Gaussian 09 GINC-KIMIK2063 CBGUSER 000131737 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.2409999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,12,13,14,7,11,8,10,15,9,3,4,6,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.2,19.1/rA:28SO1N2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;;s4s7;s1s3s7;s1s8;s3;s7;s11s12;s11;s2s6s10;s14;s14;s16;s17;s18s19;s12;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10731.inp" -scrdir="/scratch/" chk=000131737.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131737 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4 5 6 7 7 7 8 10 11 11 12 12 13 14 14 16 16 17 17 18 18 19 19 20 9 10 15 9 11 5 8 23 6 15 8 9 12 10 15 13 14 13 21 22 16 17 18 24 19 25 20 26 20 27 28 1.715 1.6904 1.2266 1.3495 1.3503 1.3658 1.3429 1.0166 1.263 1.3903 1.4195 1.3958 1.4093 1.359 1.4345 1.3841 1.4458 1.3916 1.086 1.0858 1.3955 1.3954 1.3948 1.0875 1.3948 1.0876 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 8 4 5 8 8 9 4 4 7 1 1 3 1 1 8 3 3 13 7 7 13 11 11 12 11 11 16 2 2 6 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 3 4 4 4 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 20 20 20 10 11 8 23 23 6 15 9 12 12 7 10 10 3 7 7 8 15 15 13 14 14 13 21 21 12 22 22 16 17 17 6 10 10 18 24 24 19 25 25 20 26 26 20 27 27 19 28 28 91.2909 113.806 123.6001 115.0656 121.3343 118.8334 125.0401 109.4206 133.7781 116.8012 129.3688 116.745 113.8861 120.7212 112.7931 126.4857 112.6092 125.528 121.8629 125.8013 114.1368 120.0618 118.697 121.0672 120.2358 118.4088 121.8296 119.7617 120.0263 120.0543 119.9194 122.4081 123.6735 113.9184 120.0419 120.8891 119.069 120.0346 120.8897 119.0756 120.0017 120.0112 119.9871 120.0055 120.0091 119.9854 119.9969 120.004 119.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 11 11 9 9 8 23 5 5 23 23 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 4 4 7 7 1 1 8 8 3 3 14 14 3 3 13 13 7 7 21 21 11 11 17 17 11 11 16 16 14 14 24 24 14 14 25 25 16 16 26 26 17 17 27 27 1 1 1 1 3 3 3 3 4 4 4 4 4 4 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 10 10 9 9 11 11 5 5 8 8 8 8 6 15 15 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 7 8 15 1 7 13 14 6 6 7 10 7 10 15 2 10 4 10 4 10 1 3 1 3 13 21 13 21 1 15 1 15 2 6 2 6 12 22 12 22 16 17 16 17 11 22 11 22 18 24 18 24 19 25 19 25 20 26 20 26 20 27 20 27 19 28 19 28 18 28 18 28 -179.9948 0.0057 -0.0045 179.9972 -179.9947 0.0047 0.0048 -179.9693 0.0361 -179.9859 179.9826 -0.0052 0.0058 -179.982 -0.053 179.9832 0.0373 -179.9861 0.0021 0.0077 179.9958 -0.0054 179.9951 179.9997 0.0002 179.9924 0.005 -0.0142 179.9984 179.9919 -0.0097 0.0022 -179.9994 0.049 179.9942 -179.9491 -0.004 -0.0187 -179.989 179.954 -0.0163 -90.0289 89.9556 89.9953 -90.0201 0.0226 179.9935 -179.9899 -0.019 179.9823 0.0269 -0.0023 -179.9577 -179.973 -0.0314 0.0116 179.9532 -0.003 -179.9866 179.9532 -0.0304 -0.0156 179.9828 -179.9582 0.0402 -0.0009 -179.9921 179.9827 -0.0085 0.0102 -179.9986 -179.9881 0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 168 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= 9870 NPrTT= 51164 LenC2= 8352 LenP2D= 27313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.72D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01452 0.01806 0.01882 0.01941 0.01956 0.01993 0.02031 0.02042 0.02088 0.02139 0.02146 0.02153 0.02154 0.02156 0.02157 0.02157 0.02158 0.02162 0.02195 0.02247 0.02261 0.02277 0.02323 0.02389 0.03507 0.10201 0.15607 0.15999 0.16000 0.16000 0.16000 0.16004 0.16012 0.16103 0.21993 0.22000 0.22460 0.23150 0.23534 0.23965 0.24637 0.24999 0.25000 0.25006 0.25027 0.25157 0.25676 0.26795 0.31022 0.34700 0.35096 0.35129 0.35268 0.35271 0.35280 0.35320 0.35461 0.38868 0.40174 0.41388 0.42201 0.42250 0.42418 0.43039 0.44880 0.45743 0.46402 0.46484 0.46495 0.47168 0.47209 0.49560 0.50886 0.54072 0.54686 0.63572 0.69109 0.89692 RFO step: Lambda=-7.16450407D-06. 1 2 3 0.00164474 0.00000391 0.00000000 0.00000428 0.00000179 0.00000179 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 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 3.45678 3.41336 2.37677 2.54186 2.58696 2.68425 2.61640 1.92820 2.47086 2.81180 2.73401 2.71103 2.67883 2.65001 2.74224 2.70055 2.83431 2.65760 2.07084 2.06559 2.67851 2.67851 2.67043 2.07058 2.67042 2.07057 2.67173 2.07012 2.67174 2.07011 2.07019 1.54657 2.04432 2.15526 1.96461 2.16331 2.07305 2.15790 1.94113 2.30166 2.04040 2.23749 2.05414 1.99156 2.12455 1.96892 2.18972 1.97661 2.17661 2.12997 2.12542 2.05569 2.10208 2.06566 2.12018 2.09734 2.10086 2.07279 2.10954 2.09916 2.09919 2.08479 2.07925 2.20785 1.99604 2.09833 2.08942 2.09538 2.09832 2.08940 2.09541 2.09745 2.08973 2.09600 2.09746 2.08972 2.09599 2.09002 2.09658 2.09658 -3.14118 0.00053 -0.00095 3.14054 -3.14136 0.00009 -0.00002 3.14157 -0.00052 -3.14125 -3.14055 0.00120 0.00008 -3.14136 -0.00250 3.13654 0.00448 3.14101 -0.00074 -0.00032 3.14112 -0.00001 -3.14147 3.14137 -0.00010 3.14134 -0.00025 0.00002 -3.14157 -3.14056 0.00113 