Gaussian 09 GINC-KIMIK2024 CBGUSER 000030121 EM64L-G09RevD.01 30-Apr-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 179.60629999999992 0 1 AuxInfo=1/0/N:11,10,8,7,6,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:16ClSN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s2;s3s5;s1s5;s6;s2s3s4;s7;s8s10;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19577.inp" -scrdir="/scratch/" chk=000030121.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 000030121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 5 5 6 7 8 8 10 10 11 7 5 9 6 9 9 15 16 6 7 8 10 11 12 11 13 14 1.7221 1.7242 1.7104 1.3872 1.3126 1.3595 1.0146 1.0147 1.3982 1.4042 1.4119 1.3972 1.3978 1.0863 1.3905 1.0878 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 9 9 15 2 2 6 3 3 5 1 1 5 6 6 11 2 2 3 7 7 11 8 8 10 2 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 9 9 15 16 16 6 7 7 5 8 8 5 10 10 11 12 12 3 4 4 11 13 13 10 14 14 89.6706 109.5706 121.7944 121.7747 116.4309 109.0855 129.0399 121.8746 115.1672 126.1521 118.6807 122.3516 119.3567 118.2915 119.7428 120.3296 119.9276 116.5061 119.2822 124.2116 120.8669 120.3525 118.7806 120.5434 119.6092 119.8474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 9 9 6 6 15 15 16 16 2 2 7 7 2 2 6 6 3 3 5 5 1 1 5 5 6 6 12 12 7 7 13 13 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 5 5 9 9 6 6 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 6 7 3 4 5 8 2 4 2 3 2 3 3 8 3 8 1 10 1 10 11 12 11 12 11 13 11 13 10 14 10 14 8 14 8 14 0.0057 -179.9882 -0.0109 -179.9401 -0.0076 179.9958 0.0124 179.9377 -0.0832 179.9935 -179.9873 0.0894 -0.0002 179.9967 179.9943 -0.0088 -0.1431 179.9971 179.8636 0.0038 -179.9946 -0.0064 0.0089 179.9971 -179.8629 0.0998 0.0012 179.9639 -0.0041 -179.9992 -179.9924 0.0126 -0.001 179.994 -179.9643 0.0307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 100 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 16 16 16 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= 3570 NPrTT= 17635 LenC2= 3282 LenP2D= 11220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.33D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01821 0.01912 0.02007 0.02024 0.02051 0.02080 0.02152 0.02156 0.02173 0.02179 0.02228 0.02228 0.02292 0.09769 0.14234 0.16000 0.16059 0.16086 0.16206 0.20153 0.22362 0.24554 0.24996 0.25244 0.25753 0.25955 0.28749 0.33332 0.35149 0.35242 0.35350 0.40559 0.41358 0.44435 0.45198 0.45226 0.45555 0.46458 0.47215 0.50310 0.54205 0.66768 RFO step: Lambda=-1.43385208D-06. 1 2 0.00060666 0.00000033 0.00000032 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.44819 3.42742 3.53906 2.65831 2.49237 2.59157 1.91875 1.92378 2.71681 2.64593 2.67287 2.66233 2.66500 2.06587 2.68085 2.06584 2.06880 1.49956 1.95112 2.13005 2.06127 2.09186 1.93708 2.24680 2.09931 2.01299 2.18578 2.08441 2.09099 2.08828 2.10392 2.08118 2.07956 2.12244 2.02402 2.07454 2.18462 2.07806 2.09292 2.11221 2.11950 2.08884 2.07485 0.00014 -3.14154 -0.00013 -3.14159 0.00004 3.14154 0.00008 3.14153 -0.00015 3.14159 3.14143 -0.00001 -0.00014 3.14154 3.14153 0.00002 0.00000 -3.14149 3.14150 0.00001 -3.14153 0.00005 -0.00004 3.14155 -3.14152 0.00006 -0.00003 3.14155 0.00002 -3.14157 -3.14157 0.00003 0.00002 -3.14158 -3.14156 0.00002 -0.00041 -0.00038 0.00018 0.00010 0.00017 0.00001 0.00005 0.00000 0.00041 0.00021 -0.00006 0.00012 0.00010 0.00003 0.00012 0.00008 0.00003 0.00003 -0.00005 0.00000 0.00006 -0.00006 0.00012 -0.00009 -0.00004 -0.00011 0.00001 