Gaussian 09 GINC-KIMIK2034 CBGUSER 000289919 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 170.1674 0 1 AuxInfo=1/0/N:12,10,8,11,7,9,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:19SO1N2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1;s1s3s4;s4s5;s4;s2s5;s8;s3s10;s9;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7100.inp" -scrdir="/scratch/" chk=000289919.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 5 5 7 8 8 9 10 10 11 12 12 12 5 6 9 6 11 6 7 8 7 9 13 10 14 12 11 15 16 17 18 19 1.7507 1.7442 1.2118 1.3551 1.3507 1.4241 1.4463 1.4077 1.3594 1.4759 1.0825 1.3885 1.089 1.4998 1.4202 1.088 1.0974 1.098 1.098 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 6 7 1 1 7 1 1 3 4 4 5 4 4 10 2 2 5 8 8 11 3 3 10 9 9 9 17 17 18 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 12 12 12 6 11 7 8 8 7 9 9 3 4 4 5 13 13 10 14 14 5 12 12 11 15 15 10 16 16 17 18 19 18 19 19 91.5538 115.9832 112.0716 117.6136 130.3148 113.0089 115.7302 131.2609 124.3122 110.7745 124.9133 112.5912 121.7641 125.6447 118.2653 120.3984 121.3363 120.296 122.7368 116.9672 119.8613 120.8048 119.3339 123.3632 116.1159 120.5209 111.8458 111.8537 110.8383 107.6918 107.1806 107.1844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 11 11 6 6 7 7 8 8 6 6 8 8 6 6 7 7 1 1 9 9 1 1 7 7 4 4 14 14 2 2 2 5 5 5 8 8 15 15 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 5 6 6 6 6 11 11 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 7 9 3 4 1 4 10 16 1 3 1 3 5 13 5 13 10 14 10 14 4 13 4 13 2 12 2 12 11 15 11 15 17 18 19 17 18 19 3 16 3 16 0.0027 -180.0 179.9987 -0.0019 179.9989 -0.0004 0.0003 -179.9999 0.0008 -179.9998 -179.9991 0.0002 0.0013 179.9996 -179.9988 -0.0005 0.0001 179.9995 -179.9998 -0.0004 -0.0028 179.9989 -179.9995 0.0022 -0.0216 179.9721 179.9751 -0.0312 -0.0002 179.9998 -179.9996 0.0004 -119.4989 119.601 0.0461 60.5075 -60.3926 -179.9475 0.0 -179.9998 180.0 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 114 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3804 LenP2D= 13131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.17D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00768 0.00893 0.01084 0.01521 0.01624 0.01752 0.01787 0.01936 0.01955 0.02030 0.02043 0.02130 0.02182 0.02237 0.07295 0.07477 0.14138 0.16000 0.16000 0.16000 0.16002 0.16023 0.16270 0.19779 0.22218 0.23343 0.23786 0.24959 0.25013 0.25037 0.26039 0.27586 0.30050 0.32423 0.33511 0.33901 0.33928 0.33958 0.34337 0.34932 0.35068 0.35737 0.37616 0.38270 0.41878 0.43293 0.46294 0.51626 0.51869 0.53536 0.90285 RFO step: Lambda=-2.85100829D-06. 1 2 3 0.00138272 0.00000199 0.00000000 0.00000171 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.44713 3.42706 2.39383 2.55466 2.57458 2.71971 2.72133 2.68767 2.62797 2.79889 2.06652 2.65860 2.07008 2.88442 2.69144 2.06710 2.06988 2.08923 2.08921 2.07911 1.55042 2.02383 1.96188 2.04020 2.28111 1.97367 2.06140 2.24812 2.13501 1.95623 2.19195 1.98258 2.15474 2.14587 2.06590 2.10385 2.11344 2.10711 2.12445 2.05163 2.08755 2.11328 2.08235 2.15694 2.02133 2.10492 1.93552 1.93562 1.89950 1.88076 1.90601 1.90607 0.00001 3.14158 3.14158 0.00000 -3.14158 -0.00001 0.00001 -3.14159 -0.00001 -3.14159 