0.00117 -3.14033 0.00678 3.13802 -3.13492 -0.00369 -0.00005 -3.14153 3.14155 0.00007 -1.58037 1.57187 1.56122 -1.56972 0.00004 3.14152 -3.14155 -0.00008 -3.13175 0.02154 -0.00072 -3.13062 3.13167 -0.02156 0.00064 3.13059 0.00151 -3.13642 3.13137 -0.00656 -0.00135 3.13657 -3.13126 0.00665 -0.00221 -3.14012 3.13571 -0.00220 0.00212 3.14003 -3.13578 0.00213 -0.00066 -0.00040 -0.00043 0.00053 0.00013 0.00031 -0.00002 0.00000 -0.00087 0.00057 0.00018 0.00017 0.00002 0.00031 0.00032 0.00003 0.00012 0.00007 0.00003 0.00004 0.00008 0.00008 0.00007 0.00005 0.00007 0.00004 0.00009 0.00003 0.00009 0.00003 0.00004 0.00014 -0.00007 -0.00006 0.00004 0.00002 0.00011 0.00018 -0.00010 0.00003 0.00007 0.00013 0.00008 -0.00021 -0.00001 0.00012 -0.00011 0.00005 0.00012 -0.00017 0.00002 -0.00012 0.00009 -0.00001 0.00001 0.00000 0.00009 0.00003 -0.00012 0.00002 0.00003 -0.00005 -0.00003 0.00017 -0.00014 0.00004 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00006 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00005 -0.00006 -0.00001 -0.00002 0.00016 0.00024 -0.00025 0.00003 0.00005 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00006 -0.00006 -0.00007 -0.00007 -0.00033 0.00020 -0.00033 0.00020 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00187 0.00152 0.00005 -0.00080 -0.00009 0.00048 -0.00017 0.00000 0.00043 0.00109 -0.00024 -0.00027 -0.00004 -0.00038 -0.00097 0.00004 -0.00012 0.00001 -0.00005 -0.00008 -0.00006 -0.00006 -0.00006 -0.00008 -0.00006 -0.00008 -0.00010 -0.00005 -0.00010 -0.00005 -0.00006 -0.00028 0.00022 -0.00014 -0.00008 0.00022 0.00017 -0.00056 0.00039 -0.00018 -0.00021 -0.00045 -0.00004 0.00049 0.00013 -0.00034 0.00021 -0.00025 -0.00036 0.00061 -0.00019 0.00041 -0.00021 0.00013 -0.00010 -0.00002 -0.00015 -0.00030 0.00045 -0.00007 -0.00007 0.00014 -0.00039 0.00044 -0.00004 -0.00010 -0.00003 0.00014 -0.00010 -0.00003 0.00014 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00007 -0.00004 -0.00003 -0.00024 -0.00031 0.00055 0.00062 -0.00014 -0.00006 0.00000 0.00003 0.00031 -0.00016 -0.00058 -0.00068 -0.00006 -0.00016 0.00141 0.00288 -0.00254 0.00032 0.00041 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-0.00115 0.00021 0.00019 -0.00040 0.00021 0.00018 -0.00039 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00010 0.00005 0.00005 -0.00021 -0.00023 0.00046 0.00051 -0.00008 -0.00006 -0.00001 0.00005 0.00026 -0.00019 -0.00053 -0.00061 -0.00003 -0.00011 0.00128 0.00259 -0.00229 0.00032 0.00040 0.00014 0.00022 -0.00004 -0.00006 0.00011 0.00009 0.00014 0.00009 -0.00004 -0.00009 -0.00052 -0.00057 -0.00058 -0.00064 -0.00347 0.00182 -0.00341 0.00188 0.00005 0.00007 -0.00002 0.00000 -0.00174 -0.00285 -0.00167 -0.00278 -0.00002 -0.00004 0.00003 0.00001 -0.00116 -0.00135 -0.00006 -0.00024 0.00112 0.00134 0.00001 0.00023 -0.00007 0.00012 0.00012 0.00032 0.00015 -0.00004 -0.00007 -0.00027 0.00023 0.00039 0.00004 0.00020 -0.00027 -0.00043 -0.00008 -0.00024 -0.00127 -0.00056 -0.00122 0.00035 0.00009 0.00081 -0.00083 -0.00009 -0.00196 0.00312 0.00002 -0.00032 -0.00001 -0.00012 -0.00051 -0.00049 -0.00050 0.00002 -0.00001 -0.00003 -0.00010 -0.00010 -0.00005 0.00000 -0.00006 -0.00001 -0.00005 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-0.00019 0.00011 0.00013 0.00007 0.00008 -0.00014 -0.00016 -0.00010 -0.00012 3.45551 3.41280 2.37555 2.54221 2.58705 2.68506 2.61557 1.92811 2.46891 2.81492 2.73402 2.71071 2.67882 2.64989 2.74173 2.70006 2.83380 2.65762 2.07083 2.06556 2.67841 2.67840 2.67038 2.07058 2.67037 2.07056 2.67168 2.07008 2.67169 2.07008 2.07017 1.54677 2.04404 2.15490 1.96486 2.16343 2.07300 2.15852 1.94129 2.30146 2.04043 2.23720 2.05486 1.99113 2.12450 1.96892 2.18976 1.97666 2.17629 2.13024 2.12566 2.05519 2.10234 2.06566 2.12021 2.09731 2.10081 2.07347 2.10890 2.09922 2.09927 2.08465 2.07879 2.20955 1.99485 2.09844 2.08957 2.09512 2.09843 2.08955 2.09515 2.09743 2.08978 2.09598 2.09744 2.08977 2.09597 2.08998 2.09660 2.09660 3.14155 -0.00001 0.00006 -3.14151 -3.14158 -0.00002 -0.00003 -3.14153 0.00004 3.14159 3.14152 -0.00009 -0.00002 3.14155 0.00019 -3.14120 -0.00035 -3.14154 0.00007 -0.00003 3.14158 -0.00003 3.14159 -3.14155 0.00007 -3.14157 -0.00005 -0.00006 3.14145 3.14152 -0.00009 -0.00009 3.14149 -0.00055 -3.14133 3.14107 0.00029 0.00004 -3.14142 3.14153 0.00008 -1.58210 1.56959 1.55959 -1.57191 0.00001 3.14146 -3.14150 -0.00005 -3.13233 0.02075 -0.00074 -3.13084 3.13222 -0.02078 0.00063 3.13082 0.00149 -3.13640 3.13155 -0.00634 -0.00125 3.13662 -3.13140 0.00647 -0.00210 -3.13999 3.13578 -0.00212 0.00198 3.13987 -3.13588 0.00202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000866 0.000149 0.009932 0.001645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.024145e-05 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 4 5 6 7 7 7 8 10 11 11 12 12 13 14 14 16 16 17 17 18 18 19 19 20 9 10 15 9 11 5 8 23 6 15 8 9 12 10 15 13 14 13 21 22 16 17 18 24 19 25 20 26 20 27 28 1.8293 1.8063 1.2577 1.3451 1.369 1.4204 1.3845 1.0204 1.3075 