Gaussian 09 GINC-KIMIK2073 CBGUSER 000115921 EM64L-G09RevD.01 29-Aug-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 252.27449999999982 0 1 AuxInfo=1/0/N:15,16,7,13,14,8,12,17,9,10,11,6,5,3,4,1,2/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2,15.2/rA:31SSNN2N2NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;;;s1s7;s3;s4s9;s1s3s4;s2s7;s9;s10;s13;s14s15;s5s6;s7;s7;s8;s8;s3;s12;s12;s13;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32356.inp" -scrdir="/scratch/" chk=000115921.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 000115921 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R32 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 12 12 13 13 14 14 15 15 16 17 8 11 5 12 9 11 22 10 11 17 17 30 31 8 12 18 19 20 21 10 13 14 23 24 15 25 16 26 16 27 28 29 1.8282 1.7222 1.6742 1.816 1.3713 1.367 1.0112 1.3761 1.3142 1.2919 1.3658 1.0145 1.0143 1.5274 1.5276 1.0978 1.0978 1.0952 1.0953 1.3922 1.3953 1.4051 1.0961 1.0959 1.3988 1.0842 1.4005 1.0853 1.3967 1.0873 1.087 1.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 8 5 9 9 11 10 2 17 17 30 8 8 8 12 12 18 1 1 1 7 7 20 3 3 10 4 4 9 1 1 3 2 2 2 7 7 23 9 9 15 10 10 16 13 13 16 14 14 15 5 5 6 1 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 11 22 22 11 17 30 31 31 12 18 19 18 19 19 7 20 21 20 21 21 10 13 13 9 14 14 3 4 4 7 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 6 29 29 103.5771 90.7231 107.7771 126.1573 126.0655 105.0398 114.2231 121.5937 121.1798 117.2264 110.5337 109.6311 109.635 109.6893 109.6638 107.6369 110.5696 108.7259 108.6951 110.2481 110.2474 108.2967 104.3928 132.2887 123.3185 110.8235 130.0054 119.1712 120.5601 127.4732 111.9667 110.7337 109.1379 109.1334 109.8175 109.8254 108.1444 116.7408 121.8636 121.3956 118.4979 121.052 120.4501 121.2616 119.3108 119.4276 121.01 119.4281 119.5619 126.4479 122.9345 110.6177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 12 5 5 5 11 11 22 22 9 9 22 22 11 11 10 10 2 2 30 30 31 31 12 12 12 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 3 3 13 13 3 3 10 10 4 4 9 9 9 9 25 25 10 10 26 26 13 13 27 27 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 11 11 5 12 12 12 9 9 9 9 11 11 11 11 10 10 11 11 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 20 21 3 4 17 7 23 24 10 13 10 13 1 4 1 4 9 14 1 3 6 29 5 29 5 29 1 20 21 1 20 21 1 20 21 2 23 24 2 23 24 2 23 24 4 14 4 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 -179.997 58.8367 -58.8514 -179.9884 0.0032 -179.9992 -179.9986 -58.9965 58.9923 -0.0081 179.9856 179.9942 -0.0121 -179.9971 0.01 0.0006 -179.9923 0.0018 -179.9979 -179.9995 -0.0072 179.9854 -0.006 179.9514 -0.0563 0.0385 -179.9692 179.8255 -59.9149 59.6048 -59.1381 61.1215 -179.3588 58.8183 179.0779 -61.4024 -179.9827 59.4183 -59.3843 59.0154 -61.5836 179.6139 -58.9927 -179.5917 61.6058 0.004 -179.9962 -179.9904 0.0094 -179.9916 -0.0025 0.0012 179.9903 179.9894 -0.0034 -0.0104 179.9969 -0.0105 179.9999 -179.9997 0.0107 0.0013 179.9985 179.9941 -0.0087 0.0095 -179.9877 179.999 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47368 LenC2= 7352 LenP2D= 22850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.50D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00400 0.00403 0.01399 0.01637 0.02049 0.02071 0.02076 0.02086 0.02100 0.02104 0.02117 0.02118 0.02127 0.02132 0.02139 0.02144 0.02144 0.02388 0.02525 0.03122 0.03837 0.04934 0.04999 0.05029 0.05074 0.05341 0.07901 0.10504 0.11304 0.11364 0.11864 0.13553 0.13618 0.14673 0.16000 0.16000 0.16001 0.16002 0.16007 0.16022 0.16152 0.19565 0.21926 0.22006 0.22137 0.22289 0.22636 0.23266 0.24159 0.24526 0.24603 0.25000 0.25114 0.25761 0.27714 0.29733 0.29820 0.31223 0.33271 0.33925 0.33968 0.34127 0.34187 0.34212 0.34518 0.35146 0.35207 0.35405 0.35637 0.39477 0.40300 0.41729 0.44094 0.45240 0.45354 0.45445 0.45786 0.45848 0.46458 0.48058 0.49465 0.51429 0.53426 0.64648 0.71701 RFO step: Lambda=-4.57165266D-06. 1 2 3 0.00210955 0.00000384 0.00000000 0.00000161 0.00000041 0.00000041 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 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 3.60197 3.40922 3.48105 3.56779 2.66039 2.64909 1.92415 2.67999 2.53165 2.48556 2.62225 1.91778 1.92452 2.90478 2.91061 2.09193 2.09194 2.08058 2.08059 2.71627 2.66064 2.66811 2.08300 2.08300 2.67119 2.06921 2.66805 2.06762 2.69141 2.07018 2.06999 2.08604 1.71318 1.63561 1.86908 2.21391 2.20020 1.82882 2.02734 2.11336 2.07814 2.09168 1.91907 1.91989 1.91990 1.91454 1.91454 1.87545 1.89636 1.86174 1.86177 1.96968 1.96967 1.89842 1.82751 2.31647 2.13921 1.92551 2.26523 2.09245 2.10847 2.20085 1.97387 1.91306 1.86467 1.86484 1.95600 1.95596 1.90487 2.03624 2.13511 2.11184 2.05849 2.10040 2.12429 2.12041 2.08078 2.08199 2.11957 2.08520 2.07842 2.10154 2.19662 1.98503 3.14098 1.01277 -1.01399 3.14146 -0.00028 3.14141 -3.14081 -1.01781 1.01930 -0.00005 3.14157 3.14158 0.00002 3.14156 0.00009 -0.00007 -3.14154 0.00006 -3.14156 -3.14155 -0.00009 3.14144 -0.00003 3.14126 -0.00044 0.00008 3.14157 3.14145 -1.08070 1.08039 -1.03144 1.02960 -3.09250 1.03115 3.09219 -1.02991 3.14132 1.07412 -1.07446 1.02781 -1.03938 3.09521 -1.02834 -3.09554 1.03906 0.00000 -3.14157 3.14156 0.00000 3.14157 -0.00002 0.00001 -3.14158 -3.14156 0.00002 0.00000 3.14158 -0.00001 -3.14159 3.14158 0.00000 0.00000 3.14158 -3.14158 0.00000 0.00000 -3.14158 3.14159 0.00000 -0.00046 -0.00065 0.00068 -0.00042 0.00004 0.00023 0.00007 -0.00023 0.00033 0.00018 -0.00032 0.00005 0.00002 0.00007 0.00005 0.00006 0.00006 0.00009 0.00009 0.00026 0.00013 0.00014 0.00010 0.00010 0.00004 0.00004 0.00003 0.00004 0.00017 0.00004 0.00004 0.00006 -0.00004 0.00003 -0.00009 -0.00001 0.00010 0.00003 -0.00004 -0.00006 0.00026 -0.00021 -0.00011 0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00009 