0.00010 0.00005 0.00011 -0.00016 -0.00007 0.00001 0.00006 0.00002 -0.00003 0.00001 0.00014 -0.00008 -0.00006 0.00003 0.00000 -0.00002 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 -0.00139 -0.00177 0.00012 0.00010 -0.00011 -0.00004 0.00011 -0.00006 0.00019 0.00042 -0.00002 0.00002 0.00010 -0.00002 -0.00004 0.00012 0.00001 0.00045 0.00048 -0.00020 0.00107 -0.00087 0.00030 -0.00016 -0.00014 -0.00051 0.00023 0.00029 0.00025 0.00007 -0.00033 -0.00012 0.00015 -0.00003 -0.00072 -0.00036 0.00107 0.00046 -0.00011 -0.00035 -0.00016 -0.00001 0.00016 0.00016 0.00009 -0.00015 -0.00003 0.00003 -0.00010 0.00010 -0.00003 -0.00001 0.00012 -0.00003 0.00011 -0.00015 -0.00002 -0.00009 0.00003 0.00003 0.00009 -0.00004 0.00002 0.00007 0.00012 -0.00006 -0.00002 0.00002 0.00003 -0.00004 -0.00003 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00054 -0.00046 0.00087 0.00003 -0.00001 -0.00012 0.00000 0.00005 0.00069 0.00016 -0.00022 0.00018 0.00007 0.00008 0.00012 0.00009 0.00004 -0.00042 -0.00042 -0.00005 -0.00010 0.00015 0.00041 -0.00031 -0.00010 -0.00005 -0.00025 0.00030 0.00003 0.00029 -0.00032 -0.00025 -0.00003 0.00028 0.00049 -0.00009 -0.00040 0.00030 -0.00027 -0.00003 0.00008 0.00006 -0.00014 -0.00046 -0.00021 0.00044 0.00007 -0.00011 0.00022 -0.00027 0.00012 0.00012 -0.00028 0.00019 -0.00022 0.00044 0.00013 0.00022 -0.00010 -0.00009 -0.00029 0.00018 -0.00002 -0.00021 -0.00024 0.00014 0.00011 -0.00010 -0.00011 0.00010 0.00009 -0.00007 -0.00007 -0.00003 -0.00004 -0.00005 -0.00005 -0.00005 -0.00004 -0.00193 -0.00223 0.00099 0.00013 -0.00013 -0.00016 0.00011 -0.00001 0.00087 0.00058 -0.00024 0.00020 0.00017 0.00005 0.00008 0.00020 0.00005 0.00002 0.00006 -0.00025 0.00097 -0.00072 0.00071 -0.00046 -0.00025 -0.00057 -0.00002 0.00059 0.00028 0.00037 -0.00065 -0.00037 0.00012 0.00025 -0.00022 -0.00045 0.00067 0.00076 -0.00038 -0.00037 -0.00008 0.00006 0.00002 -0.00030 -0.00012 0.00028 0.00004 -0.00008 0.00013 -0.00018 0.00009 0.00011 -0.00016 0.00016 -0.00011 0.00030 0.00010 0.00013 -0.00006 -0.00006 -0.00020 0.00014 0.00000 -0.00013 -0.00013 0.00008 0.00009 -0.00009 -0.00008 0.00006 0.00006 -0.00003 -0.00004 -0.00004 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 3.44625 3.42519 3.54006 2.65844 2.49224 2.59141 1.91886 1.92377 2.71768 2.64651 2.67263 2.66253 2.66517 2.06592 2.68093 2.06604 2.06885 1.49958 1.95118 2.12981 2.06224 2.09114 1.93779 2.24634 2.09906 2.01242 2.18577 2.08500 2.09127 2.08864 2.10327 2.08081 2.07968 2.12269 2.02380 2.07409 2.18529 2.07881 2.09253 2.11184 2.11942 2.08890 2.07487 -0.00016 3.14153 0.00016 -3.14155 -0.00004 -3.14152 -0.00010 -3.14157 -0.00004 3.14143 -3.14159 -0.00012 0.00016 -3.14154 -3.14153 -0.00004 -0.00006 3.14149 -3.14155 0.00000 3.14152 -0.00007 0.00004 -3.14155 3.14158 -0.00002 0.00003 -3.14157 -0.00001 3.14157 3.14158 -0.00002 -0.00002 3.14158 3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000413 0.000100 0.001980 0.000607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.422982e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 4 4 5 5 6 7 8 8 10 10 11 7 5 9 6 9 9 15 16 6 7 8 10 11 12 11 13 14 1.8247 1.8137 1.8728 1.4067 1.3189 1.3714 1.0154 1.018 1.4377 1.4002 1.4144 1.4088 1.4103 1.0932 1.4186 1.0932 1.0948 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 5 6 9 9 15 2 2 6 3 3 5 1 1 5 6 6 11 2 2 3 7 7 11 8 8 10 2 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 9 9 15 16 16 6 7 7 5 8 8 5 10 10 11 12 12 3 4 4 11 13 13 10 14 14 85.9186 