Gaussian 09 GINC-KIMIK2064 CBGUSER 000201242 EM64L-G09RevD.01 4-Nov-2017 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 254.2422999999999 0 1 AuxInfo=1/0/N:16,17,19,18,12,13,15,14,11,6,7,5,10,8,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:28SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s4;s4;;s1s7;s2s5s7;s3s6;s3s5;s6;s7;s8;s10;s12;s13;s14s17;s15s16;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32598.inp" -scrdir="/scratch/" chk=000201242.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 000201242 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 5 6 6 7 7 7 8 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 4 8 9 10 11 5 6 9 11 10 12 8 9 13 14 15 20 16 21 17 22 18 23 19 24 19 25 18 26 27 28 1.7426 1.749 1.2184 1.397 1.3221 1.3752 1.4325 1.4826 1.4471 1.4276 1.4275 1.3945 1.4892 1.4117 1.4018 1.4299 1.1046 1.3748 1.0914 1.3918 1.0964 1.3945 1.0908 1.3728 1.0924 1.4242 1.0898 1.4036 1.0897 1.0909 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 10 1 1 5 4 4 9 4 4 10 8 8 9 1 1 7 2 2 5 3 3 6 3 3 5 6 6 16 7 7 17 8 8 18 10 10 19 12 12 19 13 13 18 14 14 17 15 15 16 1 3 4 4 4 5 5 5 6 6 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 8 11 5 6 6 9 11 11 10 12 12 9 13 13 7 14 14 5 7 7 6 15 15 5 20 20 16 21 21 17 22 22 18 23 23 19 24 24 19 25 25 18 26 26 17 27 27 16 28 28 105.4765 118.7066 122.6325 116.3732 120.9943 125.6072 117.8559 116.5369 116.9959 124.459 118.5451 124.0467 118.4665 117.4868 122.9827 115.3751 121.6422 120.298 120.4475 119.2545 122.0242 117.931 120.0448 123.423 118.2293 118.3476 120.3627 119.9928 119.6445 120.5307 118.5543 120.915 119.0561 120.9667 119.9772 119.706 118.2101 122.0839 120.7851 120.5616 118.6533 120.0038 120.1251 119.8711 120.3007 119.9013 119.7981 120.5562 120.6623 118.7815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 4 4 11 11 10 10 1 1 6 6 1 1 5 5 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 9 9 13 13 8 8 13 13 8 8 9 9 1 1 7 7 3 3 6 6 6 6 21 21 7 7 22 22 8 8 23 23 10 10 24 24 12 12 25 25 13 13 26 26 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 8 8 10 10 11 11 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 18 5 6 7 14 6 15 5 20 9 11 9 11 10 12 10 12 2 7 2 7 3 20 3 20 3 15 3 15 16 21 16 21 1 14 1 14 2 5 2 5 17 22 17 22 18 23 18 23 19 24 19 24 19 25 19 25 18 26 18 26 17 27 17 27 16 28 16 28 15 28 15 28 14 27 14 27 0.0023 179.9875 0.0028 -179.9842 0.0068 -179.9952 0.0065 -179.9798 -0.0248 179.9732 179.9906 -0.0114 -179.9621 0.0412 0.0234 -179.9733 -179.9622 0.0414 0.0398 -179.9566 -0.0043 179.982 179.9939 -0.0198 -0.0213 179.9808 179.9756 -0.0223 -179.9856 0.0225 0.0178 -179.9742 0.0138 179.9999 -179.9872 -0.001 179.9685 -0.0351 -0.0306 179.9658 0.0091 -179.9963 -179.9918 0.0028 179.9776 -0.0185 -0.0095 179.9943 -179.9869 0.0137 0.0111 -179.9883 -0.002 -179.9992 179.9901 -0.0072 -0.0065 179.9891 179.999 -0.0054 0.0121 -179.9865 -179.9917 0.0097 0.0051 -179.9945 -179.9955 0.0049 -0.0098 179.9897 179.9875 -0.013 -0.0043 179.9944 -179.9999 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 168 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 8248 LenP2D= 27146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.15D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00952 0.01002 0.01554 0.01587 0.01661 0.01697 0.01723 0.01769 0.01792 0.01808 0.01900 0.01933 0.01950 0.01953 0.02053 0.02072 0.02080 0.02093 0.02100 0.02111 0.02119 0.02142 0.02154 0.02169 0.02262 0.14849 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16022 0.16070 0.19681 0.22001 0.22019 0.22696 0.22725 0.23390 0.24574 0.24672 0.25000 0.25000 0.25005 0.25160 0.25597 0.26980 0.30541 0.33131 0.33274 0.34055 0.34092 0.34537 0.34673 0.34709 0.34718 0.34729 0.34836 0.34856 0.36235 0.38653 0.39174 0.39890 0.40655 0.40998 0.41258 0.41871 0.44116 0.45069 0.45621 0.45873 0.46988 0.48292 0.48524 0.49902 0.59853 0.82758 RFO step: Lambda=-3.13263950D-06. 1 2 0.00084345 0.00000070 0.00000043 0.00000021 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 D74 D75 D76 3.42485 3.43993 2.41063 2.64039 2.52512 2.66024 2.73367 2.81631 2.73364 2.73625 2.70431 2.68379 2.82327 2.69254 2.67950 2.69818 2.06917 2.64254 2.07094 2.65100 2.06885 2.65825 2.07049 2.64257 2.06750 2.69960 2.06959 2.68279 2.06856 2.06966 2.06961 1.79049 2.04494 2.15216 2.04011 2.09091 2.19775 2.05021 2.03522 2.04765 2.16322 2.07231 2.17219 2.06117 2.04983 2.16187 2.01102 2.11030 2.09700 2.09428 2.09191 2.14510 2.05329 2.08479 2.18754 2.05576 2.03988 2.10630 2.09173 2.08515 2.11855 2.03726 2.12737 2.09129 2.09412 2.09778 2.10507 2.04535 2.13276 2.10209 2.09172 2.08938 2.08814 2.09860 2.09644 2.09693 2.08606 2.10020 2.09581 2.09787 2.08950 0.00124 -3.14037 -0.00073 3.14082 -0.00044 3.14112 -0.00026 3.14153 -0.00072 3.14128 3.14090 -0.00029 3.14129 0.00006 -0.00032 -3.14155 -3.14141 -0.00060 -0.00022 3.14059 0.00062 -3.14117 -3.14060 0.00079 