0.00010 0.00009 -0.00003 -0.00003 -0.00003 0.00007 -0.00008 0.00001 0.00002 0.00002 -0.00004 -0.00005 0.00009 -0.00004 0.00009 0.00004 0.00003 -0.00007 -0.00006 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00007 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00005 -0.00004 -0.00001 0.00004 -0.00005 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00006 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 -0.00091 -0.00214 0.00242 -0.00156 -0.00039 -0.00021 -0.00005 -0.00053 -0.00015 0.00036 -0.00094 0.00017 -0.00004 0.00035 0.00028 0.00004 0.00004 0.00000 0.00000 -0.00050 0.00034 0.00016 0.00018 0.00018 -0.00015 0.00003 0.00011 -0.00002 0.00002 0.00006 0.00001 0.00017 0.00165 -0.00116 0.00064 -0.00062 -0.00002 0.00037 -0.00230 -0.00028 0.00182 -0.00154 -0.00010 0.00013 0.00011 0.00014 0.00015 -0.00044 0.00051 0.00045 0.00045 -0.00035 -0.00035 -0.00061 -0.00039 0.00002 0.00037 0.00015 0.00012 -0.00027 -0.00002 0.00079 -0.00077 0.00104 0.00045 0.00045 -0.00056 -0.00056 -0.00073 -0.00013 0.00006 0.00007 0.00003 0.00020 -0.00024 -0.00013 -0.00015 0.00028 0.00012 -0.00032 0.00020 0.00103 -0.00105 0.00002 0.00023 0.00010 0.00036 0.00010 -0.00003 0.00002 -0.00029 -0.00009 -0.00049 -0.00008 -0.00006 -0.00002 0.00001 0.00002 0.00014 -0.00004 0.00007 0.00008 0.00006 -0.00001 -0.00013 -0.00007 0.00002 0.00011 0.00002 0.00004 -0.00004 -0.00008 0.00061 -0.00076 0.00012 0.00080 -0.00056 -0.00027 0.00042 -0.00095 0.00016 -0.00074 0.00106 -0.00003 -0.00092 0.00087 0.00033 -0.00056 0.00123 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00161 -0.00120 0.00208 -0.00119 0.00013 0.00051 0.00017 -0.00043 0.00057 0.00031 -0.00021 0.00003 0.00001 -0.00021 -0.00007 0.00009 0.00008 0.00024 0.00023 0.00064 -0.00007 0.00016 0.00010 0.00010 0.00012 0.00002 -0.00017 0.00006 0.00016 -0.00001 0.00006 -0.00010 -0.00133 0.00022 -0.00086 0.00024 0.00062 -0.00019 -0.00017 -0.00003 0.00065 -0.00062 -0.00044 -0.00004 -0.00003 0.00024 0.00023 0.00006 -0.00050 0.00063 0.00062 -0.00028 -0.00028 -0.00008 0.00059 -0.00040 -0.00019 -0.00012 0.00003 0.00009 -0.00032 -0.00026 0.00058 0.00030 0.00055 0.00045 -0.00039 -0.00037 -0.00046 0.00000 -0.00016 0.00016 -0.00005 0.00013 -0.00008 0.00014 0.00002 -0.00016 0.00000 -0.00005 0.00005 -0.00010 0.00010 0.00000 0.00016 0.00041 -0.00010 -0.00016 0.00027 -0.00003 -0.00001 0.00003 -0.00001 0.00024 0.00017 0.00007 0.00000 -0.00005 -0.00043 0.00011 -0.00026 -0.00025 -0.00018 0.00002 0.00042 0.00028 -0.00006 -0.00015 0.00016 -0.00016 0.00014 0.00002 0.00031 -0.00025 0.00001 0.00030 -0.00026 0.00005 0.00033 -0.00022 0.00008 -0.00056 0.00061 0.00026 -0.00039 0.00079 -0.00009 -0.00074 0.00044 0.00000 -0.00006 0.00006 0.00000 0.00006 0.00004 -0.00002 -0.00004 -0.00006 -0.00005 0.00001 0.00003 0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00252 -0.00334 0.00451 -0.00275 -0.00025 0.00030 0.00012 -0.00096 0.00043 0.00068 -0.00115 0.00020 -0.00003 0.00014 0.00021 0.00013 0.00012 0.00023 0.00023 0.00015 0.00026 0.00032 0.00029 0.00029 -0.00003 0.00005 -0.00006 0.00004 0.00018 0.00005 0.00007 0.00006 0.00032 -0.00094 -0.00022 -0.00039 0.00060 0.00018 -0.00247 -0.00031 0.00247 -0.00216 -0.00055 0.00009 0.00008 0.00038 0.00038 -0.00037 0.00001 0.00108 0.00107 -0.00063 -0.00063 -0.00069 0.00020 -0.00038 0.00018 0.00003 0.00015 -0.00018 -0.00034 0.00053 -0.00019 0.00135 0.00100 0.00090 -0.00095 -0.00093 -0.00119 -0.00013 -0.00010 0.00023 -0.00001 0.00033 -0.00032 0.00002 -0.00014 0.00012 0.00012 -0.00037 0.00025 0.00093 -0.00095 0.00002 0.00039 0.00051 0.00027 -0.00006 0.00023 -0.00001 -0.00030 -0.00006 -0.00050 0.00015 0.00011 0.00005 0.00001 -0.00003 -0.00029 0.00007 -0.00019 -0.00017 -0.00012 0.00001 0.00028 0.00021 -0.00004 -0.00004 0.00018 -0.00012 0.00010 -0.00005 0.00092 -0.00100 0.00013 0.00110 -0.00082 -0.00022 0.00075 -0.00118 0.00024 -0.00130 0.00167 0.00023 -0.00131 0.00166 0.00024 -0.00130 0.00166 0.00001 -0.00004 0.00005 0.00000 0.00004 0.00002 -0.00001 -0.00003 -0.00005 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 3.59945 3.40588 3.48555 3.56505 2.66014 2.64939 1.92427 2.67903 2.53208 2.48624 2.62109 1.91798 1.92450 2.90491 2.91082 2.09205 2.09206 2.08081 2.08082 2.71641 2.66091 2.66843 2.08328 2.08328 2.67116 2.06926 2.66799 2.06766 2.69159 2.07023 2.07006 2.08610 1.71350 1.63467 1.86886 2.21352 2.20080 1.82899 2.02487 2.11305 2.08061 2.08953 1.91852 1.91998 1.91998 1.91492 1.91491 1.87507 1.89637 1.86283 1.86284 1.96905 1.96904 1.89773 1.82771 2.31609 2.13939 1.92554 2.26538 2.09227 2.10813 2.20138 1.97368 1.91441 1.86567 1.86575 1.95505 1.95503 1.90368 2.03612 2.13501 2.11206 2.05848 2.10074 2.12397 2.12043 2.08065 2.08211 2.11969 2.08483 2.07867 2.10247 2.19567 1.98504 3.14138 1.01328 -1.01372 3.14139 -0.00005 3.14140 -3.14111 -1.01787 1.01880 0.00011 -3.14151 -3.14155 0.00002 3.14153 -0.00019 0.00000 3.14146 -0.00012 3.14150 -3.14155 0.00019 -3.14154 -0.00007 3.14122 -0.00026 -0.00003 -3.14152 3.14140 -1.07978 1.07939 -1.03131 1.03070 -3.09332 1.03093 3.09294 -1.03109 3.14156 1.07283 -1.07280 1.02805 -1.04069 3.09687 -1.02810 -3.09684 1.04072 0.00000 3.14158 -3.14157 0.00000 -3.14158 0.00001 -0.00001 3.14158 3.14157 -0.00001 0.00001 -3.14158 0.00000 3.14158 -3.14158 0.00000 -0.00001 -3.14159 3.14158 0.00000 0.00000 3.14158 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000681 0.000117 0.007723 0.002111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.623229e-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 R32 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 12 12 13 13 14 14 15 15 16 17 8 11 5 12 9 11 22 10 11 17 17 30 31 8 12 18 19 20 21 10 13 14 23 24 15 25 16 26 16 27 28 29 1.9061 1.8041 1.8421 1.888 1.4078 1.4018 1.0182 1.4182 1.3397 1.3153 1.3876 1.0148 1.0184 1.5371 1.5402 