111.791 122.043 118.1021 119.8549 110.9865 128.7321 120.2813 115.3358 125.2362 119.428 119.805 119.6494 120.5456 119.2429 119.1501 121.607 115.9681 118.8625 125.1695 119.0639 119.9152 121.0209 121.4383 119.6818 118.8799 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 5 5 9 9 6 6 15 15 16 16 2 2 7 7 2 2 6 6 3 3 5 5 1 1 5 5 6 6 12 12 7 7 13 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 5 5 9 9 6 6 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 6 7 3 4 5 8 2 4 2 3 2 3 3 8 3 8 1 10 1 10 11 12 11 12 11 13 11 13 10 14 10 14 8 14 8 0.008 180.0031 -0.0074 -179.9998 0.0023 -180.003 0.0044 -180.0038 -0.0085 179.9999 -180.0091 -0.0007 -0.0079 -180.003 -180.0035 0.0014 0.0001 180.0057 -180.0052 0.0004 180.0034 0.003 -0.0021 -180.0025 180.004 0.0032 -0.0016 -180.0024 0.0009 180.0012 180.0013 0.0017 0.001 180.0006 180.0018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 179.60629999999992 AuxInfo=1/0/N:11,10,8,7,6,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:16ClSN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s2;s3s5;s1s5;s6;s2s3s4;s7;s8s10;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 3.413687 0.000000 5.087274 2.579190 0.000000 6.041519 2.654841 2.361716 0.000000 2.743223 1.724240 2.351402 3.750081 0.000000 4.045910 2.550418 1.387216 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0.00012 0.00057 -0.00007 0.00000 0.00001 -0.00071 -0.00032 0.00000 0.01241 0.01119 -0.00264 0.01053 -0.01397 -0.01116 -0.01059 -0.03408 -0.04703 -0.02493 -0.07569 0.03571 0.01070 -0.08065 0.00023 0.02528 -0.04274 0.01244 0.00003 -0.03263 0.00642 -0.00007 0.01197 -0.00037 0.00012 -0.05409 0.00013 -0.00008 0.00004 -0.00007 -0.06298 -0.00013 0.32327 -1.10260 -0.48185 -0.00405 1.50536 0.54334 0.48194 0.34284 0.13473 0.01467 -0.68554 0.69204 0.72302 -0.00160 0.41361 -0.00107 0.34411 -0.11530 -0.23748 -0.00540 -0.19067 -0.00027 0.11292 -0.02492 0.03503 0.00041 -0.05654 0.00150 -0.11820 -0.04023 -0.01288 -0.66465 -0.09705 -0.00003 -0.00110 -0.05337 -0.07196 -0.00239 0.12191 -0.22025 0.00167 -0.15651 -0.05721 -0.09353 -0.00183 0.38336 -0.25652 1.16065 1.87993 0.80193 0.51072 0.17759 -1.56419 0.53820 0.20952 -0.01052 -0.04584 0.16386 0.04841 -0.32416 0.09887 -0.08877 -0.16926 0.81399 0.10306 -0.22058 0.00019 0.03379 0.07773 -0.00002 0.00769 0.00748 -0.04244 -0.00550 -0.04511 0.03861 -0.00648 0.02357 -0.01017 0.00075 -0.00190 0.00258 0.00145 -0.00857 -0.00140 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74381 1.22404 0.97446 1.00964 1.08938 0.91885 1.80136 1.78504 1.80247 0.22702 0.22815 0.22750 0.91043 0.70483 0.91822 0.90177 0.56746 0.95969 0.74100 1.22740 0.97707 1.00691 1.09263 0.78879 1.79133 1.79967 1.80835 0.21110 0.20942 0.20864 0.62058 0.73262 0.83603 0.25433 0.47509 0.84855 1.15964 0.83043 0.87789 0.72087 0.95545 1.06880 0.94096 0.01525 0.15254 0.29605 1.15900 0.83143 0.81763 0.70654 0.95290 0.99938 1.21948 0.16681 0.18207 0.52970 1.17421 0.81384 0.73951 0.64921 0.90383 0.89302 0.87867 -0.10616 0.04502 0.28785 1.17432 0.81392 0.77078 0.29149 0.87397 0.92192 0.82064 -0.00656 -0.16851 0.19538 1.17431 0.81394 0.74071 0.67805 0.93089 0.81699 0.86145 -0.01298 -0.04025 0.23775 1.17434 0.81410 0.75251 0.52876 0.91522 0.94154 0.77386 0.03170 0.18148 0.23846 1.17432 0.81413 0.78226 0.38192 0.88467 0.89690 0.83585 0.03704 0.20931 0.23400 1.17432 0.81409 0.75143 0.50087 0.93783 0.91125 0.79247 0.15124 -0.02302 0.23449 1.17437 0.81415 0.75650 0.49849 0.93333 0.93008 0.76535 0.03543 