0.00072 -3.14083 -3.14122 0.00041 3.14080 -0.00069 -0.00042 3.14127 -0.00036 3.14128 3.14120 -0.00035 -3.14121 0.00116 0.00042 -3.14040 0.00020 -3.14144 -3.14143 0.00012 -3.14131 0.00015 0.00024 -3.14148 3.14152 -0.00011 -0.00011 3.14144 0.00013 -3.14141 -3.14156 0.00008 0.00007 -3.14155 -3.14148 0.00009 0.00003 3.14153 -3.14143 0.00007 -0.00019 3.14154 3.14145 -0.00002 0.00018 -3.14154 -3.14146 0.00000 -0.00019 3.14150 3.14143 -0.00007 -0.00013 -0.00012 0.00044 -0.00013 -0.00037 -0.00029 -0.00046 -0.00033 0.00019 0.00007 -0.00010 -0.00015 -0.00025 0.00014 -0.00020 -0.00008 0.00002 -0.00018 0.00002 -0.00015 -0.00001 0.00003 -0.00008 -0.00015 -0.00001 0.00006 -0.00005 -0.00004 -0.00001 -0.00003 -0.00001 0.00012 0.00017 -0.00009 -0.00018 0.00027 -0.00002 -0.00009 0.00012 -0.00014 0.00012 0.00002 -0.00002 -0.00014 0.00016 -0.00016 -0.00014 0.00030 -0.00022 0.00004 0.00018 -0.00005 0.00004 0.00002 -0.00015 0.00000 0.00015 -0.00004 0.00002 0.00002 -0.00008 0.00007 0.00001 -0.00020 0.00017 0.00003 -0.00008 0.00013 -0.00005 0.00001 -0.00004 0.00002 0.00012 -0.00007 -0.00004 0.00000 0.00003 -0.00004 0.00007 -0.00008 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00101 0.00101 0.00081 0.00000 0.00016 -0.00007 -0.00023 -0.00059 -0.00013 0.00019 -0.00011 -0.00030 -0.00081 0.00009 -0.00026 -0.00009 0.00007 0.00005 -0.00007 -0.00015 0.00005 -0.00002 -0.00004 -0.00001 0.00003 -0.00032 -0.00004 -0.00010 -0.00006 -0.00004 -0.00005 -0.00010 0.00005 -0.00029 -0.00002 0.00031 -0.00008 -0.00019 0.00028 -0.00011 0.00024 -0.00013 -0.00006 -0.00030 0.00036 -0.00020 -0.00019 0.00038 -0.00027 -0.00046 0.00073 -0.00011 0.00023 -0.00012 0.00005 0.00002 -0.00006 0.00018 0.00007 -0.00025 0.00007 -0.00037 0.00030 -0.00014 0.00009 0.00005 0.00015 0.00011 -0.00026 -0.00008 -0.00022 0.00030 0.00005 -0.00004 -0.00001 -0.00006 -0.00005 0.00011 0.00000 -0.00030 0.00030 0.00006 0.00003 -0.00005 -0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 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-0.00002 -0.00002 -0.00004 -0.00003 0.00001 0.00004 -0.00005 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00003 3.42503 3.44019 2.41160 2.64010 2.52458 2.65966 2.73236 2.81502 2.73413 2.73660 2.70400 2.68342 2.82217 2.69296 2.67896 2.69794 2.06924 2.64223 2.07101 2.65062 2.06885 2.65836 2.07026 2.64233 2.06746 2.69963 2.06945 2.68272 2.06851 2.06957 2.06958 1.79090 2.04568 2.15170 2.03933 2.09215 2.19756 2.04974 2.03588 2.04700 2.16378 2.07241 2.17209 2.06044 2.05065 2.16119 2.01026 2.11173 2.09596 2.09430 2.09292 2.14488 2.05348 2.08482 2.18692 2.05562 2.04065 2.10618 2.09185 2.08516 2.11821 2.03743 2.12754 2.09032 2.09504 2.09783 2.10478 2.04617 2.13223 2.10207 2.09138 2.08974 2.08873 2.09821 2.09624 2.09694 2.08624 2.10000 2.09611 2.09726 2.08982 0.00087 -3.14070 -0.00042 3.14120 -0.00040 3.14111 -0.00021 -3.14156 -0.00083 3.14128 3.14074 -0.00034 3.14136 0.00008 -0.00020 -3.14148 3.14035 0.00014 -0.00175 3.14121 0.00058 -3.14125 -3.14054 0.00081 0.00060 -3.14091 -3.14129 0.00039 3.14089 -0.00058 -0.00039 3.14132 -0.00013 3.14143 3.14131 -0.00031 -3.13985 0.00037 0.00189 -3.14107 0.00016 -3.14141 -3.14157 0.00004 -3.14141 0.00006 0.00020 -3.14151 3.14155 -0.00007 -0.00012 3.14144 0.00011 -3.14143 3.14159 0.00005 0.00008 -3.14151 -3.14153 0.00007 0.00005 3.14155 -3.14142 0.00007 -0.00016 3.14153 3.14147 -0.00003 0.00017 -3.14153 -3.14148 0.00002 -0.00019 3.14150 3.14140 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000458 0.000105 0.003147 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.005607e-06 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 3 4 4 5 5 6 6 7 7 7 8 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 4 8 9 10 11 5 6 9 11 10 12 8 9 13 14 15 20 16 21 17 22 18 23 19 24 19 25 18 26 27 28 1.8124 1.8203 1.2757 1.3972 1.3362 1.4077 1.4466 1.4903 1.4466 1.448 1.4311 1.4202 1.494 1.4248 1.4179 1.4278 1.095 1.3984 1.0959 1.4028 1.0948 1.4067 1.0957 1.3984 1.0941 1.4286 1.0952 1.4197 1.0946 1.0952 1.0952 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 10 1 1 5 4 4 9 4 4 10 8 8 9 1 1 7 2 2 5 3 3 6 3 3 5 6 6 16 7 7 17 8 8 18 10 10 19 12 12 19 13 13 18 14 14 17 15 15 16 1 3 4 4 4 5 5 5 6 6 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 8 11 5 6 6 9 11 11 10 12 12 9 13 13 7 14 14 5 7 7 6 15 15 5 20 20 16 21 21 17 22 22 18 23 23 19 24 24 19 25 25 18 26 26 17 27 27 16 28 28 102.5874 117.1665 123.3098 116.8896 119.8006 125.9219 117.4686 116.6096 117.3219 123.9436 118.7345 124.4572 118.0961 117.4467 123.8661 115.2228 120.911 120.1493 119.9932 119.8575 122.9054 117.645 119.4496 125.337 117.7865 116.8765 120.6818 119.8476 119.4706 121.384 116.7264 121.8896 119.822 119.9843 120.1937 120.6118 117.1899 122.1983 120.4409 119.8466 119.7125 119.6418 120.2411 120.1171 120.1451 119.5226 120.3323 120.0813 120.1991 119.7196 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 