Gaussian 09 GINC-KIMIK2024 CBGUSER 000040549 EM64L-G09RevD.01 7-May-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 245.23060319999985 0 1 AuxInfo=1/0/N:15,17,11,13,16,12,14,10,18,6,7,4,8,9,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:26SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s4;s5;s3s6;s1s7;s1s4;s6;s7;s8;s9;s11;s12;s13s15;s2s14s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20043.inp" -scrdir="/scratch/" chk=000040549.chk nprocshared=4 mem=7GB #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 000040549 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 32 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 0 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 (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 1 1 2 3 3 4 4 4 5 6 6 7 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 9 10 18 5 8 5 6 10 7 8 11 9 12 13 14 19 15 20 16 21 17 22 18 23 17 24 18 25 26 1.7867 1.7227 1.3394 1.3127 1.4177 1.4829 1.4528 1.3313 1.4616 1.4053 1.3817 1.4021 1.4018 1.3851 1.4042 1.0855 1.3966 1.0841 1.3934 1.0868 1.3978 1.0847 1.3962 1.0882 1.406 1.0869 1.3908 1.086 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 3 3 4 4 4 8 5 5 9 3 3 6 1 1 7 1 1 4 6 6 15 7 7 16 8 8 17 9 9 18 11 11 17 12 12 18 13 13 15 2 2 14 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 8 6 10 10 4 7 7 8 11 11 9 12 12 6 13 13 7 14 14 4 19 19 15 20 20 16 21 21 17 22 22 18 23 23 17 24 24 18 25 25 15 26 26 14 16 16 103.0177 105.5102 104.6336 125.605 129.7614 112.37 126.4014 121.2286 104.2459 133.834 121.9201 120.8743 118.5448 120.5809 113.2403 126.2608 120.499 124.7611 116.7847 118.4542 124.5133 115.9362 119.5505 117.6703 121.817 120.5127 120.0995 121.3589 118.5416 118.2134 121.259 120.5276 120.9234 120.8405 118.2361 120.8475 119.681 119.4715 119.9084 120.0458 120.0458 120.8497 119.6607 119.4896 119.9252 120.0411 120.0336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 8 8 5 5 6 6 10 10 5 5 10 10 5 5 6 6 3 3 4 4 4 4 11 11 4 4 8 8 5 5 12 12 5 5 9 9 3 3 6 6 1 1 7 7 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 11 11 24 24 12 12 25 25 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 10 10 5 5 8 8 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 7 14 4 19 4 7 6 13 3 7 3 7 8 11 8 11 1 19 1 19 9 12 9 12 3 13 3 13 15 20 15 20 1 14 1 14 16 21 16 21 17 22 17 22 18 23 18 23 17 24 17 24 18 25 18 25 15 26 15 26 2 16 2 16 13 26 13 26 2 14 2 14 -0.0303 179.9793 0.0191 -179.9828 -0.0197 -179.9931 0.0223 -179.9801 0.011 179.986 179.9841 -0.0409 0.0029 179.9755 -179.9687 0.004 0.0129 -179.9851 179.979 -0.019 179.9988 -0.0104 0.0276 -179.9817 -0.0152 179.987 -179.992 0.0102 -179.9788 0.0182 -0.0101 179.987 0.0097 179.9998 -179.9809 0.0093 -179.9955 -0.0017 -0.0047 179.9891 -179.9978 -0.0043 -0.0003 179.9932 179.9912 -0.0073 0.0003 -179.9983 0.0004 179.9992 -179.9967 0.0021 -0.0095 179.9939 179.9965 -0.0001 -0.0092 179.9982 179.9972 0.0046 -179.9856 -0.0144 0.013 179.9842 0.0094 -179.998 -179.9894 0.0032 179.9901 0.019 -0.0133 -179.9844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42596 LenC2= 7296 LenP2D= 24354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.21D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01206 0.01397 0.01647 0.01722 0.01875 0.01886 0.01958 0.01978 0.02051 0.02069 0.02083 0.02086 0.02099 0.02101 0.02121 0.02171 0.02174 0.02194 0.02205 0.02225 0.02243 0.02273 0.02589 0.13216 0.16000 0.16000 0.16000 0.16000 0.16002 0.16017 0.16039 0.20216 0.22014 0.22593 0.22633 0.23489 0.24578 0.24710 0.24784 0.25000 0.25029 0.25169 0.26510 0.27710 0.30876 0.32333 0.35014 0.35179 0.35185 0.35190 0.35299 0.35372 0.35444 0.35552 0.36300 0.37358 0.39525 0.40638 0.41364 0.41848 0.42905 0.44228 0.44343 0.45808 0.45882 0.46582 0.46881 0.47776 0.48780 0.50406 0.57985 0.61580 RFO step: Lambda=-5.30780837D-06. 1 2 0.00105380 0.00000048 0.00000028 0.00000006 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.45679 3.37870 2.65544 2.54715 2.69967 2.81103 2.77353 2.58973 2.75006 2.72185 2.66294 2.70095 2.69901 2.66241 2.67650 2.06779 2.67553 2.07199 2.64702 2.06775 2.67388 2.06786 2.64379 2.06723 2.68606 2.07024 2.66910 2.06601 2.07112 1.79304 1.84670 1.82492 2.17214 2.28612 1.96418 2.16898 2.15002 1.83272 2.34538 2.10509 2.13130 2.09443 2.05745 1.95626 2.21655 2.11038 2.15419 2.01196 2.11703 2.16569 1.95985 2.15765 2.06485 2.12255 2.09579 2.12527 2.04069 2.11722 2.06035 2.09902 2.12381 2.05972 2.12913 2.09434 2.11028 2.08873 2.08417 2.05945 2.12832 2.09542 2.11542 2.08618 2.08159 2.06507 2.07067 2.14744 0.00001 -3.14159 -0.00002 3.14156 -0.00009 3.14157 0.00007 -3.14155 0.00008 -3.14158 -3.14155 -0.00002 -0.00003 3.14158 -3.14159 0.00003 0.00002 -3.14155 3.14157 0.00000 3.14153 -0.00006 0.00002 -3.14157 -0.00003 -3.14158 3.14155 -0.00001 3.14159 -0.00001 0.00002 -3.14158 -0.00002 3.14159 3.14157 -0.00001 -3.14159 0.00000 0.00001 3.14159 -3.14155 0.00003 0.00000 3.14158 -3.14158 0.00002 0.00000 -3.14159 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 -3.14156 0.00000 0.00003 3.14159 0.00000 -3.14158 3.14159 0.00000 3.14156 0.00001 -0.00002 -3.14158 -0.00007 -0.00016 0.00057 -0.00027 -0.00054 -0.00009 -0.00030 -0.00078 0.00001 -0.00029 -0.00030 -0.00052 -0.00003 -0.00028 0.00013 -0.00005 -0.00025 -0.00009 0.00001 -0.00010 -0.00008 -0.00007 -0.00009 -0.00011 -0.00002 -0.00005 -0.00028 -0.00005 -0.00013 -0.00003 -0.00030 -0.00012 0.00015 -0.00004 0.00020 -0.00013 -0.00007 -0.00016 -0.00008 0.00024 -0.00007 -0.00031 0.00038 0.00038 -0.00026 -0.00012 0.00004 0.00010 -0.00014 -0.00003 -0.00008 0.00011 -0.00008 0.00007 0.00001 -0.00034 0.00028 0.00006 0.00003 0.00000 -0.00002 -0.00009 0.00004 0.00005 -0.00005 -0.00001 0.00006 0.00009 0.00002 -0.00011 -0.00001 0.00002 -0.00001 0.00009 -0.00018 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00042 0.00057 0.00020 -0.00007 -0.00020 -0.00006 -0.00014 -0.00016 -0.00006 -0.00010 -0.00013 0.00010 -0.00002 -0.00001 -0.00006 -0.00005 -0.00005 -0.00013 0.00002 -0.00011 -0.00003 -0.00015 -0.00011 -0.00008 -0.00004 -0.00009 -0.00009 -0.00002 0.00002 0.00014 0.00016 -0.00015 -0.00001 -0.00021 -0.00011 0.00032 0.00001 0.00008 -0.00009 0.00002 0.00005 -0.00008 -0.00010 0.00004 0.00005 -0.00018 -0.00003 0.00021 -0.00004 -0.00036 0.00040 0.00004 -0.00007 0.00003 0.00000 -0.00026 0.00026 0.00001 -0.00008 0.00006 -0.00033 0.00015 0.00018 0.00004 -0.00002 -0.00002 -0.00013 0.00019 -0.00006 -0.00006 0.00003 0.00003 -0.00010 -0.00024 0.00034 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00050 0.00097 -0.00038 -0.00127 -0.00016 -0.00061 -0.00120 0.00016 -0.00062 -0.00053 -0.00101 -0.00002 -0.00050 0.00037 -0.00009 -0.00044 -0.00021 0.00012 -0.00029 -0.00005 -0.00017 -0.00013 -0.00025 0.00010 -0.00011 -0.00049 -0.00009 -0.00034 -0.00011 -0.00128 -0.00043 0.00053 -0.00011 0.00087 -0.00049 -0.00037 -0.00052 -0.00031 0.00083 -0.00020 -0.00135 0.00155 0.00136 -0.00086 -0.00050 0.00031 0.00027 -0.00059 -0.00016 -0.00051 0.00068 -0.00034 0.00036 -0.00003 -0.00148 0.00143 0.00006 0.00011 0.00003 -0.00014 -0.00034 0.00015 0.00019 -0.00014 -0.00012 0.00026 0.00051 0.00018 -0.00069 0.00004 0.00008 -0.00012 0.00034 -0.00069 0.00035 0.00000 0.00002 0.00001 0.00004 0.00020 0.00004 -0.00015 -0.00009 -0.00017 -0.00001 -0.00011 0.00005 0.00007 0.00006 0.00000 -0.00001 -0.00003 -0.00007 0.00005 0.00001 0.00014 0.00012 -0.00004 -0.00006 0.00004 -0.00001 0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00006 -0.00004 0.00000 0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00002 0.00003 -0.00002 0.00005 -0.00008 0.00154 -0.00017 -0.00133 -0.00036 -0.00067 -0.00134 0.00000 -0.00068 -0.00064 -0.00113 0.00008 -0.00052 0.00036 -0.00014 -0.00049 -0.00027 -0.00001 -0.00027 -0.00016 -0.00020 -0.00028 -0.00036 0.00002 -0.00015 -0.00058 -0.00018 -0.00036 -0.00009 -0.00114 -0.00027 0.00038 -0.00011 0.00066 -0.00061 -0.00005 -0.00052 -0.00023 0.00075 -0.00017 -0.00130 0.00147 0.00127 -0.00082 -0.00045 0.00013 0.00025 -0.00038 -0.00020 -0.00087 0.00107 -0.00030 0.00029 0.00000 -0.00149 0.00117 0.00032 0.00012 -0.00005 -0.00007 -0.00067 0.00030 0.00037 -0.00010 -0.00014 0.00025 0.00038 0.00037 -0.00075 -0.00002 0.00011 -0.00009 0.00025 -0.00093 0.00069 0.00000 0.00002 0.00001 0.00004 0.00019 0.00004 -0.00014 -0.00009 -0.00017 -0.00002 -0.00010 0.00005 0.00007 0.00006 0.00000 -0.00001 -0.00003 -0.00007 0.00005 0.00001 0.00013 0.00011 -0.00004 -0.00006 0.00004 -0.00001 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00005 -0.00003 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00002 3.45685 3.37862 2.65698 2.54698 2.69834 2.81067 2.77286 2.58838 2.75005 2.72117 2.66231 2.69982 2.69909 2.66188 2.67686 2.06765 2.67504 2.07172 2.64702 2.06749 2.67372 2.06766 2.64351 2.06687 2.68608 2.07009 2.66851 2.06583 2.07076 1.79295 1.84556 1.82465 2.17252 2.28601 1.96483 2.16838 2.14997 1.83220 2.34515 2.10584 2.13113 2.09313 2.05893 1.95752 2.21573 2.10993 2.15432 2.01221 2.11666 2.16549 1.95898 2.15872 2.06455 2.12285 2.09579 2.12378 2.04186 2.11754 2.06047 2.09897 2.12374 2.05905 2.12943 2.09471 2.11018 2.08859 2.08442 2.05983 2.12869 2.09467 2.11541 2.08629 2.08149 2.06532 2.06974 2.14813 0.00001 -3.14157 -0.00001 -3.14158 0.00010 -3.14158 -0.00007 3.14154 -0.00009 3.14159 3.14154 0.00003 0.00004 -3.14154 -3.14159 0.00001 -0.00001 3.14156 -3.14156 0.00001 -3.14152 0.00006 -0.00002 3.14156 0.00002 3.14159 -3.14158 -0.00001 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14158 -3.14158 0.00000 -3.14159 0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14158 3.14158 -0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 -0.00001 -3.14159 -0.00001 3.14158 