Gaussian 09 GINC-KIMIK2080 CBGUSER 000030120 EM64L-G09RevD.01 1-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 179.60629999999992 0 1 AuxInfo=1/0/N:11,8,7,10,5,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:16ClSN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s3;s2s5;s5;s6;s2s3s4;s1s7;s8s10;s7;s8;s11;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6936.inp" -scrdir="/scratch/" chk=000030120.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030120 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 7 8 8 10 11 10 6 9 5 9 9 15 16 6 7 8 10 12 11 13 11 14 1.7222 1.7242 1.7104 1.3872 1.3127 1.3594 1.0147 1.0146 1.3982 1.4118 1.4041 1.3978 1.0869 1.3972 1.0857 1.3906 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 9 9 15 3 3 6 2 2 5 5 5 10 6 6 11 2 2 3 1 1 7 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 10 12 12 11 13 13 3 4 4 7 11 11 10 14 14 89.6762 109.5724 121.7868 121.7802 116.433 115.17 126.1508 118.6792 109.0833 129.0368 121.8799 119.7452 119.482 120.7728 118.2907 121.2466 120.4626 116.4981 119.3045 124.1974 119.6262 119.8346 120.5392 120.8657 118.6289 120.5054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 5 5 15 15 16 16 3 3 7 7 3 3 6 6 2 2 5 5 5 5 12 12 6 6 13 13 1 1 7 7 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 6 6 9 9 5 5 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 5 8 3 4 6 7 2 4 2 3 2 3 2 8 2 8 10 12 10 12 11 13 11 13 1 11 1 11 10 14 10 14 8 14 8 14 0.0047 -179.9892 -0.0085 179.9031 -0.0055 179.9988 0.0094 -179.8974 0.0476 179.9519 -179.9482 -0.0439 -0.0005 179.9938 179.9955 -0.0101 -179.9945 0.0125 0.0099 -179.983 179.9983 -0.0079 0.0051 179.9989 -179.9401 -0.005 0.0527 179.9878 0.0001 179.9813 -179.9937 -0.0125 179.9349 -0.046 -0.0001 -179.981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3255 LenP2D= 11163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.22D-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) 0.01820 0.01917 0.02009 0.02024 0.02052 0.02079 0.02153 0.02155 0.02172 0.02178 0.02229 0.02229 0.02291 0.09919 0.13964 0.16000 0.16007 0.16035 0.16235 0.19846 0.22620 0.24310 0.25018 0.25124 0.26100 0.26287 0.29925 0.33203 0.35120 0.35257 0.35460 0.40516 0.41420 0.45090 0.45207 0.45273 0.45546 0.46180 0.47511 0.51451 0.54362 0.66747 RFO step: Lambda=-1.56665280D-06. 1 2 0.00062933 0.00000046 0.00000042 0.00000005 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 3.45446 3.44234 3.53385 2.65662 2.49276 2.59097 1.91870 1.92389 2.71326 2.67457 2.65464 2.65366 2.06378 2.67574 2.06684 2.66893 2.06529 1.50524 1.95003 2.12993 2.06106 2.09219 2.02400 2.17556 2.08362 1.92383 2.23330 2.12606 2.05692 2.09408 2.13219 2.07044 2.12345 2.08929 2.02168 2.07789 2.18362 2.06849 2.06405 2.15064 2.07869 2.10283 2.10167 -0.00006 3.14157 0.00006 3.14156 -0.00001 -3.14157 -0.00004 -3.14153 0.00005 3.14154 -3.14154 -0.00005 0.00005 -3.14158 -3.14157 -0.00001 3.14155 -0.00002 -0.00001 -3.14158 3.14158 -0.00002 0.00003 -3.14157 -3.14157 0.00002 -0.00001 3.14158 -0.00003 3.14157 3.14158 -0.00001 3.14159 -0.00001 0.00000 3.14159 -0.00037 -0.00040 0.00030 0.00007 0.00010 0.00000 0.00004 0.00000 0.00038 -0.00011 0.00012 0.00011 0.00006 -0.00006 0.00004 0.00027 0.00007 0.00001 -0.00005 0.00000 0.00005 -0.00005 -0.00009 -0.00001 0.00009 0.00012 0.00006 -0.00018 0.00007 -0.00003 -0.00004 0.00005 -0.00004 -0.00002 0.00000 -0.00004 0.00004 0.00008 0.00008 -0.00016 0.00012 -0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00126 -0.00166 0.00054 0.00003 -0.00029 -0.00006 0.00012 -0.00007 0.00002 -0.00005 0.00033 0.00013 0.00005 -0.00015 -0.00002 0.00007 0.00011 0.00037 0.00063 -0.00028 0.00122 -0.00094 -0.00050 0.00038 0.00012 0.00034 0.00000 -0.00034 0.00032 -0.00007 -0.00025 0.00008 -0.00021 0.00013 -0.00085 -0.00049 