8 8 4 4 11 11 10 10 1 1 6 6 1 1 5 5 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 9 9 13 13 8 8 13 13 8 8 9 9 1 1 7 7 3 3 6 6 6 6 21 21 7 7 22 22 8 8 23 23 10 10 24 24 12 12 25 25 13 13 26 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 8 8 10 10 11 11 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 5 6 7 14 6 15 5 20 9 11 9 11 10 12 10 12 2 7 2 7 3 20 3 20 3 15 3 15 16 21 16 21 1 14 1 14 2 5 2 5 17 22 17 22 18 23 18 23 19 24 19 24 19 25 19 25 18 26 18 26 17 27 17 27 16 28 16 28 15 28 15 28 14 27 14 0.071 -179.9301 -0.0419 179.9558 -0.0251 179.9728 -0.0146 -180.0034 -0.041 179.9823 179.9602 -0.0166 179.9825 0.0036 -0.0186 -179.9975 180.0103 -0.0344 -0.0127 179.9426 0.0356 -179.9755 -179.9433 0.0455 0.0414 -179.9565 -179.9786 0.0235 179.9543 -0.0398 -0.0243 179.9815 -0.0206 179.9818 179.9774 -0.0202 -179.9781 0.0666 0.024 -179.9314 0.0112 -179.9911 -179.9907 0.007 -179.9839 0.0085 0.0139 -179.9937 179.9957 -0.0065 -0.0063 179.9915 0.0077 -179.9898 180.0018 0.0044 0.004 -179.9975 -179.9935 0.005 0.0018 179.9964 -179.9905 0.0041 -0.0107 179.9968 179.9917 -0.0009 0.0102 -179.9972 -179.9924 0.0002 -0.0107 179.9947 179.9908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.2422999999999 AuxInfo=1/0/N:16,17,19,18,12,13,15,14,11,6,7,5,10,8,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:28SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s4;s4;;s1s7;s2s5s7;s3s6;s3s5;s6;s7;s8;s10;s12;s13;s14s17;s15s16;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.407293 0.000000 4.561745 4.076206 0.000000 1.742615 3.620445 2.820150 0.000000 2.740881 2.346375 2.439213 1.375197 0.000000 2.703060 4.789101 2.470774 1.432496 2.443785 0.000000 2.767498 2.353998 4.996057 3.016513 2.563972 4.448807 0.000000 1.749001 3.633548 5.342141 2.778902 2.997667 4.112499 1.394483 0.000000 3.188914 1.218426 3.735930 2.542353 1.482629 3.844274 1.489213 2.547091 0.000000 4.022003 4.924612 1.396972 2.438594 2.790248 1.427616 5.238205 5.212237 4.266596 0.000000 4.061072 2.754564 1.322098 2.417650 1.447116 2.789504 3.858823 4.440517 2.491881 2.339600 0.000000 3.038697 6.108391 3.751170 2.530604 3.773999 1.427521 5.400058 4.732078 5.071237 2.454297 4.214084 0.000000 4.056042 2.765601 6.203260 4.424249 3.832966 5.855425 1.411713 2.411259 2.480189 6.584232 4.971922 6.803710 0.000000 2.669334 4.795420 6.727418 4.074488 4.399444 5.307334 2.441428 1.401785 3.830810 6.509427 5.841933 5.685682 2.803168 0.000000 5.177295 6.310145 2.422301 3.758519 4.219983 2.475258 6.649955 6.530675 5.694633 1.429921 3.629103 2.825732 8.007368 7.771436 0.000000 4.412048 7.217217 4.201800 3.769189 4.874068 2.431444 6.724779 6.104948 6.265823 2.805451 4.997575 1.374798 8.134459 7.049911 2.429134 0.000000 4.529978 4.157194 7.422350 5.330295 4.996951 6.746764 2.434379 2.783541 3.771480 7.648492 6.245452 7.500262 1.391777 2.426928 9.045529 8.868139 0.000000 3.979563 4.995333 7.646347 5.187292 5.223907 6.514450 2.810809 2.410092 4.298640 7.615140 6.610572 7.017444 2.420922 1.394539 8.940764 8.389203 1.403601 0.000000 5.322855 7.305179 3.678476 4.255569 5.056239 2.825309 7.268248 6.891501 6.531213 2.423775 4.761863 2.433644 8.670051 7.991291 1.372778 1.424184 9.567947 9.266195 0.000000 4.936825 2.399874 2.085584 3.408989 2.198252 3.894077 4.143389 5.004287 2.657727 3.340892 1.104612 5.318572 5.012516 6.377627 4.507175 6.070849 6.371178 6.954194 5.731492 0.000000 2.613529 6.393497 4.649456 2.793628 4.159144 2.187874 5.276650 4.361620 5.255134 3.447882 4.894663 1.091446 6.630315 5.094276 3.917028 2.136747 7.137647 6.473926 3.421471 5.986068 0.000000 4.927848 2.416496 6.316222 4.987641 4.124850 6.385459 2.162091 3.399066 2.647441 6.913282 5.014722 7.472423 1.096383 3.899457 8.341856 8.755084 2.169569 3.421729 9.143162 4.812083 7.424132 0.000000 2.788172 5.765659 7.225869 4.442670 5.045801 5.485855 3.430122 2.174456 4.718823 6.805250 6.487891 5.586079 3.893926 1.090768 7.954987 6.900630 3.414935 2.157449 7.987365 7.143281 4.821339 4.990225 0.000000 6.142392 6.687223 2.614799 4.609194 4.822148 3.451732 7.349820 7.383485 6.245852 2.171354 3.933300 3.917856 8.654991 8.675630 1.092397 3.434755 9.776991 9.785058 2.161232 4.610189 5.009239 8.874352 8.930294 0.000000 5.022450 8.206514 5.290946 4.669612 5.860578 3.425611 7.527930 6.763937 7.203884 3.894982 6.071094 2.145102 8.923944 7.561972 3.401099 1.089831 9.547363 8.938110 2.168996 7.151154 2.468806 9.615201 7.264601 4.319879 0.000000 5.619310 4.808394 8.350496 6.382883 5.955041 7.806927 3.422378 3.873248 4.635527 8.660459 7.127392 8.586871 2.155661 3.411774 10.069574 9.953225 1.089710 2.163589 10.631324 7.136348 8.225651 2.501975 4.310955 10.766373 10.637061 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1.04529 1.05800 0.82612 0.02244 0.12909 0.28332 1.17429 0.81360 0.73732 0.77076 0.92504 0.91460 0.79354 -0.01771 -0.00662 0.28102 1.17424 0.81374 0.74614 0.44768 