3.14159 0.00000 -3.14159 -0.00001 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000784 0.000149 0.004411 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.464604e-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 1 1 2 3 3 4 4 4 5 6 6 7 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 9 10 18 5 8 5 6 10 7 8 11 9 12 13 14 19 15 20 16 21 17 22 18 23 17 24 18 25 26 1.8293 1.7879 1.4052 1.3479 1.4286 1.4875 1.4677 1.3704 1.4553 1.4403 1.4092 1.4293 1.4283 1.4089 1.4163 1.0942 1.4158 1.0964 1.4007 1.0942 1.415 1.0943 1.399 1.0939 1.4214 1.0955 1.4124 1.0933 1.096 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 9 5 5 5 6 3 3 4 4 4 8 5 5 9 3 3 6 1 1 7 1 1 4 6 6 15 7 7 16 8 8 17 9 9 18 11 11 17 12 12 18 13 13 15 2 2 14 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 8 6 10 10 4 7 7 8 11 11 9 12 12 6 13 13 7 14 14 4 19 19 15 20 20 16 21 21 17 22 22 18 23 23 17 24 24 18 25 25 15 26 26 14 16 16 102.7334 105.8083 104.5604 124.4544 130.9853 112.5391 124.2737 123.1872 105.007 134.3803 120.6127 122.1145 120.002 117.8835 112.0852 126.9988 120.916 123.4258 115.277 121.2972 124.0847 112.2909 123.6244 118.3069 121.6134 120.0797 121.7691 116.9229 121.308 118.0495 120.2649 121.6856 118.0134 121.99 119.9966 120.9101 119.6757 119.4142 117.9977 121.9435 120.0588 121.2048 119.5291 119.2661 118.3199 118.6409 123.0392 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 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 10 10 9 9 8 8 5 5 6 6 10 10 5 5 10 10 5 5 6 6 3 3 4 4 4 4 11 11 4 4 8 8 5 5 12 12 5 5 9 9 3 3 6 6 1 1 7 7 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 11 11 24 24 12 12 25 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 10 10 5 5 8 8 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 7 14 4 19 4 7 6 13 3 7 3 7 8 11 8 11 1 19 1 19 9 12 9 12 3 13 3 13 15 20 15 20 1 14 1 14 16 21 16 21 17 22 17 22 18 23 18 23 17 24 17 24 18 25 18 25 15 26 15 26 2 16 2 16 13 26 13 26 2 14 2 0.0007 -179.9999 -0.0009 -180.0019 -0.0054 -180.0014 0.0043 180.0022 0.0045 180.0006 180.0027 -0.0013 -0.0016 -180.0005 -179.9996 0.0015 0.0012 180.0024 -180.0011 0.0 -180.0034 -0.0032 0.0011 180.0012 -0.0015 180.0004 -180.0024 -0.0005 179.9996 -0.0004 0.0009 -179.9991 -0.0009 179.9998 -180.001 -0.0004 -179.9997 -0.0003 0.0004 179.9999 180.0022 0.0014 0.0 -180.0008 180.0009 0.0009 0.0003 -179.9997 -0.0007 179.9997 -180.0008 -0.0004 -0.0004 -180.0007 -179.9999 -0.0001 0.0001 -180.0001 180.0009 0.0007 180.0017 -0.0003 0.0017 -180.0003 0.0002 180.0005 179.9998 0.0 -180.0016 0.0004 -0.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 245.23060319999985 AuxInfo=1/0/N:15,17,11,13,16,12,14,10,18,6,7,4,8,9,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:26SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s4;s5;s3s6;s1s7;s1s4;s6;s7;s8;s9;s11;s12;s13s15;s2s14s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.086067 0.000000 4.478221 6.437288 0.000000 2.709074 6.506924 2.324622 0.000000 3.177945 5.590408 1.312707 1.482891 0.000000 4.111943 7.810635 2.357322 1.452769 2.323363 0.000000 2.831015 4.129279 2.477191 2.565624 1.461555 3.721720 0.000000 4.901239 7.704958 1.417655 2.256176 2.174448 1.405335 3.607359 0.000000 1.786692 3.654663 3.724155 2.950558 2.491001 4.356214 1.402075 4.629800 0.000000 1.722681 6.390674 3.588541 1.331347 2.504043 2.521338 3.020381 3.565663 2.747089 0.000000 4.978388 9.102973 3.659514 2.607678 3.696554 1.381693 5.062653 2.436673 5.553735 3.261319 0.000000 4.120079 3.633238 2.915635 3.828588 2.461513 4.771810 1.401760 4.289147 2.435267 4.417135 6.151306 0.000000 6.267275 8.935440 2.500240 3.584487 3.517150 2.422694 4.904763 1.385139 5.996787 4.850808 2.838950 5.398987 0.000000 2.724921 2.368325 4.886575 4.354551 3.762161 5.752410 2.411149 5.934689 1.404190 4.059357 6.957754 2.784400 7.274818 0.000000 6.323360 10.166005 4.182703 3.800054 4.603730 2.377379 6.049256 2.773668 6.731714 4.621357 1.396636 6.965192 2.438530 8.129468 0.000000 4.597710 2.365046 4.308564 4.986805 3.745867 6.068571 2.421928 5.673406 2.813884 5.324910 7.436082 1.393437 6.791526 2.414010 8.317784 0.000000 6.867843 10.092502 3.736291 4.175842 4.533835 2.759277 5.984794 2.388118 6.917725 5.267365 2.437494 6.649403 1.397799 8.266135 1.406043 8.040479 0.000000 4.045423 1.339374 5.122648 5.197664 4.251048 6.479265 2.789915 6.370936 2.436387 5.180500 7.783029 2.410123 7.615658 1.396166 8.829727 1.390819 8.757511 0.000000 2.404479 7.361804 4.413970 2.091922 3.474933 2.801179 4.104830 4.087119 3.760448 1.085457 3.060648 5.499617 5.223830 5.002018 4.455236 6.402064 5.359690 6.194742 0.000000 4.853892 9.400925 4.516843 2.962121 4.295503 2.159608 5.526436 3.426277 5.762713 3.162744 1.084143 6.743473 3.923081 7.143032 2.159518 7.945531 3.420958 8.118068 2.609070 0.000000 5.004654 4.499776 2.615063 4.168749 2.689381 