3.14158 0.00000 0.00002 -3.14159 -3.14157 0.00001 0.00000 3.14159 -3.14159 -0.00001 -0.00002 3.14159 -3.14159 0.00002 -0.00017 -3.14133 3.14140 0.00023 -0.00001 3.14159 3.14159 0.00000 -2.09616 2.09803 0.00087 1.04500 -1.04400 -3.14116 0.00000 -3.14159 -3.14159 0.00001 -0.00047 0.00010 -0.00002 -0.00038 0.00018 0.00001 0.00003 -0.00016 -0.00033 -0.00058 -0.00003 -0.00005 -0.00005 -0.00015 -0.00012 -0.00003 -0.00004 -0.00004 -0.00004 0.00005 0.00014 0.00001 0.00008 -0.00006 -0.00001 0.00007 -0.00018 0.00011 0.00016 -0.00027 0.00012 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00032 0.00031 0.00008 -0.00011 0.00003 -0.00014 -0.00004 0.00018 0.00017 0.00017 -0.00003 -0.00010 -0.00011 -0.00011 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 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00006 -0.00001 0.00006 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00057 0.00119 0.00058 -0.00049 0.00039 -0.00032 -0.00045 -0.00002 -0.00011 -0.00117 -0.00006 -0.00005 -0.00005 0.00000 -0.00027 -0.00006 -0.00001 -0.00010 -0.00010 -0.00017 -0.00028 -0.00001 0.00013 -0.00021 0.00008 -0.00011 0.00009 0.00002 -0.00021 -0.00009 0.00030 0.00035 0.00037 -0.00072 0.00008 0.00006 -0.00014 -0.00004 -0.00081 0.00085 0.00006 -0.00016 0.00010 -0.00022 0.00003 0.00019 -0.00001 -0.00001 -0.00052 0.00018 0.00019 0.00019 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 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00010 0.00002 0.00007 -0.00015 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00186 -0.00020 -0.00027 -0.00044 0.00012 0.00033 0.00040 -0.00033 -0.00053 -0.00092 0.00000 -0.00001 -0.00009 -0.00039 -0.00008 -0.00001 -0.00012 -0.00003 -0.00002 0.00028 0.00069 0.00010 0.00033 -0.00021 -0.00012 0.00028 -0.00071 0.00043 0.00070 -0.00093 0.00023 -0.00037 -0.00017 0.00054 -0.00010 0.00011 -0.00001 0.00008 -0.00084 0.00076 0.00042 -0.00061 0.00019 -0.00045 -0.00048 0.00092 0.00121 0.00128 -0.00016 -0.00033 -0.00103 -0.00104 -0.00004 -0.00003 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00004 0.00000 0.00003 -0.00001 -0.00008 -0.00001 -0.00006 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00007 0.00001 0.00006 0.00000 0.00084 -0.00081 0.00086 -0.00080 0.00002 0.00001 0.00000 -0.00001 -0.00023 -0.00145 -0.00085 0.00145 0.00023 0.00082 -0.00001 -0.00001 0.00000 -0.00001 -0.00129 0.00099 0.00031 -0.00092 0.00051 0.00001 -0.00005 -0.00035 -0.00063 -0.00209 -0.00006 -0.00006 -0.00014 -0.00039 -0.00035 -0.00007 -0.00013 -0.00014 -0.00012 0.00012 0.00042 0.00008 0.00046 -0.00041 -0.00005 0.00017 -0.00062 0.00045 0.00049 -0.00102 0.00053 -0.00002 0.00020 -0.00018 -0.00002 0.00017 -0.00016 0.00004 -0.00164 0.00160 0.00048 -0.00077 0.00029 -0.00066 -0.00045 0.00111 0.00121 0.00127 -0.00068 -0.00015 -0.00084 -0.00086 -0.00004 -0.00002 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00004 0.00000 0.00002 -0.00001 -0.00007 -0.00001 -0.00005 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00007 0.00001 0.00005 -0.00001 0.00082 -0.00078 0.00084 -0.00076 0.00002 0.00001 0.00000 0.00000 -0.00010 -0.00154 -0.00083 0.00152 0.00007 0.00078 -0.00001 -0.00001 -0.00001 -0.00001 3.44585 3.42805 2.39415 2.55373 2.57510 2.71973 