1.4879 1.4468 1.4346 1.4176 1.4023 1.4511 1.4291 1.4999 1.4063 1.0958 1.0931 1.4174 1.4174 1.4131 1.0957 1.4131 1.0957 1.4138 1.0955 1.4138 1.0955 1.0955 -DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 9 5 5 8 4 5 8 8 9 4 4 7 1 1 3 1 1 8 3 3 13 7 7 13 11 11 12 11 11 16 2 2 6 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 3 4 4 4 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 20 20 20 10 11 8 23 23 6 15 9 12 12 7 10 10 3 7 7 8 15 15 13 14 14 13 21 21 12 22 22 16 17 17 6 10 10 18 24 24 19 25 25 20 26 26 20 27 27 19 28 28 88.6119 117.1309 123.4874 112.5637 123.9488 118.777 123.6386 111.2183 131.8755 116.9062 128.1986 117.6935 114.1079 121.7276 112.8107 125.4617 113.2513 124.7104 122.0383 121.7774 117.7825 120.4401 118.3537 121.4774 120.1689 120.3701 118.7622 120.8677 120.2732 120.2745 119.4495 119.1323 126.5005 114.3646 120.2253 119.7147 120.0566 120.2248 119.7137 120.0581 120.1753 119.7327 120.0917 120.1759 119.7321 120.0917 119.749 120.1251 120.1255 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 10 10 9 9 11 11 9 9 8 23 5 5 23 23 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 4 4 7 7 1 1 8 8 3 3 14 14 3 3 13 13 7 7 21 21 11 11 17 17 11 11 16 16 14 14 24 24 14 14 25 25 16 16 26 26 17 17 27 1 1 1 1 3 3 3 3 4 4 4 4 4 4 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 10 10 9 9 11 11 5 5 8 8 8 8 6 15 15 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 7 8 15 1 7 13 14 6 6 7 10 7 10 15 2 10 4 10 4 10 1 3 1 3 13 21 13 21 1 15 1 15 2 6 2 6 12 22 12 22 16 17 16 17 11 22 11 22 18 24 18 24 19 25 19 25 20 26 20 26 20 27 20 27 19 28 19 28 18 28 18 180.0234 0.0304 -0.0546 -180.0605 -179.9867 0.0052 -0.0009 -180.0011 -0.03 180.0196 180.0596 0.0688 0.0044 180.0135 -0.143 -180.2894 0.2566 -180.0334 -0.0423 -0.0183 179.9728 -0.0004 180.007 -180.013 -0.0056 -180.0144 -0.0142 0.0014 180.0015 180.059 0.0646 0.0668 180.0725 0.3884 -180.2049 180.3821 -0.2112 -0.0028 -179.9962 179.9973 0.004 -90.5487 90.0617 89.4512 -89.9384 0.0024 179.9956 -179.9977 -0.0045 -179.4361 1.2342 -0.0415 -179.3712 179.4313 -1.2355 0.0367 179.3698 0.0868 -179.7035 179.4142 -0.3761 -0.0771 179.712 -179.408 0.3811 -0.1265 -179.9154 179.663 -0.126 0.1217 179.9106 -179.6667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2409999999998 AuxInfo=1/0/N:20,18,19,16,17,12,13,14,7,11,8,10,15,9,3,4,6,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.2,19.1/rA:28SO1N2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;;s4s7;s1s3s7;s1s8;s3;s7;s11s12;s11;s2s6s10;s14;s14;s16;s17;s18s19;s12;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.117191 0.000000 2.669623 5.737496 0.000000 3.800597 3.946994 4.875458 0.000000 4.396513 3.460178 5.985049 1.365816 0.000000 3.985999 2.294725 6.055665 2.263761 1.263040 0.000000 2.596925 4.676671 2.451445 2.497293 3.740292 4.133268 0.000000 2.543732 3.570847 3.606201 1.342867 2.387198 2.718096 1.419490 0.000000 1.714954 4.555725 1.349515 3.609176 4.656112 4.708855 1.395802 2.297999 0.000000 1.690409 2.348131 3.753490 2.300563 2.711330 2.368150 2.328941 1.358969 2.434989 0.000000 3.875400 6.817427 1.350266 5.204797 6.467017 6.776433 2.726860 4.115735 2.261734 4.640381 0.000000 3.914864 6.057206 2.838981 3.246412 4.606725 5.257943 1.409319 2.601791 2.389223 3.712174 2.384321 0.000000 4.418649 7.014656 2.434263 4.605898 5.953933 6.508579 2.409566 3.795218 2.706994 4.689727 1.384137 1.391556 0.000000 5.016535 8.073917 2.347355 6.649349 7.911693 8.191174 4.172041 5.553392 3.564330 5.993601 1.445784 3.715142 2.451740 0.000000 2.780920 1.226636 5.151717 2.720614 2.354745 1.390348 3.684168 2.441882 3.856532 1.434507 6.074666 5.010478 6.082075 7.420230 0.000000 5.747010 8.785752 3.201433 7.446379 8.694516 8.960411 5.018143 6.365261 4.396568 6.770294 2.461051 4.547730 3.308414 1.395468 8.172853 0.000000 5.746425 8.785232 3.201173 7.445914 8.693861 8.959804 5.017895 6.364839 4.396191 6.769707 2.461358 4.547767 3.308951 1.395423 8.172172 2.416000 0.000000 6.980418 10.057277 4.440282 8.824959 10.076983 10.326059 6.380541 7.735498 5.706252 8.101188 3.739563 5.867265 4.561609 2.416962 9.498565 1.394811 2.789767 0.000000 6.979860 10.056763 4.440019 8.824583 10.076426 10.325518 6.380342 7.735144 5.705913 8.100659 3.739736 5.867327 4.562032 2.416868 9.497939 2.789611 1.394849 2.415900 0.000000 7.521442 10.635992 4.944576 9.438915 10.701236 10.944963 6.962430 8.336465 6.259050 8.690337 4.236640 6.426288 5.073652 2.790857 10.096105 2.415883 2.416060 1.394787 1.394899 0.000000 4.775216 6.523884 3.924877 3.135618 4.475604 5.348861 2.178323 2.953344 3.389763 4.245662 3.375054 1.085968 2.153532 4.600776 5.381542 5.371052 5.371146 6.647721 6.647858 7.201784 0.000000 5.504469 8.054362 3.408105 5.369641 6.735015 7.404041 3.397811 4.724040 3.792515 5.715102 2.163358 2.148377 1.085823 2.701119 7.081138 3.393426 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1.17421 0.81376 0.74800 0.71243 0.91489 0.91113 0.82670 0.14239 0.19242 0.26102 1.17411 0.81377 0.74161 0.71230 