1.107 1.107 1.101 1.101 1.4374 1.408 1.4119 1.1023 1.1023 1.4135 1.095 1.4119 1.0941 1.4242 1.0955 1.0954 1.1039 -DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 8 5 9 9 11 10 2 17 17 30 8 8 8 12 12 18 1 1 1 7 7 20 3 3 10 4 4 9 1 1 3 2 2 2 7 7 23 9 9 15 10 10 16 13 13 16 14 14 15 5 5 6 1 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 11 22 22 11 17 30 31 31 12 18 19 18 19 19 7 20 21 20 21 21 10 13 13 9 14 14 3 4 4 7 23 24 23 24 24 15 25 25 16 26 26 16 27 27 15 28 28 6 29 29 98.1579 93.7134 107.0902 126.8478 126.062 104.7835 116.1579 121.0864 119.0689 119.8447 109.9544 110.0014 110.0022 109.6949 109.6948 107.4552 108.6533 106.6699 106.6716 112.8546 112.8538 108.7716 104.7086 132.7237 122.5677 110.3235 129.7882 119.8884 120.8065 126.0992 113.0943 109.6103 106.8375 106.8476 112.0703 112.0685 109.1413 116.6681 122.3326 120.9993 117.9428 120.3443 121.7129 121.4907 119.2202 119.2891 121.4423 119.473 119.0847 120.4093 125.8569 113.7337 -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 = 0.0003|-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 = -0.0001|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 12 5 5 5 11 11 22 22 9 9 22 22 11 11 10 10 2 2 30 30 31 31 12 12 12 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 3 3 13 13 3 3 10 10 4 4 9 9 9 9 25 25 10 10 26 26 13 13 27 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 8 8 8 11 11 5 12 12 12 9 9 9 9 11 11 11 11 10 10 11 11 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 20 21 3 4 17 7 23 24 10 13 10 13 1 4 1 4 9 14 1 3 6 29 5 29 5 29 1 20 21 1 20 21 1 20 21 2 23 24 2 23 24 2 23 24 4 14 4 14 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 179.9651 58.0276 -58.0973 179.9923 -0.0159 179.9895 -179.9553 -58.316 58.4015 -0.0028 -180.0013 -180.0005 0.001 179.9982 0.0053 -0.0041 180.0031 0.0034 180.0018 -179.9977 -0.0053 -180.0089 -0.0019 179.9809 -0.0253 0.0048 -180.0014 179.992 -61.9193 61.9018 -59.0969 58.9917 -177.1872 59.0806 177.1693 -59.0096 179.9846 61.5428 -61.5623 58.8894 -59.5524 177.3426 -58.9194 -177.3612 59.5338 -0.0003 180.0011 -180.0016 -0.0003 -180.0013 -0.0009 0.0005 180.0009 180.0017 0.0011 0.0 -180.0005 -0.0005 180.0002 -180.0009 -0.0002 0.0 -180.0004 180.0005 0.0001 0.0003 180.0007 -180.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.27449999999982 AuxInfo=1/0/N:15,16,7,13,14,8,12,17,9,10,11,6,5,3,4,1,2/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2,15.2/rA:31SSNN2N2NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;;;s1s7;s3;s4s9;s1s3s4;s2s7;s9;s10;s13;s14s15;s5s6;s7;s7;s8;s8;s3;s12;s12;s13;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.509850 0.000000 2.688683 8.129292 0.000000 2.728958 7.130249 2.222607 0.000000 6.621317 1.674194 9.086983 7.739661 0.000000 8.988825 3.831230 11.415570 9.947011 2.372969 0.000000 2.763649 2.756048 5.375224 4.560815 3.909193 6.281687 0.000000 1.828225 4.136837 4.102471 3.040910 4.984587 7.318356 1.527442 0.000000 3.854936 9.081018 1.371302 2.278981 9.871107 12.136457 6.366801 4.952905 0.000000 3.828906 8.506225 2.183498 1.376079 9.093130 11.270312 5.918158 4.406661 1.392164 0.000000 1.722236 6.889335 1.367041 1.314196 7.765088 10.077303 4.159838 2.790486 2.212233 2.135240 0.000000 4.146573 1.815998 6.608720 5.391041 2.485460 4.844315 1.527640 2.510712 7.441354 6.764363 5.300247 0.000000 5.176291 10.471991 2.530289 3.608871 11.263342 13.520272 7.749642 6.347141 1.395330 2.453385 3.589848 8.836624 0.000000 5.172948 9.481629 3.517811 2.520683 9.879144 11.933854 7.029732 5.502363 2.412325 1.405094 3.516754 7.688246 2.844132 0.000000 6.212278 11.255609 3.716331 4.150659 11.883434 14.055042 8.604607 7.126158 2.379043 2.790734 4.521562 9.538203 1.398757 2.434700 0.000000 6.213234 10.818160 4.094116 3.737634 11.264634 13.332951 8.297730 6.774764 2.751916 2.411112 4.495600 9.038702 2.436207 1.400490 1.396734 0.000000 7.826438 2.499346 10.339627 9.030011 1.291892 1.365819 5.077599 6.241800 11.150988 10.384718 9.029641 3.731527 12.544482 11.165350 13.174874 12.552780 0.000000 2.937292 2.932430 5.552568 4.996785 4.249526 6.566297 1.097804 2.159852 6.627106 6.307236 4.447213 2.160768 7.978441 7.474826 8.907202 8.692308 5.314157 0.000000 2.934475 2.931843 5.550376 4.996423 4.249029 6.565700 1.097823 2.159916 6.625578 6.306673 4.445580 2.160457 7.976739 7.474857 8.906064 8.691942 5.313604 1.772201 0.000000 2.414038 4.446836 4.277023 2.922568 5.078739 7.329707 2.165761 1.095224 4.953338 4.252863 2.959582 2.755641 6.327182 5.219372 6.987640 6.524915 6.345854 2.505145 3.070341 0.000000 2.413670 4.445099 4.276745 2.922389 5.075695 7.326260 2.165813 1.095304 4.953075 4.252680 2.959260 2.753168 6.326866 5.219258 6.987324 6.524709 6.342945 3.070377 2.507067 1.775502 0.000000 2.915011 8.419248 1.011196 3.188708 9.518990 11.878501 5.678453 4.588387 2.130551 3.168792 2.125776 7.035415 2.914780 4.455888 4.257330 4.870560 10.736787 5.739588 5.736699 4.872004 4.871732 0.000000 4.449145 2.409222 6.736100 5.339835 2.629334 4.827601 2.161110 2.745492 7.459641 6.681422 5.406972 1.096075 8.841260 7.503767 9.453633 8.869803 3.868092 2.503220 3.067705 2.535217 3.092065 7.241539 0.000000 4.446976 2.409067 6.733890 5.339093 2.629181 4.827362 2.161111 2.745284 7.457854 6.680467 5.405241 1.095942 8.839284 7.503374 9.452112 8.869006 3.867940 3.067872 2.503043 3.095482 2.532298 7.238862 1.775001 0.000000 5.569850 11.017016 2.891885 4.450155 11.924710 14.225300 8.265062 6.950800 2.172460 3.436490 4.161238 9.461211 1.084177 3.928302 2.170710 3.423327 13.190864 8.415298 8.413043 7.008892 7.008510 2.898320 9.523635 9.521204 0.000000 5.579766 9.319588 4.356637 2.852237 9.535295 11.468797 7.056590 5.554894 3.404484 2.173778 4.063784 7.504468 3.929371 1.085290 3.417275 2.163284 10.803128 7.573093 7.573814 5.172161 5.172141 5.340811 