0.03899 0.24815 0.51604 0.22572 0.51528 0.23249 0.51865 0.24354 0.49293 0.18030 0.48667 0.17254 -2.4989 0.2188 0.0005 2.5085 -55.4937 -77.2284 -81.2181 -8.5549 -0.0065 0.0018 15.8197 -5.9150 -9.9047 -8.5549 -0.0065 0.0018 -90.1965 -87.6002 0.0147 -3.6795 -18.8525 0.0063 -4.1455 -23.9203 -0.0088 -0.0041 -1270.9639 -998.4228 -89.7816 -119.0572 0.0586 -84.0948 0.0204 0.0708 0.0268 -435.7431 -341.2776 -198.0473 0.0342 -0.0045 -11.8722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.60629999999992 AuxInfo=1/0/N:11,10,8,7,6,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:16ClSN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s2;s3s5;s1s5;s6;s2s3s4;s7;s8s10;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 3.446060 0.000000 5.192856 2.722126 0.000000 6.200452 2.804925 2.388286 0.000000 2.798181 1.813714 2.403458 3.853361 0.000000 4.144065 2.687793 1.406715 3.579645 1.437674 0.000000 1.824703 2.903077 3.700238 5.242088 1.400167 2.461190 0.000000 4.663443 4.037097 2.505061 4.863101 2.462865 1.414421 2.838741 0.000000 5.026809 1.872791 1.318906 1.371398 2.512646 2.257395 3.911374 3.608467 0.000000 2.803177 4.180448 4.243616 6.190079 2.439337 2.841257 1.408842 2.467464 4.819324 0.000000 4.121786 4.610279 3.762845 6.016246 2.809805 2.436860 2.437051 1.410257 4.681607 1.418645 0.000000 5.756579 4.852343 2.765355 5.132045 3.451159 2.168423 3.931885 1.093210 4.042848 3.464277 2.190872 0.000000 2.927134 5.071042 5.336337 7.240605 3.426769 3.934449 2.171657 3.459075 5.873614 1.093193 2.192280 4.372167 0.000000 4.973706 5.704128 4.666860 6.991939 3.904473 3.429669 3.423827 2.171715 5.686952 2.170543 1.094761 2.525384 2.510861 0.000000 6.358467 2.920076 3.299507 1.015357 4.341120 4.348666 5.670164 5.700857 2.095051 6.762160 6.758213 6.064432 7.767806 7.777617 0.000000 7.065662 3.745926 2.616823 1.018019 4.549842 3.981810 5.949582 5.101865 2.057269 6.751923 6.378917 5.155206 7.831161 7.272350 1.759667 0.000000 1.3250462 0.6964466 0.4565062 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= 132 132 132 132 132 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3570 NPrTT= 17635 LenC2= 3264 LenP2D= 11106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.08D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1236.43816822133 -1236.29565681531 0.142511406021 -1236.60289365147 -0.307236836161 -1236.54745255755 0.055441093922 -1236.67903130969 -0.131578752143 -1236.69513539039 -0.016104080702 -1236.69597822953 -0.000842839135 -1236.69614168453 -0.000163455004 -1236.69615864156 -0.000016957034 -1236.69615953170 -0.000000890137 -1236.69610616956 0.000053362143 -1236.69610624742 -0.000000077863 -1236.69610615814 0.000000089276 -1236.69610634449 -0.000000186343 -1236.69610635109 -0.000000006604 -1236.69610635143 -0.000000000337 -1236.69610635145 -0.000000000022 -1236.69610635145 -0.000000000003 -1236.69610635 18 1.233469245804e+03 -4.414910076693e+03 1.197689168426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 939524096 MDV= 896049809 LenX= 896049809 LenY= 896030872 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.83143532e-01 8.60645656e-02 1.91594395e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.010570678 0.043038187 0.000012441 0.003531937 0.084667471 0.000046969 -0.005196719 -0.023014460 0.000011808 -0.021504072 0.006817000 0.000041595 0.034626415 0.007416002 0.000037184 0.010309203 -0.031192063 0.000023264 -0.013389738 -0.035085133 -0.000085612 -0.004164880 -0.008864023 