648 -0.215886 -0.127166 -0.107935 -0.075719 -0.064019 -0.041724 -0.031125 -0.011409 0.006286 0.009097 0.023113 0.045853 0.081224 0.082034 0.085899 0.098532 0.107530 0.119402 0.129941 0.135675 0.136239 0.142437 0.153913 0.160329 0.172568 0.180742 0.194306 0.209461 0.214572 0.229312 0.236702 0.237767 0.247099 0.259384 0.266083 0.284919 0.287216 0.290446 0.302120 0.305384 0.318073 0.322916 0.329643 0.330250 0.335241 0.348428 0.352367 0.353494 0.358297 0.363140 0.369516 0.377000 0.383293 0.389986 0.390315 0.395352 0.401521 0.406035 0.415711 0.421015 0.433915 0.436347 0.459854 0.464922 0.472210 0.483955 0.487987 0.514476 0.517228 0.534575 0.572597 0.576362 0.583025 0.586966 0.590675 0.595394 0.597288 0.609066 0.615330 0.627936 0.639613 0.641234 0.655368 0.682159 0.687408 0.696231 0.705864 0.725142 0.753470 0.772443 0.785300 0.797919 0.800416 0.806350 0.823555 0.848658 0.864907 0.892486 0.901398 0.915091 0.930963 0.945635 0.954161 0.982792 0.994781 1.011331 1.022682 1.042736 1.064983 1.085293 1.117753 1.136403 1.152844 1.185582 1.215670 1.222139 1.264115 1.291242 1.347090 1.390734 1.425919 1.439872 1.452468 1.543067 1.584552 5.002872 5.043168 5.075916 7.309503 22.248149 22.375894 22.473580 22.526902 22.536716 22.559162 22.567167 22.622305 22.645381 22.668820 22.689970 22.749017 22.755431 31.473207 31.569972 41.349471 41.404239 41.443630 191.543108 121.098356 29.119348 29.118405 29.118380 22.044307 22.046163 15.954299 15.952918 15.953774 15.953825 15.954256 15.954449 15.954189 15.952960 15.953919 15.955346 15.956568 15.954814 15.956460 18.407941 17.470598 17.476548 17.477102 2.582509 1.790578 2.776366 2.869088 1.842899 1.769037 1.556156 1.747900 1.631229 1.818676 1.777430 2.240523 1.661624 1.803194 1.544362 1.618511 1.653403 1.318974 1.550660 1.992519 1.778614 1.736796 1.668313 1.319902 1.122083 1.570166 1.392188 2.106897 1.516743 1.342733 1.976619 1.046845 1.975620 1.373610 1.460762 1.402413 1.073322 1.414669 2.176458 1.892246 1.782563 1.450408 1.965891 2.166234 2.476943 1.922735 1.365179 1.375464 3.031172 2.151947 1.425699 2.420594 1.912480 1.668036 2.619542 2.421226 2.650417 1.560024 1.485459 1.265028 1.874829 1.263542 1.862779 1.412188 1.276637 1.502752 1.475166 1.381533 1.408887 1.655130 1.328201 1.542046 1.293279 1.485267 1.290027 1.384156 1.221114 1.565518 1.646625 1.515970 1.300799 1.500171 1.433973 1.795816 1.702977 1.348534 1.379936 1.371890 1.698700 1.807424 1.728997 1.652186 2.049274 1.606444 2.045681 1.979125 1.845700 1.691521 2.289944 1.857289 1.676451 1.573761 1.834253 2.104717 1.870473 2.078791 2.355078 2.072120 2.458376 1.552282 2.762189 1.590145 2.590367 1.935483 2.670012 2.509534 2.518084 2.051203 2.187221 2.982383 2.346224 2.463544 2.462800 2.303050 2.402250 2.486250 2.276799 2.413003 2.295771 2.493012 2.388838 2.856336 2.517877 2.237737 2.595809 2.384412 2.342600 2.652278 2.677010 2.908213 2.814002 2.469598 2.765398 2.885680 2.847438 2.985136 2.836274 2.886705 2.992483 2.942022 2.885113 2.905925 2.804178 3.034670 2.992842 2.971838 2.739604 2.689124 2.606399 3.093750 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6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22732 0.97822 1.00466 1.16267 0.54537 1.79845 1.79661 1.79480 0.20896 0.20762 0.21027 0.71767 