0.94190 0.91551 0.85749 0.08269 0.08377 0.29902 1.17431 0.81376 0.77239 0.38736 0.94462 0.90706 0.76017 -0.09868 0.11146 0.24973 1.17437 0.81401 0.75548 0.52409 0.93616 0.94410 0.74152 0.03099 0.14046 0.22342 1.17431 0.81400 0.75457 0.50495 0.93404 0.94236 0.77590 0.06196 0.11057 0.22950 1.17426 0.81374 0.75739 0.39959 0.91477 0.79828 0.93524 -0.11967 0.19255 -0.21319 1.17433 0.81395 0.79213 0.14416 0.90239 0.88759 0.78737 0.14191 0.04049 0.15657 1.17436 0.81397 0.75392 0.53231 0.92451 0.77224 0.93519 0.08590 0.23298 0.17284 1.17436 0.81397 0.75391 0.53240 0.92450 0.77223 0.93517 0.08603 0.23292 0.17281 1.17438 0.81411 0.75663 0.50628 0.92150 0.76042 0.94261 0.02520 0.22708 0.09575 1.17438 0.81411 0.75664 0.50630 0.92146 0.76041 0.94260 0.02511 0.22713 0.09583 1.17438 0.81413 0.75625 0.52053 0.94165 0.76286 0.91959 0.14820 0.23627 -0.03347 0.51951 0.23679 0.51411 0.21370 0.49089 0.16421 0.51903 0.23484 0.51898 0.23491 0.52004 0.24305 0.52006 0.24303 0.51999 0.24193 7.2606 6.6561 -0.0017 9.8499 -154.0483 -121.4139 -114.2181 -15.3019 0.0044 0.0067 -24.1549 8.4795 15.6753 -15.3019 0.0044 0.0067 410.0988 88.3458 -0.0067 14.2814 55.7714 -0.0033 22.6856 5.5186 -0.0118 -0.0003 -9869.9522 -1000.6639 -341.0136 -408.9374 0.0592 -151.3434 -0.0018 0.0063 0.0174 -1871.2595 -1382.1856 -250.6419 0.1949 0.0389 -21.1489 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 0 272.2409999999998 AuxInfo=1/0/N:20,18,19,16,17,12,13,14,7,11,8,10,15,9,3,4,6,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.2,19.1/rA:28SO1N2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;;s4s7;s1s3s7;s1s8;s3;s7;s11s12;s11;s2s6s10;s14;s14;s16;s17;s18s19;s12;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.262408 0.000000 2.782681 5.952253 0.000000 3.992152 4.070764 4.961941 0.000000 4.621581 3.572377 6.138162 1.420443 0.000000 4.199620 2.370228 6.244446 2.348501 1.307524 0.000000 2.727465 4.811549 2.471122 2.547062 3.843389 4.257609 0.000000 2.688677 3.674403 3.670754 1.384540 2.470797 2.813827 1.446774 0.000000 1.829251 4.744455 1.345093 3.721209 4.825922 4.899544 1.434614 2.377742 0.000000 1.806271 2.420527 3.862093 2.384978 2.820570 2.470073 2.391036 1.402323 2.539427 0.000000 4.035965 7.059009 1.368958 5.319628 6.645013 6.992142 2.802119 4.223515 2.315761 4.790180 0.000000 4.057357 6.188495 2.861446 3.249374 4.665613 5.352842 1.417575 2.615473 2.430686 3.775017 2.460131 0.000000 4.560119 7.181037 2.444747 4.630692 6.037175 6.633659 2.425053 3.829958 2.734990 4.775274 1.429071 1.406342 0.000000 5.236963 8.396141 2.457171 6.814329 8.144825 8.472605 4.301949 5.719381 3.682527 6.211828 1.499850 3.833046 2.542369 0.000000 2.890241 1.257732 5.283124 2.815585 2.465569 1.487940 3.760401 2.496261 3.978597 1.451130 6.241298 5.081041 6.178048 7.657952 0.000000 5.989621 9.137458 3.336234 7.625140 8.943162 9.262641 5.163742 6.548732 4.536023 7.011505 2.530223 4.675521 3.409093 1.417407 8.435869 0.000000 5.985035 9.134588 3.332470 7.626097 8.943844 9.261891 5.163698 6.548245 4.533311 7.008758 2.530236 4.678249 3.412869 1.417404 8.432509 2.448181 0.000000 7.250296 10.448911 4.606001 9.019486 10.344589 10.655024 6.544928 7.939787 5.870361 8.370899 3.828105 6.008665 4.678770 2.454096 9.792987 1.413131 2.825686 0.000000 7.246545 10.446434 4.603299 9.020283 10.345172 10.654379 6.544888 7.939385 5.868282 8.368617 3.828106 6.010759 4.681486 2.454086 9.790114 2.825673 1.413127 2.445707 0.000000 7.806450 11.048701 5.126638 9.644845 10.981878 11.289998 7.139237 8.553979 6.437159 8.976076 4.337118 6.578591 5.202794 2.837309 10.407456 2.450369 2.450377 1.413818 1.413823 0.000000 4.925791 6.633262 3.957117 3.106588 4.496281 5.410515 2.198337 2.958967 3.444652 4.300431 3.454586 1.095843 2.174319 4.714830 5.438561 5.492217 5.496319 6.778271 6.781553 7.341500 0.000000 5.652921 8.226765 3.415172 5.397548 6.817980 7.531485 3.427689 4.769618 3.826688 5.810293 2.177219 2.179438 1.093063 2.735484 7.185767 3.437948 3.444480 4.525951 4.530854 4.986364 2.517880 0.000000 4.818351 5.083779 5.332438 1.020361 2.042319 3.212707 2.863811 2.129783 4.223058 3.339440 5.436077 3.103228 4.505350 6.889135 3.831362 7.683413 7.685847 9.055635 9.057675 9.672907 2.622874 5.098310 0.000000 5.801962 8.819060 3.391228 7.310693 8.590292 8.906147 4.968947 6.273999 4.412712 6.732592 2.738397 4.544357 3.457383 2.179279 8.114304 1.095705 3.440893 2.179112 3.921341 3.442968 5.326548 3.575731 7.378614 0.000000 5.793529 8.813759 3.384628 7.312449 8.591536 8.904743 4.968849 6.273078 4.407738 6.727492 2.738401 4.549327 3.463980 2.179261 8.108081 3.440881 1.095699 3.921347 2.179121 3.442979 5.334046 3.586870 7.383101 4.345733 0.000000 7.955232 11.106522 5.421495 9.725343 11.032240 11.335708 7.304710 8.665776 6.640938 9.078466 4.703980 6.773886 5.490153 3.444327 10.474990 2.175423 3.921131 1.095458 3.439775 2.179904 7.504622 5.302689 9.754191 2.505226 5.016778 0.000000 7.949177 11.102399 5.417429 9.726655 11.033213 11.334638 7.304647 8.665124 6.637684 9.074738 4.703983 