0.92412 0.91484 0.80809 -0.08531 -0.34029 0.22319 1.17426 0.81376 0.75079 0.40154 0.90387 0.93320 0.80080 -0.19299 -0.14616 0.20129 1.17427 0.81374 0.75166 0.42581 0.92876 0.90776 0.80256 -0.13259 -0.28454 0.21464 1.17429 0.81372 0.74227 0.70304 0.86894 0.95548 0.81180 0.02377 -0.01527 0.27196 1.17444 0.81358 0.78252 0.35788 0.93532 0.88617 0.71837 0.01757 0.08432 0.17490 1.17437 0.81379 0.76427 0.41276 0.93863 0.86723 0.77734 -0.00472 0.13519 0.21452 1.17441 0.81397 0.76699 0.56016 0.88300 0.97414 0.72616 0.20114 0.20454 0.19471 1.17433 0.81398 0.75111 0.54670 0.94371 0.92683 0.76530 0.04822 0.12352 0.24069 1.17438 0.81398 0.75597 0.55177 0.91650 0.97113 0.72885 0.04050 0.17755 0.20991 1.17432 0.81403 0.75013 0.52828 0.91550 0.94205 0.78013 0.00019 0.17146 0.22508 1.17438 0.81397 0.75722 0.53520 0.91948 0.95543 0.74540 0.11711 0.06825 0.21987 1.17438 0.81407 0.75493 0.53467 0.92895 0.94064 0.75071 -0.00734 0.12197 0.23482 1.17437 0.81411 0.75399 0.52920 0.95117 0.91767 0.75755 0.15035 -0.04550 0.24081 1.17441 0.81410 0.75919 0.52440 0.93357 0.93751 0.74019 0.06591 0.04136 0.23046 1.17439 0.81410 0.75692 0.53512 0.94859 0.92354 0.74612 0.13543 -0.05382 0.23797 0.50585 0.20595 0.51684 0.23880 0.50834 0.20681 0.51550 0.22989 0.51159 0.21841 0.51776 0.24589 0.51733 0.24006 0.51690 0.24135 0.51718 0.24352 0.7677 -5.0333 0.0634 5.0919 -91.2745 -117.1635 -120.4393 0.3657 -0.3238 0.2499 18.3513 -7.5377 -10.8136 0.3657 -0.3238 0.2499 7.8178 -18.9476 21.2398 -1.0152 -38.1122 5.9123 -2.5541 19.1165 7.9527 0.4811 -4814.0302 -1606.9053 -135.9684 58.4958 12.2762 7.3798 10.7673 28.9367 7.5949 -1165.9544 -1104.0106 -308.9905 2.8356 7.8988 9.0642 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 0 254.2422999999999 AuxInfo=1/0/N:16,17,19,18,12,13,15,14,11,6,7,5,10,8,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:28SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s4;s4;;s1s7;s2s5s7;s3s6;s3s5;s6;s7;s8;s10;s12;s13;s14s17;s15s16;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.567411 0.000000 4.684324 4.118521 0.000000 1.812353 3.711450 2.873176 0.000000 2.840520 2.399597 2.472674 1.407740 0.000000 2.783657 4.866378 2.499403 1.446594 2.469515 0.000000 2.865633 2.401000 5.045573 3.063963 2.582653 4.509016 0.000000 1.820334 3.714177 5.426507 2.834815 3.041923 4.195668 1.420199 0.000000 3.291782 1.275653 3.768710 2.581569 1.490325 3.881814 1.494010 2.578761 0.000000 4.125099 4.974087 1.397233 2.472255 2.811565 1.447963 5.289200 5.297069 4.293675 0.000000 4.154033 2.785469 1.336234 2.439869 1.446580 2.794068 3.874200 4.483927 2.498986 2.332953 0.000000 3.095245 6.196938 3.778325 2.540162 3.804849 1.431059 5.476054 4.829300 5.117846 2.477271 4.221914 0.000000 4.160410 2.793005 6.254537 4.484594 3.860793 5.927193 1.424829 2.439894 2.494903 6.641163 4.993473 6.895024 0.000000 2.742984 4.869745 6.833549 4.154711 4.459619 5.425851 2.469095 1.417929 3.867578 6.626357 5.900338 5.831262 2.819913 0.000000 5.265604 6.354426 2.417072 3.783084 4.239287 2.483583 6.699772 6.614757 5.719623 1.427816 3.626060 2.837966 8.063183 7.892765 0.000000 4.490363 7.319512 4.237605 3.806482 4.926751 2.458785 6.821918 6.225641 6.332505 2.841506 5.024238 1.398370 8.245816 7.220373 2.449263 0.000000 4.641468 4.195793 7.499160 5.412934 5.046107 6.850125 2.465761 2.824778 3.802135 7.737082 6.286417 7.630058 1.402849 2.449492 9.135378 9.019677 0.000000 4.073247 5.058805 7.747058 5.275948 5.286097 6.635167 2.847049 2.443997 4.339141 7.728338 6.667879 7.167151 2.439966 1.406685 9.057924 8.563413 1.419671 0.000000 5.414774 7.389746 3.705897 4.297401 5.104844 2.852380 7.353464 7.005291 6.589169 2.455116 4.787050 2.453666 8.765271 8.149037 1.398386 1.428568 9.700544 9.424013 0.000000 5.011473 2.381506 2.085329 3.415648 2.173390 3.888859 4.124299 5.016049 2.633251 3.326467 1.094955 5.316845 4.997473 6.398074 4.500190 6.089642 6.371354 6.971221 5.751436 0.000000 2.640129 6.492704 4.682322 2.795385 4.190894 2.193166 5.359564 4.459676 5.306333 3.474472 4.905237 1.095896 6.732819 5.248424 3.933769 2.159700 7.281491 6.635843 3.443838 5.985540 0.000000 5.016048 2.389359 6.319764 5.016115 4.115363 6.416419 2.152153 3.415181 2.628950 6.922595 4.996872 7.523029 1.094791 3.914128 8.348498 8.822532 2.188437 3.446854 9.191095 4.760813 7.489979 0.000000 2.828626 5.846180 7.342109 4.519730 5.108688 5.612178 3.458526 2.182615 4.757262 6.935135 6.551517 5.745472 3.915567 1.095655 8.093056 7.087525 3.444078 2.174738 8.161744 7.169894 4.990572 5.009716 0.000000 6.230697 6.705803 2.589595 4.630665 4.830119 3.458131 7.383352 7.456116 6.255485 2.159458 3.920432 3.931543 8.690737 8.782864 1.094071 3.456893 9.845617 9.884544 2.186991 4.595060 5.027427 8.858145 9.056452 0.000000 5.076131 8.310590 5.332510 4.698727 5.911001 3.450161 7.622467 6.877340 7.268573 3.936656 6.099747 2.163151 9.034966 7.729551 3.436881 1.095182 9.700235 