0.71087 0.65805 0.51129 0.25715 0.47869 1.13266 0.85919 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0.74569 -0.00843 0.11266 0.21033 1.17438 0.81402 0.75390 0.55711 0.92679 0.93951 0.74967 0.00943 0.11603 0.20677 1.17433 0.81415 0.74558 0.54072 0.89765 0.93801 0.79619 0.02522 0.17988 0.25355 1.17438 0.81407 0.75283 0.55722 0.90803 0.94917 0.75718 0.01040 0.18127 0.23193 1.17443 0.81416 0.75641 0.52778 0.92932 0.91167 0.75586 0.09704 -0.00400 0.24591 1.17441 0.81417 0.75426 0.52576 0.93190 0.90786 0.76515 0.10567 -0.00370 0.25209 0.49121 0.19291 0.50729 0.19701 0.51698 0.27077 0.50663 0.20903 0.50654 0.20808 0.51385 0.24813 0.51233 0.23361 0.51516 0.25581 0.51511 0.25405 0.47373 0.14297 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 S O O O N N C C C C C C C C C C C C C H H H H H H H H H H 0.990271 -0.567712 -0.500806 -0.503395 -0.462846 -0.068282 0.079976 0.389902 0.280589 0.018255 -0.067344 -0.353430 -0.344920 -0.233533 -0.247617 -0.365296 -0.336474 -0.208577 -0.227564 0.315877 0.295704 0.212258 0.284335 0.285379 0.238022 0.254060 0.229029 0.230841 0.383300 0.00000 -1.96873765e+00 -1.24150812e+00 -4.49645374e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0040 -3.1556 -1.1429 6.0253 -124.9856 -108.3731 -124.5528 5.3316 -12.5110 -1.6883 -5.6818 10.9307 -5.2490 5.3316 -12.5110 -1.6883 -299.8358 -18.3153 14.2613 -84.8517 -2.7056 -91.4082 -21.7778 1.3728 1.4557 0.3379 -10263.9797 -771.4042 -284.1160 -24.1218 -644.2800 -20.5816 10.6630 16.6574 23.6923 -1988.3094 -1902.7510 -208.6215 -21.7979 -12.6675 -8.8830 0 -1233.3361484 9.127E-9 2.504E-5 -4.2242452,8.1267268,-3.9024816,3.96388,-9.301597,-1.2552446 C01 [X(C13H10N2O3S1)] -1.9687377 -1.2415081 -0.4496454 @ -0.000122895 -0.000000510 0.000055968 0.000004207 -0.000044382 -0.000061655 0.000005900 0.000015712 0.000019413 0.000019214 0.000003180 -0.000007559 -0.000011865 0.000001910 -0.000029957 0.000012854 0.000005645 0.000000681 0.000025823 -0.000013737 0.000006297 -0.000006202 0.000015883 -0.000012414 -0.000016178 -0.000010936 0.000010276 -0.000040333 -0.000000942 0.000013128 0.000126343 0.000018112 -0.000003883 0.000005885 -0.000010243 0.000001502 0.000027879 -0.000008715 0.000006676 -0.000025994 -0.000004276 0.000006487 -0.000038495 0.000004776 -0.000013722 0.000024289 -0.000001806 -0.000012688 0.000027664 0.000003271 -0.000003624 -0.000013477 0.000029863 0.000000298 -0.000015744 -0.000028074 0.000002914 0.000004947 0.000014266 0.000024558 0.000003068 0.000002327 -0.000000273 0.000000877 0.000002151 -0.000001825 0.000002372 -0.000000027 -0.000001691 0.000001352 -0.000001040 0.000000619 -0.000006561 0.000004842 0.000002460 -0.000003032 -0.000003443 -0.000000810 0.000003165 -0.000004610 0.000002534 0.000003367 0.000002183 0.000000720 0.000001574 0.000008619 -0.000004429 264.21569999999986 AuxInfo=1/0/N:18,19,16,17,12,13,14,15,8,11,9,10,7,5,6,2,3,4,1/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:29SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s7;s5;s6s9;s1;s8;s8;s11s12;s11s13;s9;s10;s16;s17s18;s5;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000266110 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H10N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.21569999999986 0 1 