6.777178 5.494253 3.444314 10.470231 3.921118 2.175414 3.439773 1.095458 2.179907 7.509874 5.310102 9.757550 5.016772 2.505237 4.347217 0.000000 8.841824 12.094729 6.196961 10.738789 12.077331 12.380042 8.234735 9.648788 7.516882 10.053908 5.432616 7.656933 6.272047 3.932806 11.480085 3.443149 3.443157 2.180296 2.180304 1.095499 8.393004 5.991018 10.755533 4.348051 4.348066 2.512886 2.512895 0.000000 1.0376819 0.1374879 0.1269459 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= 210 210 210 210 210 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 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= 9870 NPrTT= 51164 LenC2= 8252 LenP2D= 26863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.92D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1228.99881584641 -1228.32094652777 0.677869318641 -1229.04036522151 -0.719418693739 -1229.27917840296 -0.238813181447 -1229.30605600464 -0.026877601680 -1229.33076542357 -0.024709418934 -1229.33284767366 -0.002082250091 -1229.33355001185 -0.000702338185 -1229.33366854622 -0.000118534371 -1229.33373889422 -0.000070348000 -1229.33377146642 -0.000032572206 -1229.33377711898 -0.000005652553 -1229.33361933403 0.000157784947 -1229.33361893700 0.000000397032 -1229.33361968250 -0.000000745505 -1229.33361981062 -0.000000128119 -1229.33361986631 -0.000000055691 -1229.33361987211 -0.000000005795 -1229.33361987247 -0.000000000360 -1229.33361987252 -0.000000000057 -1229.33361987253 -0.000000000009 -1229.33361987 21 1.226421293592e+03 -5.889310681072e+03 1.929661144341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 402653184 MDV= 84948763 LenX= 84948763 LenY= 84898146 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.85654882e+00 2.61873052e+00 -6.57155002e-04 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.008101314 -0.081673862 0.000007440 -0.023814354 -0.050653055 -0.000011085 -0.011491819 0.000016238 -0.000003809 0.009564632 0.038420766 -0.000031373 -0.016616057 0.051524573 0.000025139 -0.052290468 -0.017781449 -0.000068687 0.007236057 0.024534786 -0.000005968 0.014871811 0.015361801 -0.000007742 0.030054210 -0.003647430 0.000022011 -0.024576239 -0.003126886 -0.000039127 0.011574347 -0.021327586 -0.000049130 -0.010254339 0.009214669 0.000035341 -0.016730115 0.025719983 -0.000027461 0.015650630 0.000543231 0.000079845 0.032769384 0.005845481 0.000112451 0.000406169 0.000892598 0.012095940 0.000389495 0.000853676 -0.012152412 0.005587855 -0.001151776 0.009136018 0.005588959 -0.001134303 -0.009055380 0.013090346 -0.002545446 -0.000087718 -0.002393333 0.006818620 -0.000003703 0.005347668 0.000678766 0.000007753 -0.004965789 0.004378746 -0.000003249 -0.004778781 0.000488064 0.003808960 -0.004742684 0.000481824 -0.003758009 0.002952069 -0.000701858 0.005691981 0.002966014 -0.000713478 -0.005716889 0.006503018 -0.001316697 -0.000001137 0.081673862 0.017007321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1229.37039725354 -1229.37044619232 -0.000048938787 -1229.37041829071 0.000027901614 -1229.37045238013 -0.000034089423 -1229.37045329593 -0.000000915797 -1229.37045357017 -0.000000274244 -1229.37045360692 -0.000000036744 -1229.37045360885 -0.000000001932 -1229.37045360917 -0.000000000320 -1229.37045360916 0.000000000007 -1229.37045360918 -0.000000000013 -1229.37045361 11 1.224442691636e+03 -5.802234339914e+03 1.887453111508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 402653184 MDV= 84948763 LenX= 84948763 LenY= 84898146 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 O V V V V V V V 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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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74112 1.22721 0.97982 1.00464 1.10533 0.87490 1.78904 1.79684 1.80767 0.21193 0.21028 0.20904 0.58281 0.69052 0.82124 0.26992 0.45537 0.83069 1.13257 0.85910 0.98089 0.86260 1.28147 1.08466 0.99228 0.40714 0.25194 0.35496 1.15973 0.83029 0.88628 0.75277 0.95538 1.13859 0.84020 -0.14414 0.20746 0.26621 1.15924 0.83096 0.83589 0.75782 0.92380 1.00488 1.14456 0.12843 0.22891 0.43935 1.16045 0.82955 0.95200 0.82073 0.84756 1.04591 0.82390 0.10813 0.15153 0.25914 1.16015 0.82984 0.92659 0.79885 1.13017 0.84723 0.82694 0.30955 -0.04520 0.28138 1.17426 0.81393 0.75195 0.37653 0.89644 0.91679 0.82688 -0.14036 -0.33413 0.21629 1.17429 0.81388 0.75895 0.29404 0.90154 0.88080 0.82392 -0.09498 -0.11990 0.19124 1.17436 0.81385 0.74047 0.74870 0.89231 0.87238 0.80614 0.15582 0.16906 0.25312 1.17431 0.81384 0.73321 0.74940 0.89936 0.87607 0.83899 0.03746 0.06665 0.29711 1.17443 0.81387 0.76765 0.45133 0.91959 0.88211 0.75171 -0.07671 0.11053 0.25048 1.17439 0.81405 0.75462 0.53243 0.92716 0.93771 0.74416 0.03555 0.12879 0.22840 1.17438 0.81404 0.75536 0.52845 0.92582 0.92811 0.76206 0.04517 0.10938 0.23750 1.17434 0.81385 0.75302 0.44309 0.88798 0.79259 0.92364 -0.12310 0.20470 -0.20193 1.17450 0.81396 0.78783 0.26341 0.88307 0.85702 0.76219 0.12400 0.02854 0.17037 1.17441 0.81402 