7.239058 7.239410 5.013547 0.000000 7.225566 12.333817 4.649416 5.236981 12.970735 15.139667 9.670251 8.200931 3.370814 3.877957 5.558534 10.622495 2.151237 3.412720 1.087301 2.150676 14.262167 9.952064 9.950796 8.064620 8.064279 5.058401 10.536622 10.534969 2.495940 4.305354 0.000000 7.225870 11.620519 5.178818 4.654218 11.954422 13.937075 9.183059 7.655626 3.838865 3.397822 5.520184 9.819482 3.413837 2.153799 2.151861 1.086993 13.232719 9.609308 9.609277 7.346860 7.346700 5.955239 9.596904 9.596440 4.313466 2.484599 2.467234 0.000000 8.157380 2.648530 10.762462 9.635964 2.108292 2.037570 5.398709 6.719021 11.671114 11.007148 9.499284 4.247191 13.065840 11.877988 13.784808 13.248687 1.105730 5.502287 5.501708 6.912457 6.910149 11.067729 4.515599 4.515478 13.644511 11.589833 14.869469 13.980847 0.000000 9.887598 4.571412 12.358648 10.935789 3.274733 1.014500 7.151006 8.256432 13.110620 12.266031 11.030083 5.760047 14.497865 12.944198 15.053104 14.342810 2.084828 7.377928 7.377490 8.290010 8.286883 12.790932 5.775811 5.775817 15.185553 12.483246 16.138560 14.951062 2.293038 0.000000 9.078731 4.298576 11.377828 9.757408 2.663966 1.014291 6.468787 7.328869 11.995626 11.039094 10.019175 4.962112 13.361067 11.595096 13.800688 12.994853 2.080552 6.840308 6.839865 7.252499 7.248703 11.917236 4.814944 4.814852 14.124207 11.051472 14.877649 13.534076 2.969846 1.731920 0.000000 1.3296081 0.0966206 0.0902281 -13.97883 -9.97976 -9.96310 -9.93562 -9.92662 -9.91721 -9.91015 -9.90513 -9.90347 -9.89583 -9.89326 -9.89165 -7.70222 -7.69080 -5.72557 -5.71914 -5.71471 -5.71135 -5.70908 -5.69823 -0.96366 -0.88484 -0.82384 -0.81983 -0.78289 -0.75957 -0.72645 -0.68218 -0.67066 -0.64772 -0.59534 -0.57656 -0.55577 -0.54669 -0.53610 -0.52855 -0.49483 -0.48959 -0.45554 -0.43811 -0.43007 -0.42037 -0.41297 -0.40988 -0.39857 -0.38525 -0.38491 -0.37421 -0.35535 -0.34398 -0.32444 -0.32039 -0.31292 -0.31100 -0.30679 -0.30314 -0.29154 -0.27531 -0.24835 -0.24123 -0.21732 -0.20894 -0.19996 -0.18282 -0.15610 -0.04022 -0.00928 -0.00779 -0.00490 0.01053 0.02362 0.04634 0.05744 0.06707 0.09409 0.09624 0.10358 0.10944 0.13063 0.13166 0.14048 0.14183 0.14838 0.15351 0.15953 0.16315 0.18633 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2.401435 2.816593 4.584628 9.527156 1.413535 2.473796 0.000000 6.350559 10.822101 4.164898 3.787933 11.368970 13.357168 8.288614 6.751935 2.789758 2.419720 4.553589 8.961926 2.475833 1.411870 1.424231 0.000000 8.123924 2.694359 10.667083 9.196150 1.315302 1.387632 5.325470 6.503131 11.428086 10.571123 9.303446 3.983080 12.826743 11.273842 13.386339 12.680803 0.000000 2.965075 2.969972 5.663515 4.965970 4.470430 6.771851 1.107000 2.179978 6.720650 6.334067 4.490912 2.178756 8.097913 7.469660 8.989235 8.717708 5.546155 0.000000 2.964933 2.970253 5.663810 4.966675 4.471137 6.772765 1.107005 2.179991 6.721173 6.334799 4.491275 2.178759 8.098450 7.470548 8.989941 8.718565 5.547002 1.784960 0.000000 2.459537 4.570537 4.260158 2.789441 5.380136 7.595398 2.211248 1.100995 4.904527 4.153401 2.906359 2.818618 6.285577 5.098890 6.916244 6.418435 6.665661 2.552561 3.116279 0.000000 2.459564 4.570627 4.260713 2.790715 5.380549 7.596021 2.211241 1.100999 4.905352 4.154549 2.907056 2.818467 6.286377 5.100167 6.917222 6.419604 6.666205 3.116269 2.552676 1.790125 0.000000 3.014013 8.609423 1.018216 3.257157 9.878213 12.199230 5.813130 4.684260 2.176693 3.246997 2.163883 7.157431 2.981772 4.545584 4.335469 4.957780 11.113311 5.895107 5.895194 4.886779 4.887083 0.000000 4.568192 2.446454 6.849500 5.304918 2.804972 4.974069 2.205255 2.805330 7.526136 6.669446 5.475120 1.102275 8.911387 7.432382 9.467901 8.818349 4.067412 2.543194 3.110295 2.656073 3.204515 7.396641 0.000000 4.568157 2.446598 6.849870 5.305780 2.806003 4.975238 2.205232 2.805460 7.526773 6.670351 5.475557 1.102275 8.912048 7.433518 9.468775 8.819430 4.068444 3.110270 2.543051 3.204952 2.656046 7.396802 1.796335 0.000000 5.737778 11.203745 2.950754 4.540893 12.246743 14.488205 8.404775 7.045094 2.197816 3.496148 4.241874 9.559573 1.094980 3.994042 2.188921 3.470149 13.536231 8.589939 8.590349 7.005711 7.006354 2.979114 9.646171 9.646685 0.000000 5.683743 9.225295 4.431431 2.875911 9.533464 11.392624 6.962475 5.467887 3.462001 2.179787 4.107959 7.337337 3.993220 1.094137 3.472383 2.194215 10.827444 7.509507 7.510507 5.021462 5.022873 5.426047 7.100114 7.101440 5.088176 0.000000 7.385082 12.421149 4.716831 5.311636 13.165412 15.254839 9.732411 8.233161 3.400089 3.911816 5.631277 10.622101 2.170266 3.455076 1.095492 2.180624 14.480359 10.052093 10.052794 8.002545 8.003494 5.145468 10.558426 10.559298 2.512324 4.365542 0.000000 7.370928 11.603743 5.258613 4.713127 12.022364 13.915484 9.164437 7.629926 3.884877 3.415969 5.588033 9.724423 3.455485 2.171429 2.178312 1.095391 13.323998 9.625805 9.626743 7.241556 7.242781 6.050406 9.524511 9.525710 4.358972 2.526068 2.492637 0.000000 8.470291 2.875892 11.123713 9.824464 2.156285 2.092159 5.675046 7.000919 11.984600 11.224729 9.798288 4.519133 13.391526 12.018193 14.038888 13.414212 1.103884 5.768080 5.768906 7.246569 7.247102 11.483701 4.726911 4.727746 14.039280 11.641077 15.134318 14.109329 0.000000 10.174781 4.792958 12.649397 11.046092 3.264484 1.014847 7.391322 8.488511 13.330428 12.381495 11.267322 5.985655 14.714497 12.960216 15.179237 14.371941 2.099921 7.619355 7.620392 8.571869 8.572608 13.142651 5.938059 5.939297 15.473794 12.405398 16.266019 14.928816 2.360168 0.000000 9.238033 4.386553 11.520803 9.743065 2.559888 1.018413 6.566966 7.428569 12.069826 11.021394 10.120705 5.050092 13.424770 11.485860 13.781920 12.892200 2.082285 6.936280 6.937174 7.409445 7.410061 12.110989 4.856323 4.857581 14.248436 10.861178 14.856232 13.386730 3.004363 1.759477 0.000000 1.1499121 