AuxInfo=1/0/N:18,19,16,17,12,13,14,15,8,11,9,10,7,5,6,2,3,4,1/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:29SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s7;s5;s6s9;s1;s8;s8;s11s12;s11s13;s9;s10;s16;s17s18;s5;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6333.inp" -scrdir="/scratch/" chk=000266110-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 000266110 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000143 0.000031 0.056308 0.016294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.706585e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1396.9698135479 218 508 218 71 71 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 29 29 29 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 0 264.21569999999986 AuxInfo=1/0/N:18,19,16,17,12,13,14,15,8,11,9,10,7,5,6,2,3,4,1/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:29SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s7;s5;s6s9;s1;s8;s8;s11s12;s11s13;s9;s10;s16;s17s18;s5;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.859859 0.000000 1.617913 2.822178 0.000000 1.618350 2.828923 2.811408 0.000000 7.037034 7.480345 7.938582 7.524996 0.000000 6.944145 7.365290 7.437525 7.857246 2.282956 0.000000 6.121226 6.586402 6.848587 6.849862 1.407343 1.352314 0.000000 4.655086 5.194173 5.439681 5.419805 2.540050 2.492099 1.466894 0.000000 8.306120 8.712394 9.098167 8.877736 1.400381 2.334614 2.268397 3.682155 0.000000 8.226549 8.621037 8.797696 9.028478 2.249496 1.405678 2.197147 3.621871 1.439899 0.000000 1.868007 2.764816 2.869762 2.859678 5.200378 5.113170 4.253347 2.787161 6.445859 6.369380 0.000000 4.126922 4.677409 4.554208 5.241794 3.799316 2.901076 2.479586 1.424318 4.727612 4.270519 2.406622 0.000000 4.121676 4.710686 5.241373 4.515934 3.022315 3.785014 2.533819 1.423123 4.386796 4.711169 2.406513 2.458540 0.000000 2.822074 3.495282 3.169757 4.113325 4.994846 4.307133 3.780434 2.459921 6.048745 5.672098 1.405954 1.406068 2.841307 0.000000 2.811226 3.537152 4.100307 3.124044 4.430332 4.952849 3.818816 2.461091 5.786709 6.015957 1.403345 2.841675 1.408928 2.478310 0.000000 9.608607 9.993008 10.458395 10.077206 2.575350 3.673495 3.662571 5.037848 1.410203 2.498566 7.763435 6.132893 5.584167 7.439359 6.992855 0.000000 9.498032 9.860012 9.955280 10.372192 3.595130 2.554332 3.587313 4.969368 2.472525 1.415375 7.661536 5.437367 6.115286 6.840339 7.397376 2.904688 0.000000 10.689880 11.052574 11.420542 11.272194 3.767454 4.201750 4.591567 6.044272 2.399287 2.814167 8.824893 6.960424 6.780804 8.331796 8.183796 1.410723 2.474090 0.000000 10.642202 10.994653 11.198277 11.403997 4.159449 3.773702 4.563817 6.017664 2.792187 2.417969 8.782102 6.671387 7.003686 8.076599 8.357959 2.479688 1.408072 1.428237 0.000000 6.960068 7.409817 8.017185 7.241253 1.017616 3.257102 2.171719 2.862776 2.159610 3.240023 5.206651 4.258712 2.838465 5.274797 4.205157 2.960960 4.539010 4.311902 4.942230 0.000000 5.004514 5.477389 5.180496 6.226994 4.058319 2.517699 2.651142 2.166321 4.693942 3.918461 3.413052 1.093593 3.438096 2.182810 3.934846 6.093918 4.885367 6.718861 6.215687 4.725229 0.000000 4.965544 5.497653 6.195613 5.086141 2.732963 4.144204 2.794646 2.200104 4.129113 4.782072 3.394533 3.461117 1.095703 3.936850 