0.75403 0.55140 0.91730 0.76184 0.92728 0.07421 0.23974 0.16584 1.17441 0.81402 0.75404 0.55143 0.91735 0.76171 0.92731 0.07435 0.23944 0.16586 1.17442 0.81415 0.75643 0.52010 0.91299 0.75427 0.93499 0.02340 0.23499 0.09226 1.17442 0.81415 0.75644 0.52009 0.91299 0.75427 0.93499 0.02323 0.23516 0.09222 1.17443 0.81417 0.75639 0.53530 0.93706 0.75380 0.90944 0.14294 0.24012 -0.03068 0.51400 0.24599 0.51143 0.22753 0.48805 0.17036 0.51484 0.24246 0.51484 0.24242 0.51541 0.25232 0.51541 0.25232 0.51536 0.25078 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 N N N C C C C C C C C C C C C C C H H H H H H H H 0.391639 -0.207628 0.107227 -0.453854 0.001094 -0.065515 0.501423 0.376216 -0.626199 -0.486396 -0.044983 -0.277251 -0.280274 0.331828 0.135108 -0.380048 -0.379916 -0.218018 -0.217957 -0.232966 0.240003 0.261048 0.341584 0.242696 0.242739 0.232267 0.232271 0.233863 0.00000 3.06342858e+00 2.52439738e+00 -7.43215579e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7865 6.4164 -0.0019 10.0895 -154.7045 -121.5977 -115.4917 -14.8073 0.0387 0.0380 -24.1065 9.0003 15.1063 -14.8073 0.0387 0.0380 460.8746 91.5425 0.2164 14.7911 57.6971 -0.1039 30.4434 7.5494 0.1167 0.1149 -10505.3415 -1049.5636 -348.6742 -417.5725 1.0299 -152.5688 -0.9550 -0.3853 -0.9138 -2001.8398 -1475.9805 -264.2713 0.2150 -0.2373 -22.9858 0 -1229.3704536 4.717E-9 3.451E-4 -17.9226026,6.6914717,11.2311309,-11.0088784,0.0287868,0.0282441 C01 [X(C14H8N4O1S1)] 3.0634286 2.5243974 -0.0007432 @ 0.000194626 0.000813721 -0.000043595 0.000100512 0.000420965 -0.000462541 0.000512579 -0.000236771 -0.000012485 0.000299943 0.000118845 -0.000070437 -0.000617221 -0.000933501 0.000104170 0.000067340 0.001319263 -0.000402142 0.000259450 0.000117114 0.000076901 -0.000278929 0.000431886 -0.000132035 -0.001031660 -0.000626459 -0.000005320 0.000625184 -0.000604229 -0.000293397 -0.000040815 0.000206441 0.000005423 -0.000060641 0.000090222 0.000010665 0.000028288 -0.000151068 0.000018610 -0.000034499 -0.000028833 -0.000005541 -0.000152706 -0.001018941 0.001207064 0.000017098 0.000016222 -0.000025708 0.000012010 -0.000043570 0.000023246 0.000005199 -0.000000596 0.000062116 0.000002791 -0.000000961 -0.000062503 0.000073935 -0.000003982 0.000001527 -0.000006556 0.000033132 -0.000000477 -0.000030622 0.000072023 -0.000002862 0.000013726 -0.000004935 0.000006454 -0.000009075 0.000012959 0.000045812 -0.000009171 0.000011872 -0.000042814 0.000010539 -0.000000388 0.000031986 0.000011155 0.000001828 -0.000032000 0.000037519 -0.000012259 -0.000000118 272.2409999999998 AuxInfo=1/0/N:20,18,19,16,17,12,13,14,7,11,8,10,15,9,3,4,6,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.2,19.1/rA:28SO1N2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;;s4s7;s1s3s7;s1s8;s3;s7;s11s12;s11;s2s6s10;s14;s14;s16;s17;s18s19;s12;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000131737 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H8N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2409999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,12,13,14,7,11,8,10,15,9,3,4,6,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.2,19.1/rA:28SO1N2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;;s4s7;s1s3s7;s1s8;s3;s7;s11s12;s11;s2s6s10;s14;s14;s16;s17;s18s19;s12;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11206.inp" -scrdir="/scratch/" chk=000131737-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 000131737 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.001317 0.000344 0.012176 0.003673 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.274130e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1460.9680872775 224 524 224 72 72 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 0 272.2409999999998 AuxInfo=1/0/N:20,18,19,16,17,12,13,14,7,11,8,10,15,9,3,4,6,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.2,19.1/rA:28SO1N2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;;s4s7;s1s3s7;s1s8;s3;s7;s11s12;s11;s2s6s10;s14;s14;s16;s17;s18s19;s12;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.262409 0.000000 2.782681 5.952252 0.000000 3.992152 4.070763 4.961941 0.000000 4.621582 3.572377 6.138162 1.420443 0.000000 4.199620 2.370227 6.244446 2.348500 1.307524 0.000000 2.727466 4.811549 2.471122 2.547062 3.843389 4.257609 0.000000 2.688677 3.674403 3.670754 1.384540 2.470797 2.813826 1.446775 0.000000 1.829251 4.744455 1.345093 3.721209 4.825922 4.899544 1.434614 2.377742 0.000000 1.806271 2.420527 3.862093 2.384978 2.820571 2.470073 2.391036 1.402323 2.539427 0.000000 4.035965 7.059010 1.368958 5.319629 6.645013 6.992142 2.802119 4.223515 2.315761 4.790180 0.000000 4.057357 6.188495 2.861446 3.249375 4.665613 5.352842 1.417574 2.615473 2.430686 3.775017 2.460131 0.000000 4.560120 7.181037 2.444747 4.630693 6.037175 6.633659 2.425053 3.829959 2.734990 4.775274 1.429071 1.406342 0.000000 5.236963 8.396141 2.457171 6.814330 8.144826 8.472606 4.301949 5.719382 3.682528 6.211829 1.499851 3.833046 2.542369 0.000000 