9.112526 2.188871 7.172401 2.482577 9.684597 7.450051 4.362020 0.000000 5.735666 4.834059 8.420550 6.467515 6.002729 7.910439 3.455967 3.919413 4.665763 8.744956 7.164416 8.719513 2.170944 3.440548 10.155132 10.106948 1.094635 2.184768 10.762762 7.131687 8.375528 2.532563 4.347917 10.827895 10.794394 0.000000 4.908696 6.127964 8.809265 6.262407 6.358355 7.577028 3.942250 3.434644 5.434249 8.730210 7.752081 7.990390 3.434529 2.167163 10.030040 9.374390 2.187556 1.095215 10.315979 8.066435 7.360292 4.360580 2.497411 10.889608 9.841609 2.522025 0.000000 6.471672 8.419234 4.582757 5.392573 6.171220 3.947504 8.447668 8.090305 7.659557 3.448930 5.754189 3.440045 9.858116 9.212305 2.166940 2.188954 10.794778 10.501565 1.095189 6.662909 4.339124 10.270138 9.183365 2.532334 2.514340 11.857787 11.379287 0.000000 0.8427204 0.2280842 0.1795018 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= 208 208 208 208 208 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 8214 LenP2D= 26953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.39D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1141.74371427855 -1140.96045944542 0.783254833136 -1141.73907909420 -0.778619648781 -1142.04627180056 -0.307192706365 -1142.05579414247 -0.009522341908 -1142.08226292109 -0.026468778623 -1142.08338045375 -0.001117532656 -1142.08376601294 -0.000385559195 -1142.08387080492 -0.000104791977 -1142.08388488370 -0.000014078780 -1142.08389106464 -0.000006180941 -1142.08390834443 -0.000017279788 -1142.08390774147 0.000000602961 -1142.08390862113 -0.000000879661 -1142.08390867830 -0.000000057170 -1142.08390873764 -0.000000059343 -1142.08390874073 -0.000000003085 -1142.08390874088 -0.000000000150 -1142.08390874093 -0.000000000055 -1142.08390874094 -0.000000000009 -1142.08390874 20 1.138319698746e+03 -5.475788757423e+03 1.795800388010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.02033242e-01 -1.98026445e+00 2.49582112e-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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.011489503 -0.041971601 0.000723034 0.022274003 0.077111467 -0.001268526 -0.016632878 0.005507877 0.000056353 -0.010298669 -0.003334770 0.000148252 0.003027199 0.024893050 -0.000406399 -0.005473113 -0.004428186 0.000119041 0.001663162 0.014245746 -0.000213204 0.005829652 -0.000161236 -0.000059792 -0.017314303 -0.063751294 0.001035684 -0.003011967 0.011592928 -0.000146048 0.009612379 0.001470444 -0.000075338 0.016135584 -0.000618237 -0.000139743 0.004326598 0.008979650 -0.000158222 0.005482068 -0.008266245 0.000057059 0.008875200 0.017533082 -0.000337076 -0.016045489 -0.004340567 0.000209042 0.009463535 0.006024957 -0.000172227 0.006311475 -0.009261031 0.000073861 -0.011048467 -0.015919463 0.000332445 -0.001432137 -0.006374731 0.000088771 0.001755705 -0.002120672 0.000000569 -0.002523451 -0.000876666 0.000038042 -0.001818340 -0.002646401 0.000051465 0.000943697 0.001684665 -0.000028009 -0.000449999 -0.003837272 0.000063116 0.003322807 0.001086060 -0.000042830 0.001676930 -0.002531205 0.000024631 -0.003161682 0.000309649 0.000026047 0.077111467 0.013865822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1142.09702770778 -1142.09703749344 -0.000009785663 -1142.09699908799 0.000038405449 -1142.09706560340 -0.000066515406 -1142.09707049291 -0.000004889515 -1142.09707061663 -0.000000123715 -1142.09707065045 -0.000000033816 -1142.09707065233 -0.000000001885 -1142.09707065252 -0.000000000192 -1142.09707065255 -0.000000000030 -1142.09707065258 -0.000000000028 -1142.09707065 11 1.137327465086e+03 -5.434837177705e+03 1.775930741934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 0.74106 1.22730 0.97866 1.00558 1.08749 0.87162 1.78999 1.79666 1.80870 0.21140 0.21080 0.20902 0.60066 0.68185 0.83343 0.33205 0.54191 0.86599 1.13254 0.85915 0.97439 0.87103 1.32068 1.06373 0.97981 0.44420 0.23403 0.36149 1.15980 0.83021 0.89027 0.77688 1.03017 1.05550 0.82555 0.01984 0.13423 0.28382 1.17442 0.81364 0.73451 0.80673 0.90703 0.88539 0.77616 -0.01437 0.00487 0.27722 1.17429 0.81378 0.74606 0.46615 0.91667 0.90383 0.80358 -0.09880 -0.35563 0.22967 1.17430 0.81379 0.75008 0.42558 0.89568 0.92699 0.79649 -0.20053 -0.16655 0.20594 1.17432 0.81379 0.75076 0.45536 0.92150 0.89612 0.79771 -0.14036 -0.29769 0.22070 1.17441 0.81375 0.73902 0.73687 0.84237 0.93454 0.79832 0.03718 -0.03061 0.26989 1.17453 0.81362 0.77967 0.41587 0.92421 0.86824 0.70425 0.01923 0.07373 0.18888 1.17439 0.81379 0.76476 0.41786 0.93570 0.86363 0.77510 -0.01332 0.13955 0.21700 1.17442 0.81396 0.76837 0.55554 0.88011 0.97631 0.72316 0.20131 0.20775 0.19754 1.17436 0.81400 0.75082 0.56362 0.93411 0.92318 0.76112 0.06001 0.12026 0.24446 1.17440 0.81399 0.75678 0.55801 0.90730 0.97154 0.72536 0.03493 0.17832 0.21171 1.17436 0.81405 0.75057 0.54097 0.90654 0.93822 0.77577 -0.00726 0.16893 0.23153 1.17440 0.81399 0.75698 0.54737 