0.0946973 0.0876393 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47368 LenC2= 7291 LenP2D= 22576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.03D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1441.27750467340 -1441.26346679643 0.014037876973 -1441.56308708135 -0.299620284924 -1441.55133898498 0.011748096378 -1441.62811439098 -0.076775406007 -1441.63172690549 -0.003612514506 -1441.63265238408 -0.000925478589 -1441.63274026669 -0.000087882615 -1441.63276217501 -0.000021908320 -1441.63277879431 -0.000016619301 -1441.63277872637 0.000000067945 -1441.63277892377 -0.000000197403 -1441.63277916168 -0.000000237908 -1441.63277917698 -0.000000015296 -1441.63277917830 -0.000000001327 -1441.63277917845 -0.000000000146 -1441.63277917847 -0.000000000016 -1441.63277918 17 1.437863564198e+03 -5.939409416324e+03 1.788067534788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10477508e+00 -3.23198768e-01 -1.20440888e-03 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 16 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019012734 -0.042061717 -0.000027418 -0.031359269 -0.063849269 0.000079339 -0.006772236 -0.037301222 -0.000073008 0.028208741 0.026785760 0.000058809 0.030673183 0.061318239 -0.000071146 0.006821260 0.019791849 -0.000006908 -0.004123704 -0.005388778 -0.000037893 0.010421897 0.018603084 -0.000026179 -0.026711394 -0.012308496 -0.000039877 -0.009950260 0.039011826 0.000055713 0.003922124 0.005183960 0.000034782 -0.029305241 -0.001886985 0.000121216 -0.003451064 -0.005600838 -0.000024799 0.002299690 0.007564648 0.000005166 -0.013996830 -0.010601244 -0.000013387 0.006039317 0.014432623 0.000031325 0.026718785 -0.012067239 -0.000007875 0.000976782 -0.004654747 0.004505623 0.000953970 -0.004668898 -0.004502375 -0.002890104 0.003517847 0.003245871 -0.002853309 0.003512453 -0.003200224 -0.000584504 -0.006478850 -0.000013143 0.003608515 0.003315686 0.003900988 0.003579553 0.003342107 -0.003980548 -0.004357459 -0.006216233 -0.000011091 0.004704798 0.004565508 0.000014289 -0.005744658 -0.000427237 -0.000009272 -0.002809998 0.004947811 0.000001065 0.001035215 -0.002646194 0.000000809 -0.000139415 -0.002951464 -0.000001408 -0.003927118 0.003216012 -0.000008444 0.063849269 0.015086837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1441.66388872578 -1441.66391137188 -0.000022646099 -1441.66389769062 0.000013681253 -1441.66391603508 -0.000018344452 -1441.66391688018 -0.000000845108 -1441.66391688834 -0.000000008157 -1441.66391689744 -0.000000009095 -1441.66391689793 -0.000000000490 -1441.66391689798 -0.000000000055 -1441.66391689799 -0.000000000006 -1441.66391690 10 1.436389221840e+03 -5.882119118846e+03 1.760435945098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.101231 -88.086039 -14.056014 -14.017869 -13.996398 -13.988616 -9.988710 -9.969105 -9.946083 -9.932439 -9.927731 -9.919390 -9.911864 -9.911148 -9.903919 -9.901469 -9.900021 -7.702633 -7.685701 -5.726087 -5.720670 -5.711783 -5.710011 -5.704938 -5.693547 -0.939130 -0.866384 -0.809536 -0.790498 -0.770947 -0.748192 -0.712533 -0.674213 -0.667215 -0.638423 -0.583964 -0.570636 -0.549577 -0.542829 -0.533650 -0.527371 -0.492040 -0.487182 -0.452435 -0.432698 -0.422430 -0.418086 -0.398780 -0.397466 -0.394205 -0.387650 -0.378545 -0.368266 -0.353666 -0.333639 -0.325766 -0.322707 -0.312560 -0.309862 -0.302719 -0.299084 -0.293117 -0.272685 -0.236945 -0.233668 -0.222914 -0.211099 -0.202635 -0.185898 -0.162511 -0.045640 -0.031529 -0.019026 -0.015765 -0.014878 0.011818 0.017773 0.042486 0.061068 0.071800 0.095093 0.099343 0.102538 0.115885 0.122602 0.132955 0.134005 0.142260 0.149269 0.154117 0.154553 0.170859 0.186799 0.190141 0.191334 0.201484 0.210689 0.218131 0.225497 0.232888 0.252352 0.258692 0.268461 0.269257 0.282879 0.283258 0.290214 0.297959 0.301199 0.311814 0.316940 0.317689 0.330974 0.333360 0.337608 0.340980 0.347373 0.364836 0.373271 0.375100 0.375929 0.384929 0.403881 0.404827 0.415809 0.422914 0.433463 0.433775 0.434687 0.449108 0.461600 0.470301 0.474525 0.477164 0.487202 0.505302 0.518103 0.522322 0.562708 0.564996 0.590180 0.591894 0.598324 0.604953 0.611113 0.613758 0.624125 0.635889 0.643353 0.649241 0.655735 0.691054 0.704746 0.714889 0.739412 0.765758 0.814924 0.819375 0.826834 0.856683 0.873644 0.911636 0.913474 0.916990 0.926172 0.944806 0.973276 0.977458 0.986576 1.005274 1.011141 1.017814 1.063137 1.080860 1.099666 1.112353 1.122100 1.130015 1.145360 1.162102 1.190339 1.206161 1.267565 1.270903 1.309092 1.390590 1.432429 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1.79605 1.81123 0.21206 0.21127 0.20915 0.57359 0.66940 0.86031 0.28615 0.55438 0.93610 0.74109 1.22730 0.97819 1.00830 1.09187 0.85797 1.78913 1.79064 1.81375 0.21255 0.21273 0.20922 0.57670 0.59298 0.88805 0.36269 0.43887 0.99098 1.15913 0.83112 0.82580 0.73862 0.96198 0.99615 1.16483 0.08734 0.18746 0.46422 1.15977 0.83029 0.88184 0.77576 1.02575 0.98264 0.91058 0.14189 0.01097 0.31237 1.16004 0.83018 0.89520 0.86331 0.97816 0.90820 0.93733 0.11312 0.29849 0.35538 1.15908 0.83146 0.82333 0.69836 0.97527 0.96382 1.20941 0.17817 0.19042 0.54960 1.17425 0.81426 0.71872 0.63061 0.83633 0.89045 0.94335 0.04054 0.13452 0.15462 1.17438 0.81414 0.72580 0.77630 0.81409 0.83502 0.97360 0.07705 0.11814 0.31104 1.17433 0.81400 0.76106 0.29437 0.92433 0.83537 0.83595 -0.11707 -0.01223 0.21104 1.17434 0.81396 0.76264 0.38872 0.83639 0.93737 0.82446 0.00715 0.00598 0.22825 1.17439 0.81418 0.77183 0.47602 0.83318 0.88081 0.83972 0.01043 0.14394 0.23925 1.17436 0.81417 0.72091 0.77300 0.78529 0.88576 0.96234 0.08612 0.13993 0.29871 1.17433 0.81417 0.74588 0.53197 0.89850 0.93484 0.79716 0.06180 0.14003 0.25852 1.17437 0.81409 0.75176 0.55061 0.92334 0.92914 0.76403 0.03792 0.15543 0.23970 1.17441 