2.154398 5.137362 6.193316 6.444295 6.886826 2.198857 4.353139 0.000000 2.938765 3.545024 2.734781 4.432502 5.957486 4.969057 4.665663 3.460442 6.913488 6.370388 2.178571 2.187285 3.935098 1.094115 3.460879 8.319791 7.419833 9.115641 8.726348 6.312386 2.544666 5.030473 0.000000 2.918418 3.615181 4.397384 2.658859 5.115609 5.932798 4.721395 3.462731 6.509507 6.903162 2.174501 3.935503 2.192001 3.460172 1.094215 7.611515 8.306309 8.878868 9.181056 4.697409 5.028827 2.501630 4.348947 0.000000 9.885908 10.269848 10.856820 10.193200 2.949877 4.534561 4.252045 5.489439 2.200454 3.499858 8.088709 6.719898 5.775462 7.944428 7.159295 1.094816 3.999455 2.186857 3.473926 2.959100 6.828851 5.136786 8.894728 7.637506 0.000000 9.676925 10.022444 9.972851 10.680346 4.430390 2.869464 4.121294 5.360529 3.467216 2.182076 7.896983 5.551851 6.634991 6.916331 7.821613 3.998522 1.093855 3.474088 2.192341 5.421044 4.813351 6.867061 7.346989 8.798533 5.093302 0.000000 11.703832 12.056122 12.472977 12.225364 4.708987 5.296624 5.638623 7.076603 3.398669 3.909244 9.844501 8.036612 7.730494 9.398826 9.139034 2.167560 3.453052 1.095426 2.181765 5.121953 7.813301 7.304551 10.199332 9.777917 2.510156 4.364855 0.000000 11.628292 11.963871 12.116915 12.437205 5.253130 4.701310 5.599449 7.037290 3.886912 3.415694 9.777983 7.597466 8.069974 9.002388 9.410320 3.456767 2.168992 2.180372 1.095113 6.034024 7.049983 7.978105 9.587576 10.253490 4.359512 2.526648 2.490796 0.000000 2.362970 1.001657 3.009623 3.070214 8.476378 8.345720 7.583347 6.183375 9.713621 9.613432 3.664277 5.620147 5.672243 4.377480 4.441739 10.991617 10.841329 12.053911 11.987735 8.385555 6.382070 6.429907 4.278080 4.390692 11.255695 10.977588 13.056626 12.950419 0.000000 C13H10N2O3S 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 0 264.21569999999986 AuxInfo=1/0/N:18,19,16,17,12,13,14,15,8,11,9,10,7,5,6,2,3,4,1/E:(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:29SOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s7;s5;s6s9;s1;s8;s8;s11s12;s11s13;s9;s10;s16;s17s18;s5;s12;s13;s14;s15;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4195941 0.1177637 0.1120181 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= 9591 NPrTT= 49256 LenC2= 7861 LenP2D= 25465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.06D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 204 204 204 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1232.69502712862 -1232.87086992823 -0.175842799605 -1232.56417225739 0.306697670836 -1232.40262775734 0.161544500051 -1232.40265827284 -0.000030515497 -1230.70482887934 1.697829393499 -1231.15510044822 -0.450271568879 -1229.66485788062 1.490242567594 -1233.14166291279 -3.476805032169 -1233.28687910717 -0.145216194378 -1233.30432580378 -0.017446696605 -1233.32364129726 -0.019315493482 -1233.33480175205 -0.011160454795 -1233.33591829276 -0.001116540702 -1233.33605143262 -0.000133139860 -1233.33608603062 -0.000034598004 -1233.33613273804 -0.000046707425 -1233.33614065761 -0.000007919568 -1233.33614395899 -0.000003301374 -1233.33614404040 -0.000000081416 -1233.33614405740 -0.000000016993 -1233.33614405932 -0.000000001922 -1233.33614405947 -0.000000000148 -1233.33614405948 -0.000000000010 -1233.33614406 24 1.228365982275e+03 -5.687255713909e+03 1.828583774027e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184739. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.16D-14 1.11D-09 XBig12= 1.18D+03 1.96D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.16D-14 1.11D-09 XBig12= 3.07D+02 4.56D+00. 87 vectors produced by pass 2 Test12= 1.16D-14 1.11D-09 XBig12= 1.13D+00 2.11D-01. 87 vectors produced by pass 3 Test12= 1.16D-14 1.11D-09 XBig12= 1.44D-03 7.35D-03. 80 vectors produced by pass 4 Test12= 1.16D-14 1.11D-09 XBig12= 6.07D-07 8.02D-05. 20 vectors produced by pass 5 Test12= 1.16D-14 1.11D-09 XBig12= 4.53D-11 5.54D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.11D-09 XBig12= 7.53D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 451 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.589 2.277 176.716 -1.633 0.167 90.550 692.816 15.437 470.325 -20.167 1.894 185.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1866.200S Sun Mar 4 10:38:30 2018 -88.32516 -18.80641 -18.78898 -18.78890 -14.07540 -14.00885 -9.99423 -9.97906 -9.96592 -9.96268 -9.95403 -9.95141 -9.95035 -9.94570 -9.93976 -9.92919 -9.92332 -9.91969 -9.91802 -7.91569 -5.93528 -5.93436 -5.93282 -1.00792 -0.95757 -0.92191 -0.90490 -0.82974 -0.82642 -0.78677 -0.74969 -0.72027 -0.69395 -0.68956 -0.65541 -0.59774 -0.59593 -0.58936 -0.55733 -0.55287 -0.51836 -0.50030 -0.48375 -0.47607 -0.46301 -0.44341 -0.43178 -0.41996 -0.41830 -0.41426 -0.41315 -0.40598 -0.40477 -0.37818 -0.37006 -0.36225 -0.34613 -0.33796 -0.32963 -0.32480 -0.29594 -0.29036 -0.28202 -0.27582 -0.26752 -0.26622 -0.26178 -0.25063 -0.23932 -0.22265 -0.21589 -0.12717 -0.10793 -0.07572 -0.06402 -0.04172 -0.03113 -0.01141 0.00629 0.00910 0.02311 0.04585 0.08123 0.08204 0.08590 0.09853 0.10753 0.11940 0.12994 0.13567 0.13624 0.14244 0.15391 0.16033 0.17257 0.18074 0.19431 0.20946 0.21457 0.22931 0.23671 0.23778 0.24709 0.25942 0.26608 0.28494 0.28722 0.29044 0.30213 0.30538 0.31805 0.32290 0.32965 0.33026 0.33523 0.34843 0.35237 0.35350 0.35830 0.36314 0.36952 0.37699 0.38329 0.38998 0.39031 0.39535 0.40152 0.40603 0.41572 0.42102 0.43391 0.43634 0.45986 0.46492 0.47220 0.48395 0.48798 0.51448 0.51723 0.53458 0.57258 0.57637 0.58302 0.58697 0.59068 0.59540 0.59729 0.60906 0.61533 0.62793 0.63961 0.64125 0.65536 0.68216 0.68741 0.69622 0.70586 0.72514 0.75346 0.77245 0.78529 0.79792 0.80042 0.80636 0.82355 0.84866 0.86491 0.89248 0.90140 0.91510 0.93096 0.94565 0.95417 0.98281 0.99478 1.01135 1.02267 1.04275 1.06499 1.08529 1.11775 1.13641 1.15288 1.18557 1.21568 1.22215 1.26411 1.29124 1.34709 1.39073 1.42591 1.43987 1.45246 1.54307 1.58455 5.00287 5.04317 5.07592 7.30951 22.24815 22.37590 22.47358 22.52691 22.53671 22.55916 22.56717 22.62231 22.64538 22.66882 22.68997 22.74902 22.75543 31.47320 31.56997 41.34947 41.40424 41.44363 191.54311 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 S O O O N N C C C C C C C C C C C C C H H H H H H H H H H 0.990263 -0.567710 -0.500810 -0.503393 -0.462872 -0.068278 0.079993 0.389820 0.280570 0.018240 -0.067273 -0.353414 -0.344876 -0.233486 -0.247709 -0.365312 -0.336458 -0.208551 -0.227570 0.315877 0.295707 0.212260 0.284327 0.285399 0.238026 0.254058 0.229025 0.230849 0.383300 