2.72128 2.68731 2.62734 2.79680 2.06646 2.65854 2.06994 2.88403 2.69109 2.06703 2.06976 2.08910 2.08909 2.07922 1.55084 2.02391 1.96234 2.03979 2.28106 1.97384 2.06078 2.24857 2.13550 1.95521 2.19248 1.98255 2.15494 2.14569 2.06588 2.10402 2.11328 2.10714 2.12281 2.05323 2.08803 2.11251 2.08264 2.15628 2.02088 2.10603 1.93673 1.93689 1.89882 1.88061 1.90517 1.90521 -0.00003 3.14156 -3.14157 0.00000 3.14158 0.00001 0.00000 3.14159 0.00003 -3.14158 -3.14158 -0.00001 -0.00005 3.14159 3.14156 0.00001 0.00000 -3.14158 3.14157 -0.00001 0.00005 -3.14159 -3.14153 0.00001 0.00065 3.14107 -3.14095 -0.00053 0.00001 -3.14159 3.14159 0.00000 -2.09626 2.09649 0.00003 1.04652 -1.04392 -3.14038 -0.00001 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000575 0.000126 0.006795 0.001382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.879318e-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 1 1 2 3 3 4 4 4 5 5 7 8 8 9 10 10 11 12 12 12 5 6 9 6 11 6 7 8 7 9 13 10 14 12 11 15 16 17 18 19 1.8241 1.8135 1.2668 1.3519 1.3624 1.4392 1.4401 1.4223 1.3907 1.4811 1.0936 1.4069 1.0954 1.5264 1.4242 1.0939 1.0953 1.1056 1.1056 1.1002 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0|-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 = 0.0001 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 5 6 6 6 7 1 1 7 1 1 3 4 4 5 4 4 10 2 2 5 8 8 11 3 3 10 9 9 9 17 17 18 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 12 12 12 6 11 7 8 8 7 9 9 3 4 4 5 13 13 10 14 14 5 12 12 11 15 15 10 16 16 17 18 19 18 19 19 88.8326 115.9571 112.4073 116.8949 130.6978 113.083 118.1094 128.8076 122.3268 112.0838 125.5894 113.5933 123.4574 122.9493 118.3672 120.5417 121.0911 120.7282 121.7221 117.5496 119.6078 121.0821 119.3101 123.5837 115.8136 120.6028 110.897 110.9028 108.8334 107.7596 109.2062 109.2098 -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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 6 6 5 5 11 11 6 6 7 7 8 8 6 6 8 8 6 6 7 7 1 1 9 9 1 1 7 7 4 4 14 14 2 2 2 5 5 5 8 8 15 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 10 10 10 5 5 6 6 6 6 11 11 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 7 9 3 4 1 4 10 16 1 3 1 3 5 13 5 13 10 14 10 14 4 13 4 13 2 12 2 12 11 15 11 15 17 18 19 17 18 19 3 16 3 0.0006 179.9994 -180.001 0.0 180.0006 -0.0005 0.0003 180.0 -0.0006 -179.9996 -180.0008 0.0002 0.0011 180.0002 180.0013 0.0004 0.0003 -180.0001 180.0001 -0.0003 -0.0011 -180.0002 -179.9997 0.0013 -0.0098 180.0149 -180.0113 0.0134 -0.0004 -180.0004 180.0 0.0 -120.1009 120.2083 0.0497 59.8742 -59.8166 -179.9752 0.0001 180.0004 180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 0 170.1674 AuxInfo=1/0/N:12,10,8,11,7,9,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:19SO1N2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1;s1s3s4;s4s5;s4;s2s5;s8;s3s10;s9;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.896299 0.000000 2.746424 5.618220 0.000000 2.613873 4.640378 2.464413 0.000000 1.750664 2.334783 3.842291 2.334575 0.000000 1.744163 4.442218 1.355059 1.424139 2.504500 0.000000 2.602511 3.630382 3.678967 1.446319 1.359358 2.380752 0.000000 3.943126 6.029031 2.855433 1.407737 3.702988 2.422474 2.590008 0.000000 2.736170 