0.81419 0.75441 0.52370 0.93509 0.90010 0.76593 0.13762 -0.04428 0.25447 1.17441 0.81418 0.75331 0.52210 0.90952 0.92668 0.76959 0.00713 0.09401 0.25842 1.17444 0.81462 0.78062 0.35559 0.89496 0.88421 0.78309 0.06266 0.13925 0.20489 0.50995 0.26278 0.50995 0.26280 0.50780 0.20696 0.50781 0.20701 0.48873 0.19721 0.50917 0.22561 0.50918 0.22564 0.51443 0.25287 0.51303 0.24196 0.51587 0.26069 0.51586 0.26006 0.51273 0.27225 0.49410 0.18873 0.48842 0.18775 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S N N N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.218020 0.217004 -0.416635 -0.031863 -0.339398 -0.578910 -0.337654 -0.619562 0.278840 0.020746 -0.183747 -0.640600 -0.357200 -0.340385 -0.215625 -0.229350 -0.094330 0.227274 0.227244 0.285234 0.285172 0.314062 0.265222 0.265184 0.232703 0.245011 0.223440 0.224078 0.215021 0.317173 0.323830 0.00000 8.31513226e-01 -1.75112944e-01 8.41437066e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1135 -0.4451 0.0021 2.1599 -59.9800 -103.4043 -122.0196 19.0866 0.0195 0.0001 35.1546 -8.2696 -26.8850 19.0866 0.0195 0.0001 293.5622 83.0061 -0.0496 -52.7770 112.0176 0.2651 -45.5431 20.3012 -0.0011 0.0301 -7807.4058 -1133.8732 -155.4194 1154.8833 2.2012 211.1476 -0.1012 -0.0607 -0.0973 -2041.2206 -2621.8505 -260.1964 0.1471 -0.0012 12.2046 0 -1441.6639169 7.618E-9 2.299E-4 26.136594,-6.1482645,-19.9883295,14.1904396,0.0144679,0.0000657 C01 [X(C11H14N4S2)] 0.8315132 -0.1751129 0.0008414 @ -0.000198841 0.000617845 -0.000001312 -0.000694122 -0.000409634 -0.000001813 -0.000153095 -0.000188791 -0.000006569 -0.000297465 0.000369375 -0.000010710 0.000140110 0.000575597 0.000000161 -0.000527575 -0.000422306 0.000004045 -0.000017647 0.000062595 -0.000000406 -0.000540286 -0.000484574 -0.000000469 0.000023167 -0.000090144 0.000002963 0.000438133 0.000054088 0.000002589 0.000815491 -0.000484254 0.000013339 0.000651558 -0.000398350 0.000003403 -0.000127268 -0.000040274 0.000000217 -0.000038954 0.000099745 0.000000429 -0.000052850 -0.000071634 0.000000637 0.000062939 0.000062574 -0.000000077 0.000456953 0.000302108 -0.000007717 0.000000419 -0.000067216 0.000025104 0.000000926 -0.000068375 -0.000023642 0.000063116 0.000125332 0.000034371 0.000062636 0.000125196 -0.000033347 -0.000069397 -0.000055786 -0.000001436 -0.000108939 0.000105104 0.000036648 -0.000104470 0.000105155 -0.000037227 -0.000011126 -0.000041974 -0.000000261 -0.000001313 0.000047244 -0.000000145 -0.000035893 -0.000008189 -0.000000273 0.000011034 0.000053151 -0.000000318 -0.000007203 -0.000080500 0.000002613 0.000053274 0.000073706 -0.000000814 0.000206689 0.000133187 0.000000015 252.27449999999982 AuxInfo=1/0/N:15,16,7,13,14,8,12,17,9,10,11,6,5,3,4,1,2/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2,15.2/rA:31SSNN2N2NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;;;s1s7;s3;s4s9;s1s3s4;s2s7;s9;s10;s13;s14s15;s5s6;s7;s7;s8;s8;s3;s12;s12;s13;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000115921 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14N4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.27449999999982 0 1 AuxInfo=1/0/N:15,16,7,13,14,8,12,17,9,10,11,6,5,3,4,1,2/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2,15.2/rA:31SSNN2N2NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;;;s1s7;s3;s4s9;s1s3s4;s2s7;s9;s10;s13;s14s15;s5s6;s7;s7;s8;s8;s3;s12;s12;s13;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31469.inp" -scrdir="/scratch/" chk=000115921-Freq.chk nprocshared=12 mem=21GB #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 000115921 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 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000808 0.000229 0.009143 0.002787 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.435340e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1243.6300420622 214 488 214 70 70 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.27449999999982 AuxInfo=1/0/N:15,16,7,13,14,8,12,17,9,10,11,6,5,3,4,1,2/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2,15.2/rA:31SSNN2N2NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;;;s1s7;s3;s4s9;s1s3s4;s2s7;s9;s10;s13;s14s15;s5s6;s7;s7;s8;s8;s3;s12;s12;s13;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.595540 0.000000 2.794690 8.272653 0.000000 2.810248 7.120510 2.287622 0.000000 6.914313 1.842090 9.396836 7.884486 0.000000 9.252163 4.016343 11.681742 10.044750 2.345897 0.000000 2.805380 2.808693 5.466829 4.507665 4.146082 6.491891 0.000000 1.906080 4.203764 4.165484 2.974685 5.231976 7.529356 1.537140 0.000000 3.985847 9.191317 1.407819 2.343791 10.127041 12.337220 6.433535 4.990802 0.000000 3.955422 8.537036 2.252914 1.418189 9.256671 11.373928 5.916871 4.388242 1.437387 0.000000 1.804081 6.972302 1.401837 1.339691 8.022804 10.294050 4.189777 2.804240 2.259879 2.185323 0.000000 4.210521 1.887994 6.684300 5.310473 2.721820 5.046028 1.540227 2.520130 7.474094 6.717642 5.322206 0.000000 5.324581 10.598892 2.579518 3.681998 11.522930 13.717341 7.836375 6.398754 1.407952 2.495434 3.652115 8.879158 0.000000 5.300019 9.458728 3.595607 2.562720 9.963138 11.945464 6.993054 5.458535 2.466202 1.411903 3.572166 7.587676 2.899093 0.000000 6.360747 11.329480 3.776669 4.216810 12.071540 14.168901 8.651453 7.146123 2.401435 2.816593 4.584628 9.527156 1.413535 2.473796 0.000000 6.350558 10.822101 4.164897 3.787932 11.368971 13.357168 8.288613 6.751935 2.789758 2.419720 4.553589 8.961926 2.475832 1.411870 1.424231 0.000000 8.123925 2.694360 10.667084 9.196151 1.315302 1.387632 5.325471 6.503131 11.428087 10.571124 9.303446 3.983080 12.826743 11.273842 13.386340 12.680803 0.000000 2.965075 2.969972 5.663515 4.965970 4.470430 6.771851 1.106999 2.179977 6.720649 6.334067 4.490912 2.178756 8.097913 7.469659 8.989235 8.717708 