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 17 18 19 S O O O N N C C C C C C C C C C C C C 0.990263 -0.184410 -0.500810 -0.503393 -0.146995 -0.068278 0.079993 0.389820 0.280570 0.018240 -0.067273 -0.057707 -0.132616 0.050841 0.037690 -0.127286 -0.082400 0.020474 0.003279 0.00000 -1.97625293e+00 1.18601613e+00 5.54310634e-01 4.00588993e+02 2.27725842e+00 1.76715525e+02 -1.63290344e+00 1.66686421e-01 9.05498936e+01 -6.8003 -5.1351 -2.9524 -0.0016 -0.0006 0.0011 20.5523 33.8480 45.0659 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 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 20.3985 33.8427 45.0249 67.4271 92.0645 142.8808 158.8661 173.2051 176.1758 251.6519 256.9920 270.9079 311.7178 315.4786 336.0103 375.0910 379.5096 405.5818 435.9639 449.0638 512.3150 523.8720 553.9934 572.5623 573.8120 593.1611 609.3332 621.7813 686.9086 698.1598 743.4249 757.4987 769.7869 798.2738 830.8158 833.7141 860.3639 868.1473 883.8488 925.2509 941.9899 964.6042 967.4226 981.7754 989.5219 1003.9654 1005.0308 1043.8740 1054.9699 1068.2461 1113.9112 1119.0843 1161.6477 1187.3196 1220.6695 1244.0576 1262.0988 1298.7213 1310.5543 1332.5767 1388.8790 1406.1332 1413.3347 1430.0943 1456.8745 1479.5064 1528.2948 1586.0762 1589.4352 1602.8648 1631.8364 3134.5497 3136.1514 3147.0770 3160.6867 3161.3870 3167.6267 3175.4358 3179.1990 3479.9067 3604.3790 5.8647 7.0610 3.8869 6.9639 7.0806 8.4743 6.4150 1.4749 10.3076 4.2271 6.5195 3.2606 7.4714 6.5761 8.6689 6.3653 6.1160 2.8015 3.1256 9.2565 4.1193 5.0148 7.0059 2.5083 7.1669 1.4411 6.8335 6.8631 5.5465 6.6054 2.9233 1.4542 3.3352 5.0050 1.5391 8.1426 1.4977 1.4817 6.4760 7.6842 1.3792 2.0325 3.4748 1.3123 5.2988 1.3706 2.1115 1.3632 2.2773 2.4131 1.5467 1.4123 1.1428 1.1448 2.6587 1.6685 2.7333 1.3327 2.8432 2.7251 7.2697 3.3345 3.1994 3.0810 2.6092 3.2626 4.9282 7.3222 6.6599 6.3399 7.3621 1.0858 1.0889 1.0906 1.0894 1.0959 1.0958 1.0993 1.0972 1.0661 1.0809 0.0014 0.0048 0.0046 0.0187 0.0354 0.1019 0.0954 0.0261 0.1885 0.1577 0.2537 0.1410 0.4277 0.3856 0.5767 0.5276 0.5190 0.2715 0.3500 1.0998 0.6370 0.8109 1.2668 0.4845 1.3903 0.2987 1.4949 1.5633 1.5419 1.8970 0.9519 0.4916 1.1644 1.8791 0.6260 3.3346 0.6532 0.6580 2.9807 3.8758 0.7211 1.1142 1.9161 0.7453 3.0569 0.8140 1.2566 0.8752 1.4933 1.6225 1.1307 1.0420 0.9086 0.9509 2.3341 1.5214 2.5652 1.3244 2.8772 2.8512 8.2622 3.8845 3.7654 3.7125 3.2629 4.2077 6.7819 10.8528 9.9129 9.5967 11.5505 6.2857 6.3102 6.3639 6.4119 6.4534 6.4780 6.5308 6.5338 7.6064 8.2737 2.7917 0.2789 1.6712 1.2382 0.7650 3.6831 7.2295 51.2806 1.7753 4.9527 9.1948 61.9298 18.8283 11.2373 30.7326 3.7707 6.0214 0.5046 9.8740 64.9637 36.8583 5.5290 118.6610 11.6744 77.4734 98.0185 2.4875 0.9770 1.6425 17.8675 0.0156 125.0089 11.0990 4.4175 42.2250 85.0261 0.3906 39.5540 1.6553 3.7349 4.1633 36.0721 59.3448 0.0230 0.4487 0.8495 4.0106 43.6054 111.5351 4.5591 12.6874 2.1579 3.2319 3.3528 5.0517 34.9769 13.1652 5.8044 17.3791 48.8470 4.4780 38.4640 5.5958 15.6170 28.9857 1.5391 0.5109 2.1822 0.4721 107.1599 0.8643 0.2662 15.5093 8.9509 2.2609 22.4994 5.1706 25.8006 0.5364 46.3661 32.0219 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.01 -0.02 0.26 0.02 0.00 -0.11 0.20 0.01 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