4.815882 2.175252 4.030070 3.427045 5.010409 6.183331 1.086821 4.930765 3.871004 6.797611 2.137759 6.270291 3.385162 6.061880 6.918122 0.000000 7.009670 9.113644 2.794844 4.410104 4.021781 3.413779 5.270024 2.157436 6.499562 5.723082 3.923656 5.491345 1.084719 7.680680 3.422522 6.853090 2.161202 7.833729 6.198725 5.007777 4.828239 0.000000 2.844987 2.587083 5.854548 5.011640 4.658139 6.454582 3.407850 6.802838 2.173174 4.447479 7.561433 3.872222 8.169295 1.088215 8.810816 3.387446 9.075939 2.138012 5.247379 7.607038 4.958596 8.645500 0.000000 7.115430 11.177864 5.269301 4.732077 5.648313 3.367243 7.079493 3.860428 7.682309 5.393269 2.152975 8.035481 3.416023 9.085892 1.086904 9.378856 2.159183 9.846181 5.044182 2.485310 7.884036 4.311030 9.712395 0.000000 5.683329 2.614293 4.960576 5.944629 4.613554 6.924476 3.406588 6.369326 3.899840 6.373294 8.304383 2.153201 7.367297 3.398758 9.089954 1.085957 8.681013 2.150847 7.455230 8.883177 2.456491 7.281218 4.279899 10.166757 0.000000 7.954473 11.059752 4.641038 5.260096 5.547695 3.845983 6.982168 3.376051 7.967783 6.350906 3.414970 7.549547 2.153740 9.300288 2.159315 8.942700 1.086828 9.731750 6.408850 4.309482 7.072595 2.486636 10.132960 2.475798 9.516446 0.000000 1.0350348 0.2211063 0.1821871 -9.95972 -9.94665 -9.94002 -9.93459 -9.92979 -9.92583 -9.92525 -9.92461 -9.91075 -9.91031 -9.90521 -9.90469 -9.90004 -7.74797 -5.77038 -5.76434 -5.75876 -1.15300 -0.89633 -0.83633 -0.79794 -0.77998 -0.73258 -0.72116 -0.70218 -0.67305 -0.66602 -0.60772 -0.59461 -0.57491 -0.55238 -0.53599 -0.51077 -0.49919 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74103 1.22735 0.97790 1.00619 1.09317 0.83501 1.79278 1.79658 1.80766 0.21070 0.21042 0.20898 0.64068 0.68745 0.82327 0.30057 0.47735 0.83535 1.13093 0.86135 1.02522 0.90639 1.11681 1.43370 1.39278 0.31317 0.48735 0.49429 1.15975 0.83025 0.88469 0.76562 0.92631 1.13813 0.85925 -0.05482 0.25336 0.27699 1.17427 0.81372 0.75466 0.33677 0.91794 0.93051 0.79934 -0.18104 -0.20324 0.20741 1.17432 0.81361 0.76229 0.43893 0.92763 0.88495 0.78704 -0.12691 0.24963 0.22250 1.17423 0.81372 0.75213 0.40094 0.92027 0.92876 0.81280 -0.12021 -0.11806 0.22337 1.17425 0.81373 0.75285 0.42176 0.92673 0.91749 0.80276 -0.10675 -0.50345 0.19438 1.17433 0.81372 0.76764 0.36213 0.88696 0.92392 0.80045 -0.00021 0.06783 0.21711 1.17430 0.81380 0.73357 0.74095 0.93208 0.86773 0.82347 0.09849 -0.05588 0.27790 1.17426 0.81391 0.74032 0.82264 0.87838 0.99604 0.79140 0.14748 0.17099 0.27412 1.17431 0.81401 0.74999 0.53954 0.92611 0.94960 0.77019 0.04727 0.19802 0.23719 1.17435 0.81397 0.75568 0.54134 0.93048 0.95480 0.74334 0.06409 0.16025 0.20934 1.17433 0.81402 0.75272 0.54008 0.92611 0.95708 0.76012 0.00077 0.18735 0.23102 1.17426 0.81407 0.74393 0.54589 0.91767 0.93591 0.80616 0.10026 0.18022 0.24016 1.17437 0.81412 0.75427 0.51509 0.93684 0.92042 0.76604 0.12188 0.00192 0.24786 1.17431 0.81407 0.74923 0.54967 0.93733 0.93394 0.78009 0.07714 0.13230 0.25267 1.17439 0.81412 0.75625 0.52397 0.93935 0.92303 0.75585 0.10246 -0.00252 0.24586 1.17441 0.81399 0.78187 0.25790 0.70844 0.98416 0.84051 0.01471 -0.09172 0.18096 0.51079 0.20430 0.52158 0.24187 0.51189 0.19492 0.51790 0.21934 0.51230 0.21702 0.51987 0.24860 0.51390 0.22206 0.51971 0.24655 0.7277 -2.1127 0.0006 2.2345 -104.7827 -98.4357 -114.2851 -3.3844 0.0011 0.0009 1.0518 7.3988 -8.4506 -3.3844 0.0011 0.0009 115.6424 48.6478 -0.0166 6.1370 18.1542 0.0063 -5.6671 18.4536 -0.0016 0.0045 -5696.3801 -1304.7167 -125.7507 -6.5407 0.0678 -120.0821 0.0377 0.0197 0.0264 -1029.1467 -1039.9499 -274.8807 0.0266 0.0065 -23.2338 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 0 245.23060319999985 AuxInfo=1/0/N:15,17,11,13,16,12,14,10,18,6,7,4,8,9,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:26SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s4;s5;s3s6;s1s7;s1s4;s6;s7;s8;s9;s11;s12;s13s15;s2s14s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.151334 0.000000 4.564006 6.516972 0.000000 2.796616 6.624042 2.359383 0.000000 3.224022 5.676219 1.347893 1.487534 0.000000 4.221822 7.927218 2.379666 1.467691 2.337650 0.000000 2.875671 4.221153 2.478688 2.588521 1.455267 3.741697 0.000000 5.026758 7.811296 1.428605 2.307266 2.215147 1.440341 3.630136 0.000000 1.829257 3.693907 3.774724 3.029528 2.524311 4.441447 1.429282 4.716588 0.000000 1.787931 6.507827 3.655973 1.370423 2.529316 2.582738 3.060692 3.659067 2.825712 0.000000 5.130507 9.258215 3.701014 2.651976 3.739082 1.409168 5.115766 2.475379 5.679509 3.352213 0.000000 4.173688 3.691637 2.931085 3.880925 2.497267 4.815426 1.428257 4.322045 2.447891 4.485489 6.223729 0.000000 6.418282 9.055886 2.539369 3.656617 3.585471 2.478860 4.950209 1.408885 6.104952 4.966973 2.881796 5.448727 0.000000 2.750414 2.407723 4.958290 4.445868 3.821425 