0.91672 0.94887 0.74199 0.10623 0.06767 0.22418 1.17441 0.81410 0.75506 0.54315 0.91926 0.93710 0.74704 0.00107 0.11662 0.23878 1.17440 0.81413 0.75387 0.54028 0.94641 0.91024 0.75345 0.14328 -0.03642 0.24281 1.17444 0.81412 0.75943 0.53469 0.92750 0.93088 0.73645 0.07231 0.03676 0.23363 1.17443 0.81412 0.75695 0.54688 0.94541 0.91389 0.74096 0.13343 -0.04086 0.24081 0.50912 0.19657 0.51485 0.24580 0.50783 0.20411 0.51334 0.23779 0.51082 0.22053 0.51500 0.25071 0.51456 0.24479 0.51451 0.24608 0.51475 0.24755 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 S O N C C C C C C C C C C C C C C C C H H H H H H H H H 0.205806 -0.241060 -0.006276 -0.365595 0.400383 0.378218 0.407794 -0.315732 0.037772 -0.088467 -0.498462 -0.345950 -0.332338 -0.293689 -0.298400 -0.246592 -0.242466 -0.220224 -0.226012 0.294311 0.239347 0.288055 0.248869 0.268650 0.234296 0.240654 0.239411 0.237698 0.00000 2.70085392e-01 -2.05692936e+00 2.81908404e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6865 -5.2282 0.0717 5.2736 -89.5745 -117.6704 -121.3777 -0.0708 -0.3277 0.2741 19.9664 -8.1295 -11.8369 -0.0708 -0.3277 0.2741 10.3470 -18.2930 21.5518 -1.8591 -38.4654 6.0947 -2.8307 20.8133 8.1139 0.5439 -4904.1936 -1655.5304 -138.1147 55.4592 12.1065 6.6817 11.1612 30.0663 7.5945 -1194.1794 -1140.6869 -318.1212 2.8084 8.3213 9.5903 0 -1142.0970707 6.536E-9 2.107E-4 14.8445099,-6.0440814,-8.8004285,-0.0526637,-0.2436399,0.2038108 C01 [X(C16H9N1O1S1)] 0.2700854 -2.0569294 0.0281908 @ 0.000020311 0.000193291 -0.000002054 0.000013088 0.000447820 -0.000030172 0.000422640 -0.000239132 -0.000000314 -0.000464492 0.000407050 -0.000011110 0.000419448 -0.000228132 -0.000016295 0.000480597 -0.000358562 0.000005162 -0.000487626 0.000157943 -0.000015170 0.000498830 0.000117938 -0.000007125 -0.000187949 -0.000971663 0.000073377 -0.000126842 0.000147574 -0.000003277 -0.000425370 0.000204250 0.000002980 -0.000159755 0.000059626 0.000000306 0.000312664 -0.000023293 -0.000003321 -0.000439419 -0.000235887 0.000007530 0.000013955 0.000040644 -0.000000507 0.000140695 -0.000035020 -0.000001450 -0.000218778 -0.000014650 0.000002638 0.000055909 0.000063217 -0.000001783 0.000105123 0.000121334 -0.000003730 -0.000054963 0.000048282 0.000001908 0.000010159 -0.000016921 0.000002726 0.000026591 -0.000011335 0.000000420 0.000078740 0.000060117 0.000000078 -0.000066388 -0.000060962 0.000001292 0.000045112 0.000031821 -0.000001451 -0.000016884 0.000005723 0.000000940 0.000001885 0.000041117 -0.000001015 0.000002718 0.000047807 -0.000000582 254.2422999999999 AuxInfo=1/0/N:16,17,19,18,12,13,15,14,11,6,7,5,10,8,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:28SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s4;s4;;s1s7;s2s5s7;s3s6;s3s5;s6;s7;s8;s10;s12;s13;s14s17;s15s16;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000201242 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C16H9NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.2422999999999 0 1 AuxInfo=1/0/N:16,17,19,18,12,13,15,14,11,6,7,5,10,8,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:28SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s4;s4;;s1s7;s2s5s7;s3s6;s3s5;s6;s7;s8;s10;s12;s13;s14s17;s15s16;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-574.inp" -scrdir="/scratch/" chk=000201242-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 000201242 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000973 0.000210 0.006039 0.002098 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.582160e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1379.4818516682 216 504 216 68 68 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 28 28 28 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 0 254.2422999999999 AuxInfo=1/0/N:16,17,19,18,12,13,15,14,11,6,7,5,10,8,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:28SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s4;s4;;s1s7;s2s5s7;s3s6;s3s5;s6;s7;s8;s10;s12;s13;s14s17;s15s16;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.567412 0.000000 4.684323 4.118521 0.000000 1.812354 3.711450 2.873175 0.000000 2.840520 2.399598 2.472674 1.407740 0.000000 2.783657 4.866379 2.499402 1.446595 2.469516 0.000000 2.865633 2.401000 5.045573 3.063963 2.582653 4.509017 0.000000 1.820335 3.714177 5.426507 2.834815 3.041922 4.195669 1.420199 0.000000 3.291782 1.275654 3.768711 2.581569 1.490324 3.881815 1.494009 2.578760 0.000000 4.125099 4.974087 1.397232 2.472255 2.811565 1.447963 5.289200 5.297069 4.293675 0.000000 4.154033 2.785469 1.336234 2.439869 1.446580 2.794068 3.874200 4.483926 2.498986 2.332953 0.000000 3.095245 6.196938 3.778325 2.540162 3.804850 1.431058 5.476054 4.829300 5.117846 2.477272 4.221914 0.000000 4.160411 2.793006 6.254537 4.484594 3.860793 5.927193 1.424828 2.439894 2.494903 6.641163 4.993473 6.895024 0.000000 2.742984 4.869745 6.833548 4.154710 4.459618 