1.211778 5.224173 3.784111 1.475919 3.923166 2.583110 5.112991 0.000000 4.460315 6.945915 2.439593 2.400199 4.702123 2.725649 3.796754 1.388509 6.169607 0.000000 3.953892 6.735803 1.350743 2.762306 4.721829 2.294442 4.188245 2.430803 6.179563 1.420244 0.000000 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1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74107 1.22730 0.97848 1.00577 1.09862 0.84451 1.79135 1.79875 1.80653 0.21117 0.20966 0.20903 0.61867 0.71964 0.80999 0.24842 0.44430 0.80570 1.13247 0.85919 0.97647 0.84362 1.30005 1.14892 0.95048 0.38161 0.23962 0.33897 1.15972 0.83036 0.88575 0.74429 0.92261 1.17555 0.83751 -0.16444 0.26417 0.27082 1.17431 0.81394 0.75728 0.35998 0.92890 0.90367 0.79971 -0.16914 -0.33471 0.21364 1.17435 0.81384 0.75097 0.64173 0.92855 0.87185 0.83108 -0.01166 -0.06484 0.30464 1.17427 0.81389 0.74460 0.69510 0.88759 0.90985 0.82048 0.06952 0.22211 0.26436 1.17430 0.81393 0.74542 0.58246 0.90992 0.95081 0.78176 0.08164 0.12837 0.22263 1.17437 0.81403 0.75673 0.53505 0.92778 0.95443 0.74080 0.01799 0.19094 0.22413 1.17453 0.81384 0.79580 0.25880 0.91385 0.90324 0.69065 0.02453 0.04820 0.13937 1.17436 0.81414 0.75658 0.49438 0.94311 0.91957 0.76669 0.07688 -0.02964 0.24707 1.17443 0.81415 0.77004 0.50402 0.91685 0.91509 0.74853 0.15177 0.15922 0.21798 1.17416 0.81426 0.72871 0.70074 0.93009 0.89908 0.92857 0.23727 0.17028 0.20454 0.51531 0.21186 0.51712 0.22655 0.51573 0.24747 0.51478 0.23695 0.50724 0.24748 0.50726 0.24748 0.50498 0.22998 1.7964 -5.7446 0.0001 6.0189 -72.1527 -77.0706 -78.1887 5.4253 0.0027 -0.0013 3.6513 -1.2666 -2.3847 5.4253 0.0027 -0.0013 79.6047 -48.1073 0.0141 9.9114 -52.3588 -0.0028 -1.3465 -5.7683 0.0088 0.0028 -2401.4268 -658.9382 -91.2212 103.8901 0.0211 -30.4258 0.0177 -0.0336 0.0258 -552.0313 -455.1873 -129.8038 -0.0097 -0.0009 1.5436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.1674 AuxInfo=1/0/N:12,10,8,11,7,9,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:19SO1N2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1;s1s3s4;s4s5;s4;s2s5;s8;s3s10;s9;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.032767 0.000000 2.781802 5.765540 0.000000 2.706057 4.742220 2.482633 0.000000 1.824145 2.390760 3.878677 2.368714 0.000000 1.813522 4.584414 1.351867 1.439211 2.545893 0.000000 2.692693 3.704006 3.688939 1.440064 1.390662 2.392735 0.000000 4.042006 6.141109 2.874300 1.422252 3.753057 2.438442 2.601467 0.000000 2.840263 1.266761 5.290773 3.808208 1.481109 3.988361 2.590234 5.144532 0.000000 4.550099 7.085873 2.455876 2.429701 4.763277 2.742099 3.821881 1.406871 6.226127 0.000000 4.014710 6.885559 1.362410 2.786306 4.771964 2.301304 4.205366 2.446976 6.244946 1.424246 0.000000 4.249293 2.442907 6.421369 4.495091 2.571909 5.072431 3.070477 5.628075 1.526367 6.891722 7.187159 0.000000 3.745841 4.168262 4.666855 2.237422 2.187254 3.427360 1.093553 2.974996 2.923247 4.346862 4.996512 2.823031 0.000000 4.898255 6.620134 3.969729 2.192309 4.255082 3.446181 2.921705 1.095438 5.503252 2.184253 3.449445 5.695604 2.881298 0.000000 5.643709 8.145319 3.424250 3.434673 5.797385 3.834361 4.760826 2.182846 7.242379 1.093864 2.179528 7.807724 5.139110 2.537281 