5.851030 2.480341 6.036442 1.416344 4.140895 7.095582 2.833481 7.397154 0.000000 6.490788 10.323526 4.232485 3.863065 4.664741 2.425388 6.110486 2.814024 6.866161 4.731206 1.415831 7.040633 2.471136 8.276414 0.000000 4.661551 2.423259 4.331770 5.058936 3.792104 6.129729 2.471567 5.717211 2.835110 5.413003 7.529365 1.400745 6.846599 2.471227 8.409331 0.000000 7.031030 10.232263 3.784037 4.246106 4.602357 2.814295 6.040401 2.421134 7.041572 5.384012 2.468309 6.713881 1.414956 8.403282 1.421404 8.113995 0.000000 4.061523 1.405201 5.140215 5.248215 4.271044 6.528742 2.815952 6.413641 2.413436 5.235703 7.869863 2.411336 7.675312 1.399034 8.920152 1.412426 8.833760 0.000000 2.424498 7.453967 4.535460 2.176267 3.537029 2.945535 4.154838 4.255964 3.822802 1.094227 3.247379 5.579646 5.424315 5.054374 4.661479 6.488908 5.569597 6.233163 0.000000 5.020159 9.581407 4.572304 3.012644 4.346112 2.192664 5.597865 3.479592 5.908469 3.256106 1.096449 6.835900 3.978143 7.300329 2.182408 8.063982 3.459414 8.228920 2.796389 0.000000 5.030756 4.596909 2.552778 4.152896 2.666621 4.780438 2.156958 3.977048 3.425222 5.025070 6.170277 1.094209 4.896393 3.927201 6.785263 2.179974 6.249545 3.419146 6.098875 6.925727 0.000000 7.147237 9.206318 2.826915 4.480036 4.087277 3.471051 5.302605 2.176324 6.587996 5.835388 3.976019 5.521399 1.094263 7.782944 3.470035 6.881183 2.196829 7.870627 6.394006 5.072393 4.782063 0.000000 2.870371 2.628566 5.934890 5.111945 4.721603 6.565936 3.480983 6.917453 2.200987 4.534828 7.715996 3.927043 8.305117 1.093929 8.974983 3.452501 9.228389 2.164317 5.293600 7.783259 5.020947 8.760213 0.000000 7.293800 11.348096 5.327670 4.800977 5.716126 3.421284 7.150335 3.909365 7.828628 5.508119 2.177289 8.120509 3.454695 9.244414 1.095522 9.481342 2.179468 9.948445 5.255064 2.507760 7.880421 4.366294 9.889904 0.000000 5.753421 2.649171 5.003132 6.031514 4.681696 7.000175 3.470932 6.426372 3.928071 6.473767 8.408883 2.185828 7.433271 3.450232 9.191880 1.093284 8.765074 2.176498 7.556600 9.011586 2.547786 7.319564 4.336292 10.278662 0.000000 8.126714 11.203600 4.699411 5.339829 5.627921 3.910108 7.046406 3.417448 8.098918 6.476498 3.452404 7.620681 2.175303 9.444657 2.178242 9.019759 1.095990 9.813695 6.628546 4.351841 7.061306 2.530001 10.292609 2.495229 9.603398 0.000000 0.9938117 0.2149685 0.1767387 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= 196 196 196 196 196 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42596 LenC2= 7255 LenP2D= 24128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.56D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1127.68579697777 -1127.00169863837 0.684098339400 -1127.63231647944 -0.630617841072 -1127.58725589673 0.045060582707 -1128.01092525121 -0.423669354483 -1128.01249633941 -0.001571088201 -1128.02081026825 -0.008313928840 -1128.02128765853 -0.000477390273 -1128.02134752162 -0.000059863095 -1128.02135850023 -0.000010978605 -1128.02133210773 0.000026392497 -1128.02132914402 0.000002963714 -1128.02133284243 -0.000003698417 -1128.02133277049 0.000000071948 -1128.02133288735 -0.000000116862 -1128.02133289513 -0.000000007786 -1128.02133289540 -0.000000000262 -1128.02133289540 -0.000000000002 -1128.02133289540 0.000000000001 -1128.02133290 19 1.124570865884e+03 -5.203939817188e+03 1.673237209849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.86294174e-01 -8.31189226e-01 2.31573132e-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 16 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.023856403 -0.023367397 0.000002208 -0.047269750 -0.000365148 -0.000008303 0.008694893 0.026246654 0.000033632 0.008762534 0.028256212 0.000023204 -0.021404289 -0.026521361 -0.000055627 -0.017870604 -0.009770231 0.000017156 0.036904869 0.008045253 0.000015267 -0.001497116 0.018684754 -0.000022147 -0.014649230 0.005958252 0.000000780 0.012088220 -0.023599544 -0.000008603 0.007168439 -0.009861730 -0.000004042 -0.015272596 0.008020594 0.000001745 0.007530037 0.014675999 -0.000012677 -0.012971017 -0.013423577 -0.000010684 0.012257262 -0.003576977 -0.000003927 -0.000025741 0.019571382 -0.000018462 0.008032023 0.002438297 0.000012874 0.044617670 -0.010833752 0.000038014 -0.001485624 -0.009049122 0.000002189 0.000863819 -0.008205435 -0.000003392 0.007638560 -0.000022948 -0.000001572 -0.002091348 0.006389085 0.000004278 -0.002617909 -0.004781353 -0.000000289 0.005473986 -0.002475230 -0.000001907 -0.004218775 0.004626940 -0.000000718 0.005198090 0.002940381 0.000001003 0.047269750 0.013148442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1128.03707702262 -1128.03714016732 -0.000063144700 -1128.03712907054 0.000011096776 -1128.03716213840 -0.000033067855 -1128.03716392451 -0.000001786112 -1128.03716405539 -0.000000130885 -1128.03716411264 -0.000000057250 -1128.03716411430 -0.000000001659 -1128.03716411471 -0.000000000407 -1128.03716411475 -0.000000000041 -1128.03716411473 0.000000000024 -1128.03716411 11 1.123390043024e+03 -5.162629867954e+03 1.653322271835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74107 1.22730 0.97854 1.00612 1.09488 0.85684 1.79175 1.79571 1.80761 0.21107 0.21077 0.20929 0.62401 0.67206 0.81806 0.34034 0.49485 0.85221 1.13099 0.86132 1.02662 0.91648 1.09344 1.42865 1.39373 0.34141 0.49722 0.50619 1.15983 0.83020 0.88724 0.78924 0.91776 1.11876 0.85514 -0.02047 0.25781 0.28662 1.17433 0.81380 0.75297 0.38128 0.90926 0.91545 0.79218 -0.20731 -0.19599 0.21172 1.17436 0.81366 0.76041 0.46513 0.92063 0.87509 0.78543 -0.13511 0.22604 0.23008 1.17430 0.81379 0.74865 0.45232 0.90601 0.91109 0.80722 -0.13154 -0.12470 0.23059 1.17430 0.81377 0.75124 0.45303 0.92080 0.90348 0.79837 -0.11620 -0.48055 0.19993 1.17440 0.81378 0.76569 0.40408 0.87723 0.90900 0.79002 0.00519 0.05870 0.22161 1.17440 0.81380 0.73309 0.77336 0.91930 0.84364 0.81299 0.08820 -0.05701 0.27812 1.17439 0.81394 0.73976 0.83382 0.84286 0.97939 0.77340 0.14229 0.17182 0.28116 1.17437 0.81404 0.74983 0.56114 0.91207 0.94081 0.76085 0.04530 0.19262 0.24219 1.17438 0.81398 0.75593 0.55367 0.92794 0.94327 0.73675 0.06337 0.15477 0.21396 1.17437 0.81407 0.75193 0.55645 0.91237 0.94830 0.75774 0.00543 0.17372 0.23744 1.17428 0.81409 0.74487 0.55438 0.91049 0.93329 0.80472 0.10633 0.16377 0.23868 1.17441 0.81415 0.75412 0.52601 0.92897 0.91092 0.76298 0.12097 -0.00101 0.25230 1.17434 0.81411 0.74898 0.56322 0.92759 0.92699 0.77869 0.07952 0.12442 0.24989 1.17443 0.81415 0.75621 0.53807 0.93134 0.91579 0.74989 0.09704 -0.00084 0.24840 1.17454 0.81397 0.78211 0.32377 0.67785 0.97223 0.83209 0.00938 -0.12165 0.19174 0.50697 0.21647 0.51595 0.25267 0.50805 0.19917 0.51295 0.23020 0.50727 0.21687 0.51559 0.25757 0.50859 0.22758 0.51545 0.25624 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 S F N C C C C C C C C C C C C C C C H H H H H H H H 0.267514 -0.196055 -0.082131 0.452309 -0.115720 0.212275 0.581838 -0.019708 -0.379873 -0.752825 -0.393207 -0.338017 -0.331815 -0.444900 -0.243819 -0.387738 -0.224495 0.343973 0.276552 0.231382 0.292777 0.256843 0.275861 0.226844 0.263826 0.228310 0.00000 4.77746698e-01 -8.54192265e-01 -1.43057538e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2143 -2.1711 0.0000 2.4876 -106.5486 -97.6060 -115.3309 -2.7227 0.0001 0.0009 -0.0535 8.8892 -8.8357 -2.7227 0.0001 0.0009 142.0656 48.7359 -0.0065 7.1407 16.2434 -0.0020 -4.8704 19.3313 -0.0016 0.0005 -5935.4088 -1343.9512 -127.9661 1.0523 0.0006 -132.9664 -0.0237 -0.0188 -0.0359 -1054.2796 -1076.7621 -286.7547 0.0006 -0.0072 -28.1329 0 -1128.0371641 4.664E-9 2.75E-4 -0.039767,6.6089002,-6.5691332,-2.0242924,0.000106,0.000694 C01 [X(C15H8F1N1S1)] 0.4777467 -0.8541923 -0.0000143 @ 0.000141073 0.000074571 0.000000654 -0.000566601 0.000118877 -0.000001244 0.000265090 0.000075236 0.000009766 -0.000352252 -0.000605342 0.000006871 0.000572779 0.000161865 -0.000010672 0.000384177 0.000229705 -0.000001456 -0.000923950 -0.000579100 -0.000000762 -0.000679613 -0.000334601 -0.000005086 0.000633793 0.000201386 -0.000000726 0.000364772 0.000676073 0.000001107 -0.000151688 0.000023209 0.000000739 0.000591043 0.000407747 0.000000944 -0.000219317 -0.000117275 -0.000000922 -0.000285999 0.000012698 -0.000000600 -0.000123204 -0.000106373 -0.000000491 -0.000146231 -0.000324709 -0.000000648 0.000011501 0.000128193 0.000000676 0.000824761 0.000051196 0.000002885 -0.000102203 -0.000012677 -0.000001366 0.000020916 0.000093289 0.000000264 -0.000141456 -0.000026146 -0.000000168 0.000015718 -0.000071459 0.000000223 0.000062875 0.000086840 0.000000085 -0.000060081 -0.000004425 -0.000000059 -0.000033753 -0.000077965 -0.000000135 -0.000102151 -0.000080814 0.000000122 245.23060319999985 AuxInfo=1/0/N:15,17,11,13,16,12,14,10,18,6,7,4,8,9,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:26SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s4;s5;s3s6;s1s7;s1s4;s6;s7;s8;s9;s11;s12;s13s15;s2s14s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000040549 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C15H8FNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.23060319999985 0 1 AuxInfo=1/0/N:15,17,11,13,16,12,14,10,18,6,7,4,8,9,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:26SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s4;s5;s3s6;s1s7;s1s4;s6;s7;s8;s9;s11;s12;s13s15;s2s14s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20438.inp" -scrdir="/scratch/" chk=000040549-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000040549 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 32 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 2 0 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 (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| 