0.000011396 -0.031991202 -0.034130466 -0.000110561 0.015794439 0.010919897 0.000002996 -0.007416962 -0.014229642 0.000020109 -0.004302867 -0.003981012 -0.000012165 0.003918301 0.004361346 0.000006331 0.003913284 -0.003556262 -0.000000610 0.000846756 0.002706609 0.000001582 0.004455427 -0.005873449 -0.000006728 0.084667471 0.018832414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1236.71654451697 -1236.71655658043 -0.000012063463 -1236.71655244769 0.000004132747 -1236.71655843172 -0.000005984032 -1236.71655855977 -0.000000128051 -1236.71655856342 -0.000000003647 -1236.71655856616 -0.000000002739 -1236.71655856626 -0.000000000108 -1236.71655856629 -0.000000000024 -1236.71655856629 -0.000000000001 -1236.71655857 10 1.232543895300e+03 -4.376460671521e+03 1.179115250398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759896. IVT= 75702 IEndB= 75702 NGot= 939524096 MDV= 896049809 LenX= 896049809 LenY= 896030872 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= 9316 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706952 -88.125938 -14.045306 -14.005150 -10.014969 -9.974454 -9.954568 -9.952504 -9.919406 -9.917657 -9.913360 -9.185851 -7.726943 -7.011702 -6.997786 -6.997583 -5.749176 -5.745243 -5.737121 -0.913598 -0.850331 -0.808528 -0.757035 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0.06067 0.00000 0.01126 0.00512 -0.03041 -0.01214 -0.04710 0.03477 -0.00589 -0.01855 -0.00319 -0.00231 -0.00228 0.00023 -0.00101 -0.00583 -0.00261 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22401 0.97475 1.01006 1.08940 0.92661 1.80122 1.78357 1.80260 0.22741 0.22884 0.22783 0.90405 0.67870 0.91600 0.92714 0.60619 0.97962 0.74108 1.22728 0.97874 1.00629 1.09534 0.84153 1.78956 1.79606 1.80898 0.21192 0.21074 0.20924 0.58899 0.67492 0.83386 0.31855 0.51562 0.89701 1.15967 0.83042 0.87885 0.72503 0.94816 1.05764 0.94487 0.03006 0.16014 0.30866 1.15903 0.83142 0.81837 0.71588 0.94747 1.00065 1.21318 0.16810 0.18343 0.52783 1.17435 0.81388 0.73537 0.67895 0.88753 0.86245 0.85552 -0.09539 0.05330 0.28086 1.17440 0.81398 0.77106 0.32494 0.85655 0.90964 0.81440 -0.01239 -0.20594 0.20382 1.17445 0.81393 0.73991 0.71473 0.92060 0.77546 0.84964 -0.06750 -0.03660 0.23867 1.17436 0.81413 0.75203 0.53837 0.91064 0.93640 0.77492 0.04349 0.17014 0.24023 1.17454 0.81414 0.77495 0.43975 0.86033 0.85088 0.80344 0.03438 0.18856 0.22911 1.17437 0.81413 0.75182 0.52546 0.93590 0.89577 0.78753 0.15490 -0.00619 0.23954 1.17441 0.81419 0.75620 0.51469 0.92557 0.91840 0.76120 0.02969 0.04838 0.25144 0.51186 0.23093 0.51113 0.23423 0.51468 0.25208 0.48988 0.17632 0.48508 0.17465 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S N N C C C C C C C H H H H H -0.051858 0.254312 -0.043506 -0.565348 -0.246817 0.349544 -0.123297 -0.354695 -0.170100 -0.273223 -0.194166 0.257206 0.254635 0.233236 0.333803 0.340274 0.00000 -1.13613252e+00 -2.30643707e-01 -1.44380056e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8878 -0.5862 -0.0004 2.9467 -54.3100 -77.5597 -82.1255 -8.6201 0.0007 0.0004 17.0217 -6.2280 -10.7937 -8.6201 0.0007 0.0004 -98.3719 -99.5819 0.0145 -7.7731 -24.4986 -0.0036 -4.9871 -27.5090 0.0008 -0.0002 -1302.3997 -1074.6959 -91.6309 -129.0148 -0.0222 -93.6452 -0.0602 -0.0626 -0.0749 -456.6448 -353.8056 -213.0695 -0.0151 -0.0251 -13.7448 0 -1236.7165586 4.521E-9 2.004E-4 12.6552432,-4.6303748,-8.0248684,-6.4088221,0.0005078,0.0002981 C01 [X(C7H5Cl1N2S1)] -1.1361325 -0.2306437 -0.0001444 @ -0.000142987 -0.000387789 0.000002009 0.000425759 -0.000050522 0.000008337 -0.000036880 -0.000139267 0.000001451 0.000092227 -0.000074542 0.000001384 -0.000517885 0.000489439 -0.000007798 0.000191953 -0.000447602 0.000011620 0.000385935 0.000736082 -0.000006580 -0.000146735 -0.000058489 -0.000000453 -0.000151674 0.000017111 -0.000012543 -0.000142210 -0.000107235 0.000001190 0.000069652 -0.000032857 -0.000000421 -0.000030109 -0.000022090 -0.000000594 0.000073515 0.000029365 0.000000772 0.000029724 -0.000018992 0.000000240 -0.000047512 0.000031673 0.000000803 -0.000052776 0.000035715 0.000000584 179.60629999999992 AuxInfo=1/0/N:11,10,8,7,6,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:16ClSN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s2;s3s5;s1s5;s6;s2s3s4;s7;s8s10;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000030121 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H5ClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.60629999999992 0 1 AuxInfo=1/0/N:11,10,8,7,6,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:16ClSN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s2;s3s5;s1s5;s6;s2s3s4;s7;s8s10;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8740.inp" -scrdir="/scratch/" chk=000030121-Freq.chk nprocshared=8 mem=31GB #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 000030121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 32 14 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000706 0.000208 0.001963 0.000660 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.087668e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 728.0849808092 136 308 136 47 47 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.60629999999992 AuxInfo=1/0/N:11,10,8,7,6,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:16ClSN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s2;s3s5;s1s5;s6;s2s3s4;s7;s8s10;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 3.446059 0.000000 5.192856 2.722126 0.000000 6.200452 2.804924 2.388285 0.000000 2.798181 1.813714 2.403459 3.853361 0.000000 4.144066 2.687793 1.406715 3.579644 1.437675 0.000000 1.824703 2.903077 3.700238 5.242088 1.400166 2.461189 0.000000 4.663443 4.037097 2.505061 4.863100 2.462865 1.414421 2.838740 0.000000 5.026809 1.872791 1.318905 1.371398 2.512646 2.257395 3.911374 3.608467 0.000000 2.803178 4.180449 4.243616 6.190079 2.439337 2.841257 1.408842 2.467464 4.819324 0.000000 4.121787 4.610279 3.762845 6.016246 2.809805 2.436860 2.437051 1.410257 4.681607 1.418646 0.000000 5.756579 4.852343 2.765355 5.132044 3.451160 2.168423 3.931885 1.093211 4.042848 3.464277 2.190872 0.000000 2.927134 5.071041 5.336337 7.240604 3.426768 3.934449 2.171657 3.459075 5.873614 1.093193 2.192280 4.372167 0.000000 4.973706 5.704129 4.666860 6.991939 3.904473 3.429669 3.423827 2.171716 5.686952 2.170543 1.094762 2.525384 2.510861 0.000000 6.358467 2.920076 3.299507 1.015357 4.341121 4.348666 5.670164 5.700857 2.095051 6.762160 6.758213 6.064432 7.767806 7.777617 0.000000 7.065661 3.745926 2.616822 1.018019 4.549842 3.981809 5.949581 5.101864 2.057268 6.751923 6.378916 5.155205 7.831160 7.272350 1.759667 0.000000 C7H5ClN2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.60629999999992 AuxInfo=1/0/N:11,10,8,7,6,5,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:16ClSN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s2;s3s5;s1s5;s6;s2s3s4;s7;s8s10;s8;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;; 1.3250461 0.6964467 