5.546155 0.000000 2.964934 2.970253 5.663811 4.966676 4.471137 6.772765 1.107005 2.179991 6.721174 6.334799 4.491276 2.178759 8.098451 7.470548 8.989941 8.718565 5.547002 1.784960 0.000000 2.459536 4.570538 4.260157 2.789441 5.380137 7.595399 2.211247 1.100995 4.904526 4.153401 2.906358 2.818619 6.285577 5.098889 6.916243 6.418435 6.665662 2.552561 3.116279 0.000000 2.459563 4.570628 4.260712 2.790715 5.380550 7.596021 2.211240 1.100999 4.905352 4.154549 2.907056 2.818468 6.286377 5.100167 6.917222 6.419603 6.666206 3.116268 2.552676 1.790124 0.000000 3.014013 8.609423 1.018217 3.257157 9.878213 12.199230 5.813130 4.684260 2.176693 3.246996 2.163883 7.157432 2.981772 4.545584 4.335468 4.957779 11.113312 5.895107 5.895194 4.886778 4.887082 0.000000 4.568193 2.446454 6.849500 5.304919 2.804972 4.974069 2.205256 2.805331 7.526136 6.669446 5.475120 1.102275 8.911388 7.432382 9.467901 8.818349 4.067413 2.543194 3.110296 2.656073 3.204515 7.396642 0.000000 4.568157 2.446598 6.849871 5.305781 2.806003 4.975238 2.205233 2.805460 7.526774 6.670352 5.475557 1.102275 8.912049 7.433518 9.468776 8.819431 4.068444 3.110270 2.543051 3.204953 2.656047 7.396802 1.796336 0.000000 5.737778 11.203745 2.950754 4.540893 12.246744 14.488206 8.404774 7.045094 2.197816 3.496148 4.241875 9.559573 1.094981 3.994043 2.188921 3.470149 13.536232 8.589939 8.590349 7.005711 7.006354 2.979114 9.646171 9.646686 0.000000 5.683743 9.225295 4.431430 2.875911 9.533464 11.392624 6.962475 5.467887 3.462002 2.179788 4.107959 7.337337 3.993221 1.094137 3.472383 2.194216 10.827444 7.509506 7.510508 5.021462 5.022873 5.426048 7.100114 7.101440 5.088178 0.000000 7.385082 12.421149 4.716831 5.311636 13.165412 15.254839 9.732411 8.233161 3.400089 3.911815 5.631277 10.622101 2.170265 3.455077 1.095492 2.180624 14.480359 10.052092 10.052795 8.002545 8.003493 5.145467 10.558426 10.559299 2.512324 4.365543 0.000000 7.370928 11.603743 5.258613 4.713127 12.022364 13.915485 9.164437 7.629926 3.884877 3.415969 5.588033 9.724423 3.455485 2.171429 2.178312 1.095392 13.323999 9.625805 9.626743 7.241556 7.242782 6.050406 9.524512 9.525711 4.358972 2.526068 2.492637 0.000000 8.470291 2.875892 11.123712 9.824464 2.156285 2.092159 5.675046 7.000919 11.984599 11.224729 9.798287 4.519132 13.391526 12.018192 14.038888 13.414211 1.103884 5.768079 5.768905 7.246569 7.247102 11.483701 4.726910 4.727746 14.039280 11.641076 15.134318 14.109328 0.000000 10.174781 4.792958 12.649397 11.046093 3.264483 1.014847 7.391323 8.488511 13.330428 12.381495 11.267322 5.985655 14.714497 12.960216 15.179238 14.371941 2.099921 7.619355 7.620392 8.571870 8.572609 13.142651 5.938059 5.939297 15.473795 12.405398 16.266019 14.928817 2.360169 0.000000 9.238034 4.386554 11.520803 9.743066 2.559888 1.018414 6.566967 7.428569 12.069826 11.021394 10.120706 5.050093 13.424771 11.485860 13.781920 12.892200 2.082285 6.936280 6.937174 7.409446 7.410062 12.110990 4.856323 4.857582 14.248437 10.861177 14.856232 13.386731 3.004363 1.759477 0.000000 C11H14N4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.27449999999982 AuxInfo=1/0/N:15,16,7,13,14,8,12,17,9,10,11,6,5,3,4,1,2/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,13.2,15.2/rA:31SSNN2N2NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;;;s1s7;s3;s4s9;s1s3s4;s2s7;s9;s10;s13;s14s15;s5s6;s7;s7;s8;s8;s3;s12;s12;s13;s14;s15;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1499122 0.0946973 0.0876393 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47368 LenC2= 7291 LenP2D= 22576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.03D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1441.32853691362 -1441.26001351329 0.068523400336 -1441.58696103077 -0.326947517483 -1441.56130635497 0.025654675796 -1441.65780228247 -0.096495927497 -1441.66202655776 -0.004224275284 -1441.66364645394 -0.001619896189 -1441.66379353877 -0.000147084821 -1441.66382699720 -0.000033458436 -1441.66392115336 -0.000094156154 -1441.66392074239 0.000000410963 -1441.66392135129 -0.000000608903 -1441.66392147534 -0.000000124046 -1441.66392150290 -0.000000027559 -1441.66392150470 -0.000000001795 -1441.66392150504 -0.000000000340 -1441.66392150505 -0.000000000017 -1441.66392150505 -0.000000000001 -1441.66392151 18 1.436389191538e+03 -5.882119076219e+03 1.760435921114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269755799. IVT= 160204 IEndB= 160204 NGot= 2818572288 MDV= 2553785570 LenX= 2553785570 LenY= 2553739333 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605004. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.05D-14 1.04D-09 XBig12= 5.57D+02 1.23D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.05D-14 1.04D-09 XBig12= 1.51D+02 2.57D+00. 93 vectors produced by pass 2 Test12= 1.05D-14 1.04D-09 XBig12= 9.55D-01 1.19D-01. 93 vectors produced by pass 3 Test12= 1.05D-14 1.04D-09 XBig12= 8.70D-04 3.12D-03. 78 vectors produced by pass 4 Test12= 1.05D-14 1.04D-09 XBig12= 1.45D-07 6.01D-05. 14 vectors produced by pass 5 Test12= 1.05D-14 1.04D-09 XBig12= 1.31D-11 3.50D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.04D-09 XBig12= 1.59D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 466 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.211 5.540 186.024 0.009 0.006 80.264 501.184 4.849 396.956 0.017 0.025 124.