0.000000 4.867731 7.828293 2.086993 3.881448 5.804014 3.279766 5.296887 3.443449 7.263927 2.194676 1.095335 8.258061 6.089572 4.363834 2.517373 0.000000 4.591387 3.167894 6.514174 4.441338 2.866997 5.179942 3.045092 5.440821 2.180809 6.745232 7.162843 1.105574 2.603893 5.395967 7.600924 8.241953 0.000000 4.591383 3.168521 6.513829 4.440616 2.866670 5.179560 3.044253 5.439933 2.180873 6.744473 7.162312 1.105563 2.602630 5.394889 7.600091 8.241465 1.786117 0.000000 4.990537 2.547857 7.361485 5.556558 3.482940 6.026182 4.147403 6.721044 2.150467 7.968012 8.202776 1.100216 3.917188 6.793697 8.898043 9.259817 1.798073 1.798104 0.000000 2.1349943 0.5160210 0.4166790 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3791 LenP2D= 13040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.23D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -874.227368488316 -874.198778646431 0.028589841885 -874.412999873777 -0.214221227346 -874.412151199045 0.000848674732 -874.468965038636 -0.056813839592 -874.474097005304 -0.005131966667 -874.474700873217 -0.000603867913 -874.474754179619 -0.000053306401 -874.474766768563 -0.000012588945 -874.474767418123 -0.000000649560 -874.474888325785 -0.000120907662 -874.474888375577 -0.000000049792 -874.474888325365 0.000000050212 -874.474888456928 -0.000000131563 -874.474888466718 -0.000000009790 -874.474888467105 -0.000000000387 -874.474888467142 -0.000000000037 -874.474888467161 -0.000000000019 -874.474888467 18 8.718678099576e+02 -3.510514430537e+03 1.036699909448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.06743309e-01 -2.26010709e+00 4.63115635e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.008789392 0.050164414 -0.000006992 -0.039663049 0.070579360 0.000018258 -0.004880887 0.008173236 -0.000001485 -0.010480321 -0.009406388 0.000003859 -0.018874962 -0.000778482 0.000006659 0.019513572 -0.007999427 0.000001848 0.024001424 -0.018774427 -0.000003061 -0.003548100 -0.008759309 0.000002766 0.032372480 -0.059709643 -0.000028469 0.011801144 0.002101190 -0.000000749 0.006403782 0.000828972 -0.000000845 -0.013695618 -0.012210829 0.000000558 -0.004679992 -0.006231379 0.000001319 0.000266851 -0.004353892 0.000000598 0.003911117 -0.001547625 0.000000238 -0.001192103 -0.000393107 0.000000201 0.003489708 -0.002608571 0.003572638 0.003497657 -0.002609663 -0.003569137 0.000546690 0.003535570 0.000001795 0.070579360 0.017048639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -874.486198636141 -874.486222093563 -0.000023457422 -874.486118627095 0.000103466469 -874.486245587093 -0.000126959999 -874.486251684054 -0.000006096961 -874.486251769032 -0.000000084978 -874.486251806545 -0.000000037513 -874.486251807072 -0.000000000526 -874.486251807365 -0.000000000294 -874.486251807394 -0.000000000029 -874.486251807390 0.000000000005 -874.486251807 11 8.711419414402e+02 -3.485474258162e+03 1.024640480549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74111 1.22723 0.97942 1.00537 1.10244 0.86366 1.79029 1.79662 1.80701 0.21160 0.21038 0.20929 0.60058 0.68656 0.81096 0.28508 0.46546 0.83231 1.13257 0.85912 0.97991 0.86926 1.27619 1.13260 0.94584 0.38788 0.27292 0.35269 1.15974 0.83034 0.88704 0.75154 0.92238 