5.425851 2.469095 1.417928 3.867577 6.626356 5.900337 5.831262 2.819913 0.000000 5.265604 6.354427 2.417072 3.783085 4.239288 2.483583 6.699772 6.614758 5.719624 1.427817 3.626060 2.837967 8.063183 7.892765 0.000000 4.490362 7.319512 4.237604 3.806483 4.926751 2.458784 6.821918 6.225641 6.332505 2.841506 5.024238 1.398370 8.245817 7.220373 2.449262 0.000000 4.641468 4.195793 7.499160 5.412934 5.046107 6.850126 2.465761 2.824778 3.802134 7.737082 6.286417 7.630058 1.402849 2.449493 9.135378 9.019677 0.000000 4.073248 5.058806 7.747058 5.275948 5.286097 6.635168 2.847049 2.443997 4.339140 7.728338 6.667879 7.167150 2.439966 1.406686 9.057925 8.563414 1.419672 0.000000 5.414774 7.389747 3.705897 4.297402 5.104845 2.852380 7.353465 7.005291 6.589170 2.455117 4.787050 2.453667 8.765272 8.149037 1.398386 1.428568 9.700545 9.424014 0.000000 5.011473 2.381507 2.085329 3.415647 2.173390 3.888859 4.124299 5.016048 2.633252 3.326466 1.094955 5.316845 4.997474 6.398073 4.500190 6.089641 6.371355 6.971221 5.751436 0.000000 2.640129 6.492705 4.682322 2.795386 4.190895 2.193166 5.359564 4.459677 5.306333 3.474473 4.905238 1.095896 6.732820 5.248423 3.933769 2.159700 7.281491 6.635844 3.443838 5.985540 0.000000 5.016048 2.389359 6.319764 5.016115 4.115363 6.416420 2.152153 3.415181 2.628950 6.922595 4.996872 7.523029 1.094791 3.914128 8.348498 8.822533 2.188437 3.446854 9.191095 4.760813 7.489980 0.000000 2.828626 5.846180 7.342108 4.519730 5.108688 5.612178 3.458526 2.182615 4.757261 6.935135 6.551517 5.745472 3.915567 1.095655 8.093056 7.087526 3.444078 2.174737 8.161745 7.169894 4.990572 5.009715 0.000000 6.230697 6.705803 2.589595 4.630665 4.830119 3.458131 7.383352 7.456115 6.255485 2.159458 3.920432 3.931544 8.690737 8.782863 1.094071 3.456893 9.845617 9.884544 2.186991 4.595059 5.027427 8.858145 9.056452 0.000000 5.076130 8.310590 5.332510 4.698728 5.911001 3.450160 7.622467 6.877340 7.268573 3.936656 6.099747 2.163151 9.034966 7.729550 3.436880 1.095182 9.700235 9.112525 2.188871 7.172400 2.482577 9.684597 7.450051 4.362021 0.000000 5.735667 4.834059 8.420550 6.467515 6.002729 7.910439 3.455967 3.919413 4.665763 8.744956 7.164416 8.719513 2.170944 3.440548 10.155133 10.106948 1.094635 2.184768 10.762763 7.131687 8.375528 2.532563 4.347916 10.827895 10.794394 0.000000 4.908696 6.127965 8.809265 6.262407 6.358355 7.577028 3.942250 3.434645 5.434248 8.730210 7.752081 7.990390 3.434529 2.167164 10.030041 9.374390 2.187556 1.095215 10.315980 8.066435 7.360293 4.360580 2.497411 10.889608 9.841608 2.522025 0.000000 6.471672 8.419235 4.582757 5.392574 6.171221 3.947503 8.447669 8.090305 7.659558 3.448930 5.754189 3.440045 9.858116 9.212304 2.166939 2.188953 10.794779 10.501565 1.095189 6.662909 4.339124 10.270139 9.183366 2.532335 2.514340 11.857787 11.379287 0.000000 C16H9NOS 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 0 254.2422999999999 AuxInfo=1/0/N:16,17,19,18,12,13,15,14,11,6,7,5,10,8,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.1/rA:28SO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s4;s4;;s1s7;s2s5s7;s3s6;s3s5;s6;s7;s8;s10;s12;s13;s14s17;s15s16;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8427204 0.2280842 0.1795017 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= 9316 NPrTT= 48011 LenC2= 8214 LenP2D= 26953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.39D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1141.75607845398 -1140.86795629330 0.888122160677 -1141.73919134099 -0.871235047688 -1142.05214775441 -0.312956413424 -1142.06582573923 -0.013677984814 -1142.09406010262 -0.028234363391 -1142.09629352088 -0.002233418265 -1142.09677396835 -0.000480447463 -1142.09694872222 -0.000174753874 -1142.09697514414 -0.000026421917 -1142.09698232855 -0.000007184412 -1142.09706903862 -0.000086710068 -1142.09706737118 0.000001667442 -1142.09706944911 -0.000002077930 -1142.09706937994 0.000000069168 -1142.09706948658 -0.000000106640 -1142.09706949111 -0.000000004534 -1142.09706949137 -0.000000000252 -1142.09706949142 -0.000000000058 -1142.09706949144 -0.000000000020 -1142.09706949 20 1.137327466190e+03 -5.434837072965e+03 1.775930685616e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 402653184 MDV= 127856901 LenX= 127856901 LenY= 127809804 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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=279752368. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.16D-14 1.15D-09 XBig12= 9.32D+02 2.01D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.16D-14 1.15D-09 XBig12= 3.05D+02 2.31D+00. 84 vectors produced by pass 2 Test12= 1.16D-14 1.15D-09 XBig12= 2.48D+00 1.77D-01. 84 vectors produced by pass 3 Test12= 1.16D-14 1.15D-09 XBig12= 2.63D-03 5.46D-03. 79 vectors produced by pass 4 Test12= 1.16D-14 1.15D-09 XBig12= 6.00D-07 5.49D-05. 22 vectors produced by pass 5 Test12= 1.16D-14 1.15D-09 XBig12= 8.80D-11 1.04D-06. 