2.890241 1.257731 5.283124 2.815584 2.465570 1.487940 3.760401 2.496261 3.978597 1.451130 6.241298 5.081041 6.178048 7.657953 0.000000 5.989620 9.137458 3.336233 7.625140 8.943162 9.262641 5.163741 6.548732 4.536023 7.011504 2.530222 4.675521 3.409093 1.417406 8.435869 0.000000 5.985034 9.134588 3.332470 7.626097 8.943844 9.261891 5.163697 6.548245 4.533311 7.008758 2.530236 4.678249 3.412869 1.417404 8.432509 2.448181 0.000000 7.250295 10.448912 4.606002 9.019486 10.344590 10.655024 6.544928 7.939788 5.870361 8.370899 3.828104 6.008664 4.678770 2.454096 9.792987 1.413131 2.825686 0.000000 7.246544 10.446434 4.603299 9.020283 10.345173 10.654379 6.544888 7.939385 5.868282 8.368617 3.828106 6.010758 4.681486 2.454085 9.790114 2.825673 1.413128 2.445706 0.000000 7.806449 11.048702 5.126638 9.644846 10.981879 11.289998 7.139237 8.553979 6.437159 8.976076 4.337118 6.578591 5.202794 2.837309 10.407456 2.450369 2.450377 1.413818 1.413822 0.000000 4.925791 6.633262 3.957117 3.106589 4.496282 5.410515 2.198337 2.958967 3.444652 4.300431 3.454587 1.095843 2.174319 4.714830 5.438561 5.492217 5.496319 6.778270 6.781553 7.341500 0.000000 5.652921 8.226765 3.415172 5.397548 6.817980 7.531484 3.427688 4.769618 3.826688 5.810292 2.177220 2.179437 1.093063 2.735485 7.185767 3.437949 3.444480 4.525952 4.530855 4.986364 2.517879 0.000000 4.818352 5.083779 5.332438 1.020362 2.042319 3.212707 2.863812 2.129783 4.223059 3.339440 5.436078 3.103228 4.505351 6.889136 3.831363 7.683413 7.685847 9.055635 9.057676 9.672907 2.622875 5.098310 0.000000 5.801962 8.819060 3.391229 7.310693 8.590293 8.906147 4.968947 6.273999 4.412713 6.732592 2.738397 4.544357 3.457383 2.179279 8.114305 1.095705 3.440893 2.179112 3.921340 3.442968 5.326547 3.575731 7.378615 0.000000 5.793529 8.813758 3.384628 7.312449 8.591537 8.904743 4.968848 6.273078 4.407738 6.727491 2.738400 4.549327 3.463979 2.179260 8.108081 3.440880 1.095699 3.921346 2.179121 3.442979 5.334045 3.586870 7.383101 4.345732 0.000000 7.955232 11.106522 5.421496 9.725344 11.032241 11.335708 7.304710 8.665776 6.640938 9.078466 4.703980 6.773887 5.490153 3.444327 10.474991 2.175424 3.921132 1.095459 3.439775 2.179904 7.504622 5.302689 9.754191 2.505227 5.016778 0.000000 7.949177 11.102399 5.417429 9.726655 11.033213 11.334638 7.304646 8.665124 6.637683 9.074738 4.703983 6.777177 5.494253 3.444314 10.470231 3.921118 2.175414 3.439773 1.095457 2.179907 7.509874 5.310102 9.757550 5.016771 2.505236 4.347217 0.000000 8.841824 12.094729 6.196962 10.738790 12.077332 12.380043 8.234735 9.648789 7.516883 10.053908 5.432616 7.656933 6.272047 3.932806 11.480085 3.443150 3.443158 2.180296 2.180304 1.095499 8.393004 5.991019 10.755534 4.348051 4.348066 2.512886 2.512895 0.000000 C14H8N4OS 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 0 272.2409999999998 AuxInfo=1/0/N:20,18,19,16,17,12,13,14,7,11,8,10,15,9,3,4,6,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.2,18.2,19.1/rA:28SO1N2NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s5;;s4s7;s1s3s7;s1s8;s3;s7;s11s12;s11;s2s6s10;s14;s14;s16;s17;s18s19;s12;s13;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0376820 0.1374879 0.1269459 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= 9870 NPrTT= 51164 LenC2= 8252 LenP2D= 26863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.92D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1229.05031017409 -1228.29933017686 0.750979997229 -1229.04518267625 -0.745852499395 -1229.29373856205 -0.248555885792 -1229.33503910240 -0.041300540351 -1229.36390039971 -0.028861297313 -1229.36882331446 -0.004922914753 -1229.37020021330 -0.001376898834 -1229.37040688194 -0.000206668642 -1229.37047172271 -0.000064840775 -1229.37049025500 -0.000018532285 -1229.37049431381 -0.000004058809 -1229.37044890110 0.000045412710 -1229.37044872528 0.000000175823 -1229.37044900159 -0.000000276315 -1229.37044921365 -0.000000212055 -1229.37044931424 -0.000000100592 -1229.37044932158 -0.000000007346 -1229.37044932203 -0.000000000448 -1229.37044932209 -0.000000000054 -1229.37044932213 -0.000000000044 -1229.37044932 21 1.224442721404e+03 -5.802234382602e+03 1.887453124599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399986. IVT= 172186 IEndB= 172186 NGot= 402653184 MDV= 84948399 LenX= 84948399 LenY= 84897782 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= 25200 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236426. 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= 25200 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= 1.26D-14 1.15D-09 XBig12= 8.97D+02 1.40D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.26D-14 1.15D-09 XBig12= 3.22D+02 3.87D+00. 84 vectors produced by pass 2 Test12= 1.26D-14 1.15D-09 XBig12= 2.60D+00 2.16D-01. 84 vectors produced by pass 3 Test12= 1.26D-14 1.15D-09 XBig12= 7.02D-03 7.98D-03. 78 vectors produced by pass 4 Test12= 1.26D-14 1.15D-09 XBig12= 3.00D-06 1.74D-04. 25 vectors produced by pass 5 Test12= 1.26D-14 1.15D-09 XBig12= 3.91D-10 1.80D-06. 