0.4565062 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= 3570 NPrTT= 17635 LenC2= 3264 LenP2D= 11106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.08D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1236.48421206598 -1236.24424339615 0.239968669830 -1236.60522715664 -0.360983760486 -1236.55328998005 0.051937176591 -1236.69977119225 -0.146481212207 -1236.71514718117 -0.015375988911 -1236.71625957424 -0.001112393070 -1236.71642812984 -0.000168555601 -1236.71644348107 -0.000015351236 -1236.71644493123 -0.000001450159 -1236.71653000948 -0.000085078244 -1236.71653011215 -0.000000102673 -1236.71653004366 0.000000068491 -1236.71653016559 -0.000000121930 -1236.71653017659 -0.000000011004 -1236.71653017707 -0.000000000473 -1236.71653017711 -0.000000000045 -1236.71653017714 -0.000000000028 -1236.71653017714 -0.000000000001 -1236.71653018 19 1.232543960350e+03 -4.376460902830e+03 1.179115431494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760388. IVT= 76194 IEndB= 76194 NGot= 4160749568 MDV= 4117274789 LenX= 4117274789 LenY= 4117255852 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= 9316 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749268 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44689222. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.20D-15 1.96D-09 XBig12= 4.24D+02 1.56D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.20D-15 1.96D-09 XBig12= 1.17D+02 2.40D+00. 48 vectors produced by pass 2 Test12= 8.20D-15 1.96D-09 XBig12= 1.04D+00 1.39D-01. 48 vectors produced by pass 3 Test12= 8.20D-15 1.96D-09 XBig12= 1.67D-03 5.58D-03. 44 vectors produced by pass 4 Test12= 8.20D-15 1.96D-09 XBig12= 6.28D-07 1.05D-04. 10 vectors produced by pass 5 Test12= 8.20D-15 1.96D-09 XBig12= 4.60D-11 9.82D-07. 2 vectors produced by pass 6 Test12= 8.20D-15 1.96D-09 XBig12= 2.88D-15 8.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 248 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.067 10.569 134.909 -0.008 0.012 42.497 338.654 21.312 310.121 -0.019 0.033 61.066 (Enter /mnt/data/applications/G09/g09/l716.exe) PT326.500S Mon May 1 22:02:20 2017 -100.70695 -88.12593 -14.04531 -14.00515 -10.01497 -9.97445 -9.95457 -9.95250 -9.91940 -9.91765 -9.91335 -9.18585 -7.72694 -7.01170 -6.99779 -6.99758 -5.74917 -5.74523 -5.73712 -0.91360 -0.85033 -0.80853 -0.75704 -0.73497 -0.67755 -0.66106 -0.58422 -0.55803 -0.53144 -0.51120 -0.47464 -0.44557 -0.42941 -0.39731 -0.39460 -0.39314 -0.36394 -0.34754 -0.33998 -0.31664 -0.29944 -0.27507 -0.27317 -0.25760 -0.23653 -0.21152 -0.19804 -0.05698 -0.04836 -0.04400 -0.00981 -0.00108 0.02455 0.06402 0.09855 0.10429 0.12193 0.13714 0.14450 0.16769 0.20292 0.20832 0.22978 0.24481 0.26269 0.26515 0.29059 0.30464 0.30912 0.33320 0.33463 0.34251 0.34913 0.36385 0.36862 0.38899 0.39781 0.40539 0.41028 0.41241 0.42565 0.44094 0.44815 0.49647 0.50172 0.51123 0.51322 0.51959 0.57393 0.57489 0.58635 0.60719 0.60801 0.63210 0.65844 0.68413 0.69479 0.71045 0.75303 0.76532 0.78571 0.83750 0.87799 0.89734 0.91469 0.93180 0.97400 1.00194 1.02076 1.09621 1.11575 1.13569 1.17891 1.23807 1.34051 1.43023 1.46029 5.08295 5.10958 5.19726 5.87384 5.90860 5.91207 7.46189 8.83173 22.26333 22.43459 22.53999 22.56012 22.63773 22.66219 22.77117 31.43518 31.53995 191.73224 217.73299 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl S N N C C C C C C C H H H H H -0.051840 0.254174 -0.043497 -0.565340 -0.246745 0.349465 -0.123403 -0.354607 -0.170039 -0.273140 -0.194160 0.257174 0.254632 0.233233 0.333817 0.340277 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl S N N C C C C C C C -0.051840 0.254174 -0.043497 0.108754 -0.246745 0.349465 -0.123403 -0.097434 -0.170039 -0.018508 0.039073 0.00000 -1.15815725e+00 5.04079775e-02 1.43327006e-04 1.66067369e+02 1.05694074e+01 1.34909429e+02 -8.46206411e-03 1.16925803e-02 4.24974111e+01 -5.3024 -3.9698 -0.0030 -0.0026 -0.0023 4.5438 102.4777 140.3855 152.7501 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 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 102.4767 140.3844 152.7488 224.9717 293.6705 297.7573 333.1948 363.1788 427.4639 449.6982 472.9758 501.0559 519.7873 558.6320 561.8291 594.4578 640.0422 709.6347 724.1215 778.0240 884.6782 886.3981 964.3402 1021.5445 1048.5570 1081.1744 1144.5851 1194.8260 1252.2144 1298.2682 1353.3961 1425.8815 1439.8069 1552.2077 1578.5131 1604.2029 1645.7213 3148.0759 3172.6290 3182.8808 3554.5872 3705.8333 9.8360 5.4765 12.8424 5.2814 4.3396 4.3023 1.2115 11.2900 7.6873 1.2555 7.2111 4.4739 9.6112 3.7905 4.6407 7.3802 8.1390 2.7527 6.8389 1.5984 1.3974 6.5435 1.3231 4.9694 2.4247 2.0127 1.4275 1.5006 2.6644 4.3075 3.1719 6.0773 2.7503 6.5407 2.7364 2.1763 3.6665 1.0873 1.0926 1.0987 1.0453 1.1046 0.0609 0.0636 0.1765 0.1575 0.2205 0.2247 0.0792 0.8774 0.8276 0.1496 0.9504 0.6618 1.5300 0.6969 0.8631 1.5366 1.9644 0.8167 2.1128 0.5701 0.6444 3.0291 0.7249 3.0554 1.5707 1.3862 1.1019 1.2622 2.4615 4.2777 3.4231 7.2800 3.3592 9.2848 4.0172 3.2998 5.8508 6.3489 6.4797 6.5581 7.7812 8.9379 2.2576 8.1222 2.6353 1.6003 3.0359 4.4522 69.1783 3.8349 0.1356 257.1511 4.7839 1.7650 9.0595 5.5117 15.9092 10.2040 1.1740 14.9548 13.6829 71.6972 1.6366 82.9588 1.4803 24.1356 4.0196 9.4850 3.1389 2.0217 104.9401 30.8514 10.3394 31.0742 50.0447 55.3581 130.0053 101.6895 461.9845 8.5939 2.9964 8.3466 151.7203 51.4685 17 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.23 0.00 0.00 -0.38 0.00 0.00 0.11 0.00 0.00 0.38 0.00 0.00 -0.21 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 0.46 0.00 0.00 0.60 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 0.00 -0.28 0.00 0.00 0.24 0.00 0.00 -0.09 0.00 0.00 -0.23 0.00 0.00 0.06 0.00 0.00 -0.13 0.00 0.00 -0.04 0.00 0.00 0.29 0.00 0.00 0.20 0.00 0.00 -0.22 0.00 0.00 0.48 0.00 0.00 0.38 0.00 0.00 0.40 0.00 0.00 0.25 0.44 0.11 0.00 -0.25 -0.06 0.00 0.01 0.02 0.00 -0.20 0.30 0.00 -0.05 -0.17 0.00 0.00 -0.11 0.00 -0.02 -0.11 0.00 -0.02 -0.11 0.00 -0.14 0.08 0.00 -0.07 -0.08 0.00 -0.03 -0.08 0.00 -0.06 -0.13 0.00 -0.07 -0.09 0.00 -0.03 -0.08 0.00 -0.38 0.35 0.00 -0.06 0.43 0.00 0.00 0.00 0.08 0.00 0.00 0.11 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 -0.24 0.00 0.00 -0.11 0.00 0.00 -0.30 0.00 0.00 0.27 0.00 0.00 -0.04 0.00 0.00 -0.22 0.00 0.00 0.18 0.00 0.00 0.60 0.00 0.00 -0.29 0.00 0.00 0.43 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.26 0.00 0.00 -0.17 0.00 0.00 -0.26 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 0.21 0.00 0.00 0.13 0.00 0.00 0.05 0.00 0.00 -0.13 0.00 0.00 0.34 0.00 0.00 0.18 0.00 0.00 0.46 0.00 0.00 -0.58 -0.09 0.03 0.00 0.09 -0.15 0.00 0.09 -0.10 0.00 -0.06 0.29 0.00 0.05 -0.06 0.00 0.04 -0.09 0.00 0.05 0.06 0.00 -0.06 -0.03 0.00 0.04 -0.08 0.00 0.00 0.11 0.00 -0.06 0.08 0.00 -0.16 -0.08 0.00 0.00 0.16 0.00 -0.12 0.12 0.00 -0.42 0.40 0.00 0.23 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 -0.94 0.00 0.00 0.26 -0.16 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