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1308S 2017-08-29T01:35:32.000+02:00 -88.10123 -88.08604 -14.05601 -14.01787 -13.99640 -13.98862 -9.98871 -9.96911 -9.94608 -9.93244 -9.92773 -9.91939 -9.91186 -9.91115 -9.90392 -9.90147 -9.90002 -7.70263 -7.68570 -5.72609 -5.72067 -5.71178 -5.71001 -5.70494 -5.69355 -0.93913 -0.86638 -0.80954 -0.79050 -0.77095 -0.74819 -0.71253 -0.67421 -0.66722 -0.63842 -0.58396 -0.57064 -0.54958 -0.54283 -0.53365 -0.52737 -0.49204 -0.48718 -0.45243 -0.43270 -0.42243 -0.41809 -0.39878 -0.39747 -0.39420 -0.38765 -0.37854 -0.36827 -0.35367 -0.33364 -0.32577 -0.32271 -0.31256 -0.30986 -0.30272 -0.29908 -0.29312 -0.27268 -0.23695 -0.23367 -0.22291 -0.21110 -0.20264 -0.18590 -0.16251 -0.04564 -0.03153 -0.01903 -0.01577 -0.01488 0.01182 0.01777 0.04249 0.06107 0.07180 0.09509 0.09934 0.10254 0.11588 0.12260 0.13295 0.13401 0.14226 0.14927 0.15412 0.15455 0.17086 0.18680 0.19014 0.19133 0.20148 0.21069 0.21813 0.22550 0.23289 0.25235 0.25869 0.26846 0.26926 0.28288 0.28326 0.29022 0.29796 0.30120 0.31181 0.31694 0.31769 0.33098 0.33336 0.33761 0.34098 0.34737 0.36484 0.37327 0.37510 0.37593 0.38493 0.40388 0.40483 0.41581 0.42291 0.43346 0.43377 0.43469 0.44911 0.46160 0.47030 0.47453 0.47716 0.48720 0.50530 0.51810 0.52232 0.56271 0.56500 0.59018 0.59189 0.59832 0.60495 0.61111 0.61376 0.62413 0.63589 0.64335 0.64924 0.65573 0.69105 0.70475 0.71489 0.73941 0.76576 0.81492 0.81937 0.82683 0.85668 0.87364 0.91164 0.91347 0.91699 0.92617 0.94480 0.97328 0.97746 0.98658 1.00527 1.01114 1.01781 1.06314 1.08086 1.09966 1.11235 1.12210 1.13001 1.14536 1.16210 1.19034 1.20616 1.26756 1.27090 1.30909 1.39059 1.43243 1.45502 1.51887 5.11887 5.12747 5.13210 5.13902 5.23628 5.30004 7.33702 7.46737 22.32211 22.39500 22.46075 22.50558 22.54592 22.57684 22.59655 22.63957 22.65006 22.67104 22.77365 31.42072 31.46088 31.48391 31.57322 191.56764 191.73221 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S S N N N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.218019 0.217001 -0.416641 -0.031862 -0.339400 -0.578912 -0.337664 -0.619559 0.278844 0.020729 -0.183739 -0.640598 -0.357197 -0.340380 -0.215629 -0.229346 -0.094324 0.227277 0.227246 0.285234 0.285173 0.314061 0.265222 0.265184 0.232704 0.245012 0.223442 0.224077 0.215021 0.317174 0.323830 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 S S N N N N C C C C C C C C C C C 0.218019 0.217001 -0.102580 -0.031862 -0.339400 0.062092 0.116860 -0.049153 0.278844 0.020729 -0.183739 -0.110191 -0.124493 -0.095369 0.007813 -0.005269 0.120697 0.00000 -8.30240532e-01 -1.81035480e-01 -8.41145373e-04 3.24210694e+02 5.54023114e+00 1.86024075e+02 9.36615453e-03 5.96094593e-03 8.02640891e+01 -17.4765 -9.8182 -2.3961 -0.0027 -0.0008 0.0005 3.2405 10.4312 24.8132 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.9744 3.0407 24.7776 27.0190 29.2617 75.5764 81.6569 91.9667 114.4476 139.4859 183.9838 188.6164 245.3475 260.3374 298.8787 318.1893 320.6465 344.5562 414.1256 426.2214 436.9389 485.2937 549.5708 559.3210 578.4946 584.7423 613.1619 650.0409 651.8979 675.1461 750.2477 751.1091 760.2697 766.8389 794.4542 822.2867 854.5306 875.6681 930.7453 932.2438 949.8297 973.3077 1008.5174 1014.5411 1035.4294 1058.9833 1061.4317 1095.5912 1106.5586 1150.8006 1162.4773 1206.4170 1226.2482 1236.6316 1258.8153 1261.7027 1271.6791 1279.2615 1284.5135 1337.8951 1338.1362 1339.4856 1413.0966 1417.8481 1445.3361 1454.1969 1460.8971 1477.2617 1481.0418 1589.5218 1595.6122 1629.6614 1631.7784 2991.5522 3030.5523 3035.4153 3045.8367 3049.1294 3107.4835 3128.8831 3130.9877 3143.4916 3159.2145 3172.6178 3551.7439 3599.4334 3711.0192 2.9287 3.5849 4.4132 5.7762 2.3423 6.3797 3.2523 2.3692 7.1213 7.8761 5.3319 4.9574 4.4402 5.3606 6.2246 1.1362 4.9967 5.2462 8.8283 2.9751 5.8743 5.4837 1.3643 1.2168 3.8642 8.2477 6.7085 5.8892 6.7084 4.4331 1.3395 1.0790 5.9580 3.5393 5.1795 1.2182 1.4889 6.6042 8.9455 1.3831 1.3965 1.3032 2.0531 1.3173 5.0820 2.2150 2.0719 1.0341 1.7103 1.7920 1.2041 2.8412 1.1910 1.3067 3.1070 2.9917 1.3526 1.8265 1.0876 2.8618 1.3852 1.3775 2.8449 4.0086 1.0937 1.0816 4.3087 2.7588 1.0952 1.5654 6.8621 2.4005 7.5110 1.0590 1.0565 1.0900 1.1033 1.0570 1.1095 1.1092 1.0852 1.0905 1.0959 1.0991 1.0455 1.0813 1.1040 0.0002 0.0000 0.0016 0.0025 0.0012 0.0215 0.0128 0.0118 0.0550 0.0903 0.1063 0.1039 0.1575 0.2141 0.3276 0.0678 0.3027 0.3670 0.8921 0.3184 0.6608 0.7609 0.2428 0.2243 0.7619 1.6615 1.4860 1.4662 1.6797 1.1906 0.4442 0.3586 2.0290 1.2263 1.9261 0.4853 0.6406 2.9836 4.5658 0.7082 0.7423 0.7274 1.2303 0.7988 3.2101 1.4636 1.3753 0.7313 1.2338 1.3982 0.9587 2.4364 1.0552 1.1774 2.9008 2.8060 1.2887 1.7611 1.0573 3.0181 1.4614 1.4562 3.3470 4.7480 1.3461 1.3476 5.4180 3.5472 1.4155 2.3302 10.2934 3.7562 11.7834 5.5838 5.7167 5.9174 6.0308 5.7901 6.3123 6.3978 6.2682 6.3490 6.4443 6.5183 7.7706 8.2543 8.9577 3.1739 2.2182 7.0549 1.0597 12.7011 0.9357 4.6699 0.1703 0.0442 0.2708 4.5167 13.7849 6.3765 7.3835 1.2195 234.2370 1.1837 8.6251 13.5330 10.9217 19.0785 0.1037 117.4567 98.2452 0.1112 6.7152 0.8040 8.6736 17.9749 2.2891 110.3961 11.7637 6.7451 8.4555 1.3172 0.0401 0.0905 2.6841 7.6716 4.2641 25.5237 0.0679 8.1584 2.4879 0.8692 32.3267 3.4477 0.0611 2.8665 20.7015 14.8227 12.4548 1.1980 1.4232 71.9720 43.5162 26.4425 2.6186 0.0622 86.4643 63.5040 13.3959 21.1067 296.5208 11.4813 5.4652 15.4985 27.6351 9.5794 31.2035 1.0490 477.1852 3.9738 9.6403 21.3388 44.5248 10.0256 7.8253 14.4241 17.0861 0.2287 13.2256 28.6088 19.9517 63.3988 49.2609 40.0701 16 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.07 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.20 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 0.14 -0.04 -0.04 0.06 0.04 0.04 0.06 -0.04 -0.03 -0.10 0.04 0.03 -0.10 0.00 0.00 -0.08 -0.06 -0.06 -0.04 0.06 0.06 -0.04 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 0.64 0.00 0.00 0.17 0.00 0.00 -0.60 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 0.18 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 0.18 0.00 0.00 -0.19 0.00 0.00 0.12 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 -0.13 0.02 0.14 -0.07 -0.02 -0.14 -0.07 0.03 0.12 0.27 -0.03 -0.12 0.27 0.00 0.00 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