0.000941 0.000275 0.003840 0.001383 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.354163e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1257.8804068762 204 476 204 65 65 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 26 26 26 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 0 245.23060319999985 AuxInfo=1/0/N:15,17,11,13,16,12,14,10,18,6,7,4,8,9,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:26SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s4;s5;s3s6;s1s7;s1s4;s6;s7;s8;s9;s11;s12;s13s15;s2s14s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.151333 0.000000 4.564006 6.516972 0.000000 2.796616 6.624041 2.359383 0.000000 3.224021 5.676219 1.347893 1.487533 0.000000 4.221822 7.927218 2.379665 1.467691 2.337649 0.000000 2.875671 4.221153 2.478688 2.588520 1.455267 3.741696 0.000000 5.026758 7.811296 1.428604 2.307265 2.215146 1.440341 3.630135 0.000000 1.829257 3.693906 3.774723 3.029528 2.524311 4.441446 1.429282 4.716587 0.000000 1.787932 6.507826 3.655973 1.370423 2.529315 2.582738 3.060691 3.659066 2.825711 0.000000 5.130507 9.258215 3.701014 2.651977 3.739083 1.409169 5.115766 2.475379 5.679509 3.352213 0.000000 4.173689 3.691637 2.931085 3.880925 2.497268 4.815425 1.428257 4.322044 2.447891 4.485489 6.223730 0.000000 6.418282 9.055885 2.539368 3.656617 3.585470 2.478860 4.950209 1.408885 6.104952 4.966972 2.881797 5.448727 0.000000 2.750415 2.407722 4.958291 4.445868 3.821426 5.851030 2.480341 6.036443 1.416345 4.140895 7.095583 2.833481 7.397154 0.000000 6.490788 10.323526 4.232485 3.863065 4.664741 2.425388 6.110486 2.814025 6.866161 4.731206 1.415831 7.040633 2.471137 8.276414 0.000000 4.661550 2.423259 4.331771 5.058935 3.792104 6.129728 2.471567 5.717210 2.835109 5.413002 7.529365 1.400745 6.846598 2.471226 8.409331 0.000000 7.031031 10.232263 3.784037 4.246107 4.602357 2.814296 6.040401 2.421134 7.041571 5.384012 2.468310 6.713881 1.414957 8.403282 1.421405 8.113995 0.000000 4.061523 1.405201 5.140215 5.248214 4.271044 6.528742 2.815953 6.413641 2.413436 5.235702 7.869863 2.411336 7.675311 1.399034 8.920151 1.412425 8.833760 0.000000 2.424499 7.453966 4.535459 2.176267 3.537029 2.945535 4.154837 4.255964 3.822802 1.094228 3.247379 5.579647 5.424315 5.054375 4.661479 6.488908 5.569597 6.233163 0.000000 5.020159 9.581406 4.572303 3.012644 4.346111 2.192663 5.597864 3.479591 5.908469 3.256106 1.096449 6.835900 3.978143 7.300330 2.182408 8.063981 3.459414 8.228920 2.796389 0.000000 5.030757 4.596909 2.552779 4.152896 2.666622 4.780438 2.156958 3.977048 3.425222 5.025070 6.170278 1.094208 4.896393 3.927201 6.785263 2.179973 6.249546 3.419146 6.098875 6.925727 0.000000 7.147237 9.206317 2.826914 4.480036 4.087277 3.471051 5.302605 2.176324 6.587995 5.835388 3.976020 5.521398 1.094263 7.782944 3.470035 6.881182 2.196830 7.870626 6.394007 5.072393 4.782063 0.000000 2.870371 2.628565 5.934891 5.111945 4.721604 6.565936 3.480983 6.917453 2.200988 4.534829 7.715996 3.927043 8.305117 1.093929 8.974984 3.452501 9.228390 2.164317 5.293600 7.783259 5.020947 8.760213 0.000000 7.293800 11.348095 5.327669 4.800976 5.716125 3.421284 7.150334 3.909365 7.828627 5.508118 2.177289 8.120508 3.454696 9.244414 1.095521 9.481342 2.179468 9.948445 5.255064 2.507760 7.880421 4.366295 9.889904 0.000000 5.753421 2.649170 5.003132 6.031514 4.681697 7.000174 3.470933 6.426372 3.928071 6.473766 8.408883 2.185828 7.433270 3.450232 9.191880 1.093285 8.765074 2.176497 7.556600 9.011585 2.547786 7.319564 4.336292 10.278661 0.000000 8.126715 11.203600 4.699411 5.339829 5.627921 3.910109 7.046406 3.417448 8.098918 6.476499 3.452405 7.620681 2.175304 9.444658 2.178243 9.019759 1.095990 9.813695 6.628547 4.351841 7.061307 2.530002 10.292610 2.495230 9.603398 0.000000 C15H8FNS 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 0 245.23060319999985 AuxInfo=1/0/N:15,17,11,13,16,12,14,10,18,6,7,4,8,9,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:26SFN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s4;s5;s3s6;s1s7;s1s4;s6;s7;s8;s9;s11;s12;s13s15;s2s14s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9938117 0.2149685 0.1767387 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42596 LenC2= 7255 LenP2D= 24128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.56D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 196 196 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1127.72188974325 -1126.98226720508 0.739622538173 -1127.66246269368 -0.680195488602 -1127.99672020244 -0.334257508764 -1128.01864804220 -0.021927839759 -1128.03467148668 -0.016023444477 -1128.03681172292 -0.002140236236 -1128.03706272710 -0.000251004184 -1128.03714132854 -0.000078601441 -1128.03715146703 -0.000010138491 -1128.03715303873 -0.000001571700 -1128.03716723048 -0.000014191751 -1128.03716714746 0.000000083022 -1128.03716715744 -0.000000009980 -1128.03716750919 -0.000000351752 -1128.03716754073 -0.000000031535 -1128.03716754124 -0.000000000512 -1128.03716754131 -0.000000000067 -1128.03716754131 -0.000000000005 -1128.03716754 19 1.123390050561e+03 -5.162629925620e+03 1.653322300641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 939524096 MDV= 720753362 LenX= 720753362 LenY= 720711305 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= 20910 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939948. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.12D-14 1.23D-09 XBig12= 1.43D+03 2.54D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.12D-14 1.23D-09 XBig12= 2.43D+02 2.81D+00. 78 vectors produced by pass 2 Test12= 1.12D-14 1.23D-09 XBig12= 2.14D+00 1.41D-01. 78 vectors produced by pass 3 Test12= 1.12D-14 1.23D-09 XBig12= 2.68D-03 5.31D-03. 74 vectors produced by pass 4 Test12= 1.12D-14 1.23D-09 XBig12= 7.69D-07 7.34D-05. 19 vectors produced by pass 5 Test12= 1.12D-14 1.23D-09 XBig12= 1.13D-10 1.03D-06. 2 vectors produced by pass 6 Test12= 1.12D-14 1.23D-09 XBig12= 1.14D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 407 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.417 13.185 198.427 -0.003 -0.006 68.264 771.907 103.661 522.076 -0.008 -0.020 103.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1601.900S Sun May 7 03:17:23 2017 -88.14653 -24.28855 -13.99595 -10.01043 -9.97795 -9.97166 -9.95409 -9.94829 -9.94253 -9.94183 -9.93449 -9.93343 -9.93178 -9.92065 -9.91843 -9.91268 -9.91147 -9.90859 -7.74800 -5.77053 -5.76497 -5.75895 -1.11794 -0.88490 -0.82609 -0.78584 -0.77143 -0.72812 -0.71960 -0.69815 -0.66866 -0.66312 -0.60458 -0.59177 -0.57203 -0.54868 -0.53318 -0.50105 -0.49487 -0.46787 -0.46308 -0.45060 -0.42820 -0.41365 -0.40964 -0.40450 -0.39700 -0.39175 -0.38959 -0.38849 -0.36873 -0.35135 -0.34469 -0.33785 -0.32268 -0.31889 -0.31852 -0.30811 -0.30520 -0.27188 -0.25311 -0.24459 -0.21890 -0.21178 -0.19795 -0.11377 -0.07709 -0.06435 -0.03306 -0.02280 -0.00961 0.00270 0.03908 0.04904 0.08686 0.09910 0.10375 0.11648 0.11667 0.12263 0.12803 0.13684 0.14213 0.14783 0.16118 0.17279 0.18112 0.20227 0.21047 0.21710 0.22587 0.23012 0.24040 0.24355 0.25662 0.25982 0.26340 0.26986 0.28551 0.29711 0.30352 0.30464 0.30657 0.31044 0.31699 0.33098 0.33316 0.33912 0.34659 0.34667 0.36265 0.36486 0.37108 0.37177 0.38176 0.38217 0.38947 0.39310 0.39862 0.40045 0.40546 0.40871 0.41894 0.43163 0.44241 0.45829 0.46412 0.46904 0.47309 0.48132 0.50407 0.51403 0.53377 0.55113 0.55453 0.57574 0.58533 0.59142 0.60558 0.60809 0.61585 0.62533 0.64587 0.66388 0.66823 0.68124 0.69756 0.73003 0.73726 0.76144 0.79908 0.82607 0.85409 0.87228 0.88090 0.90402 0.92191 0.92657 0.94234 0.95611 0.96578 0.97084 0.98120 0.99113 1.00838 1.01962 1.09182 1.10230 1.11254 1.13944 1.14598 1.17354 1.19993 1.22046 1.24184 1.24859 1.30520 1.31636 1.43447 1.45611 1.51456 1.92036 5.07182 5.10951 5.25325 7.47960 22.23231 22.40740 22.46772 22.52411 22.55080 22.56615 22.57610 22.61011 22.64982 22.66721 22.67710 22.71856 22.73193 22.77322 22.78753 31.57573 52.97643 191.74915 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 S F N C C C C C C C C C C C C C C C H H H H H H H H 0.267500 -0.196051 -0.082114 0.452317 -0.115745 0.212274 0.581909 -0.019727 -0.379901 -0.752786 -0.393167 -0.338072 -0.331825 -0.444898 -0.243826 -0.387726 -0.224491 0.343947 0.276542 0.231379 0.292775 0.256847 0.275861 0.226846 0.263822 0.228310 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 S F N C C C C C C C C C C C C C C C 0.267500 -0.196051 -0.082114 0.452317 -0.115745 0.212274 0.581909 -0.019727 -0.379901 -0.476244 -0.161788 -0.045298 -0.074978 -0.169038 -0.016980 -0.123904 0.003820 0.343947 0.00000 -4.56459126e-01 8.65722319e-01 -1.39586544e-05 3.58416951e+02 1.31845888e+01 1.98427363e+02 -2.55820728e-03 -6.40946774e-03 6.82640685e+01 -0.0029 -0.0022 -0.0021 1.7826 2.7954 8.6475 50.9522 84.2668 128.4855 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.9352 84.2652 128.4854 128.9091 174.3506 235.5127 252.1899 277.0125 290.3653 337.6322 366.7668 386.4138 398.6512 437.5816 451.5129 477.9040 523.5151 540.7877 564.1712 569.7157 617.3167 628.6751 667.5731 700.8088 743.5719 747.4912 768.3951 780.6559 798.1583 819.0601 837.8219 847.3994 860.4860 862.1901 879.0631 891.4081 948.6934 984.4271 986.8567 1010.2618 1019.6193 1074.4892 1093.4235 1124.2004 1160.1221 1174.8603 1184.4704 1222.3695 1244.1793 1260.3410 1281.6331 1334.8214 1365.5574 1391.2545 1410.9435 1425.9201 1445.7916 1462.0243 1516.8759 1561.6967 1580.6849 1606.1883 1616.8693 1626.1967 3122.5341 3134.7768 3154.3342 3160.9959 3164.8358 3167.4155 3167.9646 3182.7767 7.8632 4.8690 6.8475 6.6497 5.1246 5.5415 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