1.16970 0.83644 -0.15682 0.26160 0.27408 1.17433 0.81396 0.75727 0.37177 0.92651 0.89745 0.79676 -0.17637 -0.35420 0.21342 1.17447 0.81387 0.74797 0.66231 0.91158 0.84222 0.81476 -0.02167 -0.03504 0.29852 1.17437 0.81389 0.74191 0.72444 0.87146 0.89289 0.80528 0.08176 0.21019 0.26101 1.17435 0.81395 0.74655 0.60312 0.90817 0.93993 0.77239 0.06667 0.11981 0.23243 1.17441 0.81405 0.75632 0.54871 0.91756 0.94859 0.73721 0.01957 0.18807 0.22843 1.17463 0.81388 0.79308 0.31797 0.89670 0.88667 0.67607 0.02672 0.03102 0.15912 1.17439 0.81417 0.75671 0.50199 0.93639 0.91574 0.76231 0.07049 -0.02306 0.24861 1.17444 0.81416 0.77059 0.50525 0.91467 0.91095 0.74681 0.15354 0.15459 0.22001 1.17420 0.81428 0.72799 0.70853 0.93039 0.88312 0.92429 0.23860 0.16561 0.20000 0.51060 0.22183 0.51384 0.23260 0.51268 0.25230 0.51514 0.23529 0.50475 0.25432 0.50476 0.25436 0.50492 0.22927 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N C C C C C C C C C H H H H H H H 0.374633 -0.208973 0.063958 0.579108 -0.208983 -0.577196 -0.377359 -0.332914 0.224139 -0.157736 -0.365009 -0.767007 0.267570 0.253564 0.235024 0.249568 0.240928 0.240874 0.265811 0.00000 9.11352538e-01 -2.30751956e+00 2.22891745e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3164 -5.8651 0.0006 6.3060 -73.5973 -76.7645 -78.8318 5.7951 -0.0004 0.0005 2.8005 -0.3666 -2.4339 5.7951 -0.0004 0.0005 92.9002 -52.4813 0.0305 10.8444 -56.9411 0.0187 -0.4154 -7.8184 0.0104 -0.0022 -2485.3887 -693.7106 -92.6915 115.7529 -0.0761 -27.4857 0.0238 -0.0978 0.0168 -569.5345 -467.4257 -136.7618 0.0109 -0.0300 3.4512 0 -874.4862518 5.556E-9 2.085E-4 2.0821238,-0.2725663,-1.8095575,4.3085098,-0.0003142,0.0003512 C01 [X(C9H7N1O1S1)] 0.9113525 -2.3075196 0.0002229 @ -0.000418586 -0.000495758 -0.000000308 -0.000107703 -0.000083173 -0.000016575 -0.000498252 -0.000129323 0.000000529 -0.000039547 -0.000029490 0.000002292 -0.000117470 0.000144581 -0.000011510 0.000684925 0.000277598 -0.000001785 -0.000244204 0.000189893 -0.000003630 -0.000071103 0.000002688 0.000001255 0.000726570 -0.000108191 0.000046245 -0.000153067 0.000212577 -0.000000425 0.000385320 -0.000271372 -0.000000038 0.000275111 0.000330417 -0.000013223 0.000016258 0.000024080 -0.000000020 0.000020866 0.000047667 -0.000000119 -0.000058415 -0.000047929 -0.000000230 -0.000081528 0.000075466 0.000000158 -0.000129759 -0.000051255 -0.000046990 -0.000132824 -0.000056483 0.000045180 -0.000056593 -0.000031993 -0.000000806 170.1674 AuxInfo=1/0/N:12,10,8,11,7,9,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:19SO1N2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1;s1s3s4;s4s5;s4;s2s5;s8;s3s10;s9;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000289919 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H7NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.1674 0 1 AuxInfo=1/0/N:12,10,8,11,7,9,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:19SO1N2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1;s1s3s4;s4s5;s4;s2s5;s8;s3s10;s9;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7471.inp" -scrdir="/scratch/" chk=000289919-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 000289919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000728 