3 vectors produced by pass 6 Test12= 1.26D-14 1.15D-09 XBig12= 9.39D-14 4.69D-08. 1 vectors produced by pass 7 Test12= 1.26D-14 1.15D-09 XBig12= 1.99D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 443 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.991 9.771 171.829 -0.005 0.072 115.921 640.276 67.969 475.211 -0.135 -0.044 223.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1832.500S 2017-07-16T03:36:57.000+02:00 -88.14891 -18.75916 -14.11786 -14.11372 -14.05915 -14.03950 -10.02331 -10.01254 -10.00507 -9.98601 -9.97913 -9.97464 -9.96973 -9.95210 -9.93662 -9.92489 -9.92486 -9.92302 -9.92293 -9.92243 -7.74948 -5.77161 -5.76720 -5.76024 -1.02002 -0.95971 -0.91884 -0.88809 -0.83244 -0.79563 -0.77823 -0.74472 -0.72346 -0.69533 -0.69141 -0.65314 -0.63607 -0.60894 -0.59990 -0.56294 -0.55998 -0.54029 -0.53465 -0.50079 -0.48321 -0.46671 -0.45003 -0.44971 -0.42639 -0.42319 -0.41570 -0.40216 -0.40145 -0.38980 -0.38587 -0.37349 -0.36777 -0.35094 -0.34885 -0.33886 -0.32311 -0.31995 -0.31956 -0.31315 -0.28282 -0.25826 -0.25514 -0.24293 -0.24264 -0.24149 -0.22709 -0.20833 -0.12471 -0.11725 -0.08980 -0.05675 -0.05373 -0.05192 -0.03755 0.00489 0.01676 0.03007 0.06717 0.07030 0.07304 0.08077 0.08303 0.11087 0.11572 0.12181 0.12842 0.13243 0.13945 0.14510 0.15119 0.16696 0.17159 0.19447 0.19496 0.19975 0.20374 0.21061 0.22232 0.23643 0.24549 0.24679 0.25925 0.26490 0.26829 0.27797 0.27887 0.28924 0.29583 0.29862 0.30564 0.31064 0.31809 0.33053 0.34044 0.34220 0.34456 0.35141 0.35319 0.35939 0.36328 0.36718 0.38474 0.38497 0.39055 0.39137 0.39620 0.40684 0.41162 0.41929 0.41985 0.43763 0.43851 0.44706 0.45306 0.46010 0.46798 0.48354 0.49419 0.50255 0.51100 0.51126 0.52757 0.52927 0.54540 0.55820 0.57824 0.58599 0.59106 0.60083 0.61143 0.62822 0.63580 0.64085 0.64526 0.65233 0.66488 0.67573 0.68499 0.72310 0.73238 0.74576 0.77365 0.77698 0.78559 0.80151 0.82198 0.84690 0.85577 0.90184 0.90241 0.92215 0.93356 0.93643 0.95338 0.98116 0.99729 1.01843 1.02622 1.05888 1.08643 1.09208 1.12139 1.14596 1.14898 1.17324 1.19943 1.23185 1.24313 1.29605 1.36131 1.37057 1.39864 1.46964 1.48439 1.68611 5.06482 5.09187 5.21928 7.52190 22.23983 22.35605 22.45248 22.49250 22.53006 22.53572 22.57771 22.59444 22.61634 22.65091 22.65097 22.68896 22.72778 22.76204 31.30914 31.43230 31.48720 31.51992 41.54079 191.80346 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 N N N C C C C C C C C C C C C C C H H H H H H H H 0.391649 -0.207627 0.107245 -0.453854 0.001096 -0.065515 0.501432 0.376217 -0.626220 -0.486381 -0.045016 -0.277265 -0.280258 0.331846 0.135094 -0.380047 -0.379915 -0.218021 -0.217958 -0.232969 0.240006 0.261046 0.341584 0.242694 0.242736 0.232268 0.232270 0.233863 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 20 S O N N N N C C C C C C C C C C C C C C 0.391649 -0.207627 0.107245 -0.112270 0.001096 -0.065515 0.501432 0.376217 -0.626220 -0.486381 -0.045016 -0.037259 -0.019212 0.331846 0.135094 -0.137353 -0.137179 0.014246 0.014312 0.000894 0.00000 3.09430800e+00 2.48634975e+00 -7.86319065e-03 3.42990767e+02 9.77061109e+00 1.71829498e+02 -5.31351461e-03 7.16269376e-02 1.15920932e+02 -61.6098 -7.9567 -3.4259 -0.0025 -0.0016 -0.0006 7.3577 32.8973 58.2979 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 -61.6086 32.7417 58.2959 75.6740 101.3174 153.3518 158.3717 212.4612 231.4224 254.3615 270.8734 346.2135 363.7568 393.9250 422.5618 432.9298 435.8779 476.8512 499.7249 522.8311 557.4497 562.6947 588.3083 613.7865 630.3715 631.2461 670.6885 671.6317 703.6258 732.0115 739.5921 768.8818 788.3319 788.8789 839.4898 840.2424 852.1565 875.9152 922.9983 970.7200 975.1565 977.6011 988.1847 997.8858 1017.3197 1054.4714 1058.3994 1079.9255 1094.0143 1135.6394 1174.5145 1188.9895 1214.7716 1254.2176 1292.1407 1312.3137 1315.7975 1343.5055 1371.1446 1383.9293 1420.8015 1428.1722 1473.1472 1482.9338 1507.6051 1558.2801 1582.2936 1586.2106 1613.6833 1623.2549 3128.1311 3133.4478 3135.1789 3144.4801 3154.2877 3168.8045 3176.2040 3574.6648 4.0924 7.4469 6.3529 10.3120 7.3699 5.5450 7.6126 7.7180 8.2365 8.1692 6.5347 6.9044 7.0400 2.8123 11.4668 3.7691 11.5226 7.4316 11.3415 10.0654 9.3072 4.0699 10.0058 6.6882 1.1975 8.2379 4.4630 7.4638 1.6744 8.1756 9.6359 2.4060 6.5578 5.0146 1.5208 9.4207 1.2454 9.7635 1.4249 1.3725 1.3878 9.5116 6.0819 1.3292 3.5771 2.9596 4.3043 1.6082 3.6598 1.6083 1.0527 1.1166 3.5640 3.4730 2.8001 1.3608 5.4601 4.3944 7.1344 2.8272 3.5283 2.1872 3.0518 2.7917 6.5096 6.0850 7.1687 6.0133 6.2193 12.1904 1.0848 1.0880 1.0907 1.0927 1.0970 1.1019 1.0961 1.0802 0.0092 0.0047 0.0127 0.0348 0.0446 0.0768 0.1125 0.2053 0.2599 0.3114 0.2825 0.4876 0.5488 0.2571 1.2063 0.4162 1.2898 0.9956 1.6687 1.6211 1.7040 0.7592 2.0404 1.4845 0.2804 1.9340 1.1828 1.9837 0.4884 2.5811 3.1055 0.8380 2.4012 1.8387 0.6315 3.9187 0.5328 4.4135 0.7152 0.7620 0.7775 5.3558 3.4992 0.7798 2.1812 1.9389 2.8409 1.1051 2.5808 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