2 vectors produced by pass 6 Test12= 1.16D-14 1.15D-09 XBig12= 9.53D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 439 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.025 8.832 216.759 -0.007 0.013 72.533 651.506 47.317 597.910 -0.043 0.069 110.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1838.700S Sat Nov 4 05:41:43 2017 -88.13861 -18.75295 -14.00892 -9.99835 -9.98236 -9.97409 -9.95862 -9.94759 -9.94658 -9.94241 -9.94223 -9.93673 -9.93591 -9.93044 -9.92872 -9.92795 -9.92778 -9.92636 -9.92113 -7.74050 -5.76319 -5.75778 -5.75087 -0.94952 -0.88047 -0.82270 -0.79475 -0.78096 -0.73101 -0.71812 -0.70400 -0.69112 -0.67639 -0.61433 -0.60125 -0.58330 -0.56490 -0.54583 -0.52567 -0.49755 -0.48409 -0.47609 -0.44863 -0.43559 -0.42260 -0.41660 -0.40606 -0.40290 -0.40137 -0.39170 -0.38684 -0.37334 -0.36570 -0.35009 -0.34368 -0.33727 -0.33344 -0.32546 -0.32033 -0.31403 -0.31154 -0.27548 -0.25049 -0.24449 -0.23383 -0.22247 -0.21475 -0.20504 -0.11631 -0.09644 -0.06466 -0.05971 -0.03523 -0.01767 -0.01477 0.00391 0.04204 0.09169 0.09174 0.10179 0.11379 0.12021 0.12266 0.12522 0.13476 0.14027 0.14535 0.15025 0.16698 0.16998 0.18143 0.18733 0.19868 0.20454 0.21735 0.22496 0.23067 0.23506 0.23761 0.25312 0.25558 0.25895 0.26421 0.27396 0.28528 0.29837 0.30517 0.30616 0.30626 0.31688 0.31711 0.32675 0.33511 0.33556 0.33898 0.34128 0.35248 0.35437 0.35597 0.36132 0.36556 0.37078 0.37166 0.38825 0.38830 0.39483 0.39628 0.40284 0.40909 0.42788 0.43223 0.43422 0.45331 0.45612 0.46628 0.48167 0.49857 0.50224 0.51153 0.51619 0.51910 0.52628 0.55215 0.56498 0.57561 0.59145 0.59298 0.60137 0.60993 0.62004 0.62014 0.63599 0.65909 0.67172 0.67251 0.68764 0.73480 0.74742 0.76517 0.77500 0.79391 0.82729 0.84552 0.85791 0.88109 0.90038 0.91977 0.93134 0.93966 0.96673 0.96838 0.97576 0.99575 0.99902 1.02207 1.03762 1.06141 1.11251 1.11810 1.12795 1.14509 1.16665 1.18909 1.20137 1.21432 1.23487 1.28814 1.30684 1.33589 1.44491 1.45479 1.50721 1.69462 5.08681 5.15366 5.32741 7.55413 22.24061 22.40290 22.46946 22.52098 22.54693 22.55397 22.57402 22.60526 22.61319 22.65797 22.66248 22.68041 22.70328 22.74164 22.76104 22.77639 31.54928 41.55546 191.83882 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 S O N C C C C C C C C C C C C C C C C H H H H H H H H H 0.205812 -0.241060 -0.006268 -0.365591 0.400376 0.378216 0.407795 -0.315746 0.037775 -0.088481 -0.498468 -0.345937 -0.332328 -0.293689 -0.298396 -0.246588 -0.242467 -0.220223 -0.226013 0.294309 0.239345 0.288053 0.248869 0.268649 0.234295 0.240653 0.239410 0.237698 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 N C C C C C C C C C C C C C C C C 0.205812 -0.241060 -0.006268 -0.365591 0.400376 0.378216 0.407795 -0.315746 0.037775 -0.088481 -0.204159 -0.106592 -0.044276 -0.044820 -0.029748 -0.012293 -0.001813 0.019188 0.011685 0.00000 2.80566386e-01 -2.05571617e+00 1.25675028e-03 3.48025216e+02 8.83204165e+00 2.16759492e+02 -7.41688729e-03 1.29846976e-02 7.25326409e+01 -3.6256 -0.0018 -0.0017 -0.0006 4.7879 5.4548 38.1385 61.4865 103.2484 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 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 38.1048 61.4855 103.2468 127.1863 150.6132 202.2287 221.0211 264.5449 273.4418 297.6172 363.3980 413.4674 418.1566 424.4968 428.0137 464.2862 480.5929 500.7914 528.4337 548.0512 566.9415 614.7173 631.7001 643.9779 680.3582 701.1153 729.6349 756.2791 772.7288 787.9991 797.9569 812.2418 853.9492 882.5643 888.5709 921.1864 962.6216 972.7131 978.0595 999.2871 1011.4028 1015.6550 1027.4799 1033.3376 1053.7975 1117.2042 1127.6997 1159.7429 1175.0906 1181.6208 1207.0615 1241.6055 1265.0336 1290.3365 1328.1386 1360.5896 1381.2101 1386.4004 1409.1207 1425.1699 1446.6028 1455.6668 1477.7984 1531.6884 1551.3431 1557.0635 1578.9166 1603.7048 1618.2142 3130.3334 3133.3629 3143.4714 3146.0223 3151.3240 3158.2521 3160.1631 3172.3268 3175.6104 7.8066 6.3181 4.8163 4.9871 5.7088 5.8332 4.8529 6.7693 7.3766 7.1274 9.9523 10.0901 3.3996 11.7186 3.3183 8.5465 3.7952 3.7571 7.7596 7.7464 4.4759 7.4308 4.2745 6.6489 7.5665 4.0609 7.7689 1.6861 1.3397 2.5512 6.4649 2.8791 7.2831 1.7069 1.4371 7.6659 1.3929 1.4253 1.3825 1.3363 1.3491 4.7237 2.7627 3.2404 2.7068 1.9104 1.7695 1.9426 1.0715 1.4797 2.0270 1.9962 1.6231 2.0652 2.8596 2.8154 4.3075 10.3718 4.7252 2.4214 2.4705 2.4015 3.3344 9.9886 6.9154 7.2527 7.8306 6.2541 6.3496 1.0864 1.0869 1.0899 1.0897 1.0915 1.0941 1.0952 1.1006 1.0993 0.0067 0.0141 0.0302 0.0475 0.0763 0.1406 0.1397 0.2791 0.3250 0.3720 0.7743 1.0163 0.3502 1.2442 0.3582 1.0855 0.5165 0.5552 1.2767 1.3709 0.8476 1.6544 1.0050 1.6246 2.0636 1.1761 2.4368 0.5682 0.4713 0.9333 2.4253 1.1191 3.1292 0.7833 0.6685 3.8327 0.7605 0.7946 0.7792 0.7862 0.8131 2.8710 1.7184 2.0386 1.7710 1.4049 1.3258 1.5394 0.8717 1.2173 1.7401 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