0.000209 0.007532 0.002072 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.849281e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 715.2055340497 142 328 142 46 46 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.1674 AuxInfo=1/0/N:12,10,8,11,7,9,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:19SO1N2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1;s1s3s4;s4s5;s4;s2s5;s8;s3s10;s9;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.032767 0.000000 2.781803 5.765541 0.000000 2.706057 4.742221 2.482633 0.000000 1.824145 2.390761 3.878677 2.368713 0.000000 1.813523 4.584414 1.351867 1.439210 2.545893 0.000000 2.692694 3.704007 3.688939 1.440063 1.390662 2.392734 0.000000 4.042007 6.141110 2.874301 1.422252 3.753056 2.438442 2.601467 0.000000 2.840262 1.266762 5.290773 3.808207 1.481109 3.988361 2.590234 5.144532 0.000000 4.550100 7.085874 2.455876 2.429701 4.763277 2.742099 3.821881 1.406871 6.226127 0.000000 4.014711 6.885560 1.362410 2.786306 4.771964 2.301305 4.205366 2.446976 6.244946 1.424246 0.000000 4.249293 2.442908 6.421369 4.495091 2.571910 5.072431 3.070477 5.628074 1.526368 6.891721 7.187159 0.000000 3.745842 4.168263 4.666856 2.237422 2.187254 3.427360 1.093554 2.974997 2.923247 4.346863 4.996513 2.823030 0.000000 4.898256 6.620135 3.969730 2.192309 4.255081 3.446181 2.921704 1.095438 5.503252 2.184253 3.449444 5.695604 2.881298 0.000000 5.643709 8.145319 3.424249 3.434674 5.797385 3.834360 4.760825 2.182845 7.242378 1.093863 2.179527 7.807723 5.139110 2.537281 0.000000 4.867732 7.828294 2.086993 3.881449 5.804014 3.279767 5.296887 3.443449 7.263927 2.194676 1.095335 8.258061 6.089572 4.363834 2.517372 0.000000 4.591387 3.167895 6.514174 4.441337 2.866996 5.179942 3.045092 5.440821 2.180809 6.745232 7.162842 1.105574 2.603892 5.395967 7.600923 8.241953 0.000000 4.591383 3.168522 6.513829 4.440615 2.866670 5.179559 3.044253 5.439933 2.180874 6.744473 7.162311 1.105563 2.602629 5.394889 7.600090 8.241465 1.786118 0.000000 4.990537 2.547857 7.361486 5.556558 3.482941 6.026182 4.147404 6.721044 2.150467 7.968012 8.202776 1.100217 3.917188 6.793697 8.898043 9.259818 1.798074 1.798105 0.000000 C9H7NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.1674 AuxInfo=1/0/N:12,10,8,11,7,9,4,5,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.1/rA:19SO1N2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1;s1s3s4;s4s5;s4;s2s5;s8;s3s10;s9;s7;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 2.1349937 0.5160210 0.4166790 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= 4095 NPrTT= 20775 LenC2= 3791 LenP2D= 13040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.23D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -874.241638593155 -874.038813131035 0.202825462120 -874.324770436144 -0.285957305109 -874.360066234337 -0.035295798193 -874.471374937205 -0.111308702868 -874.484038503407 -0.012663566202 -874.485613189329 -0.001574685922 -874.486080682920 -0.000467493591 -874.486124619278 -0.000043936358 -874.486126967693 -0.000002348415 -874.486251687486 -0.000124719792 -874.486251254647 0.000000432838 -874.486251821870 -0.000000567223 -874.486251870345 -0.000000048474 -874.486251901313 -0.000000030969 -874.486251904066 -0.000000002753 -874.486251904208 -0.000000000142 -874.486251904200 0.000000000008 -874.486251904205 -0.000000000005 -874.486251904 19 8.711419343340e+02 -3.485474140190e+03 1.024640419902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014649. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.36D-15 1.67D-09 XBig12= 6.81D+02 1.83D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.36D-15 1.67D-09 XBig12= 1.83D+02 2.78D+00. 57 vectors produced by pass 2 Test12= 7.36D-15 1.67D-09 XBig12= 1.34D+00 1.46D-01. 57 vectors produced by pass 3 Test12= 7.36D-15 1.67D-09 XBig12= 1.02D-03 3.91D-03. 49 vectors produced by pass 4 Test12= 7.36D-15 1.67D-09 XBig12= 3.03D-07 5.79D-05. 12 vectors produced by pass 5 Test12= 7.36D-15 1.67D-09 XBig12= 4.83D-11 8.94D-07. 2 vectors produced by pass 6 Test12= 7.36D-15 1.67D-09 XBig12= 3.03D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.82D-15 Solved reduced A of dimension 291 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.036 -8.566 122.971 -0.012 0.004 51.255 443.099 -61.165 307.180 -0.032 0.011 77.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT610.800S 2018-04-13T00:32:49.000+02:00 -88.12852 -18.76560 -14.02298 -10.00727 -9.98259 -9.96007 -9.95812 -9.94908 -9.94668 -9.94398 -9.93498 -9.91180 -7.72935 -5.75124 -5.74687 -5.74054 -0.96016 -0.89597 -0.81410 -0.75638 -0.71286 -0.68973 -0.67191 -0.60949 -0.57087 -0.56054 -0.49644 -0.47404 -0.44889 -0.44287 -0.42584 -0.41229 -0.39172 -0.38814 -0.38460 -0.37516 -0.35093 -0.34898 -0.33973 -0.32311 -0.31113 -0.29349 -0.23999 -0.22749 -0.22677 -0.21505 -0.12046 -0.07271 -0.05023 -0.01569 0.00881 0.03919 0.07087 0.07517 0.09708 0.10351 0.11799 0.12123 0.12582 0.16150 0.16248 0.17893 0.19050 0.19299 0.21737 0.22554 0.23580 0.24603 0.25096 0.26092 0.27250 0.29104 0.29149 0.31291 0.31896 0.32733 0.33735 0.34712 0.35936 0.36422 0.36583 0.37328 0.38531 0.38732 0.39191 0.40948 0.42602 0.45118 0.46313 0.47549 0.47590 0.49902 0.52449 0.54200 0.56515 0.57659 0.59298 0.59999 0.62010 0.63758 0.67056 0.68238 0.70911 0.74175 0.74900 0.79710 0.83654 0.86978 0.87442 0.88450 0.91166 0.93735 0.97259 0.99017 1.02630 1.04502 1.06981 1.09693 1.10469 1.12370 1.20118 1.24938 1.32187 1.37261 1.44529 1.64320 5.08183 5.11217 5.23017 7.49550 22.29393 22.42654 22.46644 22.55463 22.58209 22.60056 22.61615 22.69030 22.73966 31.51574 41.52608 191.76915 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N C C C C C C C C C H H H H H H H 0.374632 -0.208973 0.063956 0.579103 -0.208979 -0.577189 -0.377358 -0.332914 0.224134 -0.157737 -0.365007 -0.767008 0.267569 0.253564 0.235024 0.249567 0.240928 0.240874 0.265812 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N C C C C C C C C C 0.374632 -0.208973 0.063956 0.579103 -0.208979 -0.577189 -0.109789 -0.079350 0.224134 0.077288 -0.115440 -0.019394 0.00000 -9.06263648e-01 2.30952444e+00 2.22314875e-04 2.06035957e+02 -8.56632097e+00 1.22971277e+02 -1.19069838e-02 3.88342039e-03 5.12551211e+01 -0.0001 0.0004 0.0013 7.0383 7.4406 12.1929 71.3144 88.3955 95.4590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.3082 88.3930 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