0.00133 0.00018 0.00036 -0.00054 0.00035 -0.00038 0.00003 -0.00008 -0.00002 0.00008 -0.00002 -0.00001 0.00003 -0.00006 0.00005 0.00003 -0.00008 0.00005 -0.00006 0.00008 0.00002 0.00003 -0.00002 -0.00008 -0.00003 -0.00003 0.00001 0.00000 -0.00004 0.00007 0.00003 0.00002 0.00004 -0.00002 -0.00001 -0.00006 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00061 -0.00073 0.00116 -0.00001 -0.00010 -0.00015 -0.00003 0.00006 0.00070 -0.00028 0.00004 0.00010 0.00009 -0.00010 0.00009 0.00035 0.00005 -0.00044 -0.00042 -0.00008 -0.00009 0.00017 -0.00004 -0.00032 0.00037 0.00047 0.00011 -0.00059 0.00012 -0.00006 -0.00006 0.00023 -0.00012 -0.00011 0.00043 -0.00015 -0.00028 0.00024 0.00016 -0.00040 0.00028 -0.00001 -0.00026 0.00021 0.00007 -0.00022 0.00003 0.00003 -0.00008 0.00015 -0.00012 -0.00008 0.00019 -0.00012 0.00015 -0.00020 -0.00006 -0.00009 0.00005 0.00018 0.00008 0.00006 -0.00004 0.00002 0.00009 -0.00014 -0.00007 -0.00005 -0.00009 0.00006 0.00002 0.00011 0.00005 0.00005 -0.00001 -0.00004 0.00002 0.00000 0.00006 -0.00187 -0.00239 0.00170 0.00001 -0.00039 -0.00021 0.00009 -0.00001 0.00071 -0.00032 0.00037 0.00023 0.00014 -0.00025 0.00007 0.00042 0.00016 -0.00007 0.00021 -0.00036 0.00112 -0.00077 -0.00054 0.00006 0.00049 0.00081 0.00011 -0.00092 0.00044 -0.00013 -0.00031 0.00031 -0.00033 0.00002 -0.00042 -0.00064 0.00106 0.00042 0.00052 -0.00094 0.00063 -0.00040 -0.00023 0.00013 0.00005 -0.00013 0.00001 0.00002 -0.00005 0.00009 -0.00007 -0.00005 0.00011 -0.00007 0.00009 -0.00012 -0.00004 -0.00006 0.00002 0.00011 0.00005 0.00003 -0.00003 0.00003 0.00005 -0.00007 -0.00004 -0.00002 -0.00005 0.00004 0.00001 0.00005 0.00003 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00003 3.45258 3.43995 3.53555 2.65663 2.49237 2.59075 1.91879 1.92388 2.71397 2.67425 2.65500 2.65389 2.06393 2.67549 2.06691 2.66935 2.06545 1.50517 1.95024 2.12957 2.06219 2.09143 2.02346 2.17562 2.08411 1.92465 2.23340 2.12513 2.05735 2.09395 2.13188 2.07075 2.12313 2.08931 2.02126 2.07725 2.18467 2.06891 2.06457 2.14971 2.07932 2.10243 2.10144 0.00008 -3.14156 -0.00008 3.14157 0.00001 3.14156 0.00005 3.14159 -0.00001 -3.14154 3.14157 0.00004 -0.00007 3.14157 3.14156 0.00001 -3.14153 0.00003 0.00002 3.14158 -3.14158 0.00003 -0.00004 3.14157 -3.14159 -0.00003 0.00003 -3.14159 0.00003 -3.14158 -3.14158 0.00000 3.14157 -0.00001 0.00000 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000401 0.000102 0.003209 0.000629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.645989e-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 7 8 8 10 11 10 6 9 5 9 9 15 16 6 7 8 10 12 11 13 11 14 1.828 1.8216 1.87 1.4058 1.3191 1.3711 1.0153 1.0181 1.4358 1.4153 1.4048 1.4043 1.0921 1.4159 1.0937 1.4123 1.0929 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-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 = 0.0003|-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 6 5 9 9 15 3 3 6 2 2 5 5 5 10 6 6 11 2 2 3 1 1 7 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 10 12 12 11 13 13 3 4 4 7 11 11 10 14 14 86.2437 111.7284 122.0359 118.0901 119.8739 115.9668 124.6506 119.3826 110.2275 127.9585 121.814 117.8527 119.9821 122.1653 118.6277 121.6648 119.7075 115.8337 119.0543 125.112 118.516 118.2612 123.2228 119.1001 120.4831 120.4168 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 9 9 6 6 9 9 5 5 15 15 16 16 3 3 7 7 3 3 6 6 2 2 5 5 5 5 12 12 6 6 13 13 1 1 7 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 6 6 9 9 5 5 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 5 8 3 4 6 7 2 4 2 3 2 3 2 8 2 8 10 12 10 12 11 13 11 13 1 11 1 11 10 14 10 14 8 14 8 -0.0032 -180.001 0.0032 179.998 -0.0006 180.0012 -0.0021 180.0034 0.0028 -180.003 180.003 -0.0027 0.003 180.001 180.0013 -0.0007 -180.0027 -0.001 -0.0008 180.0009 -180.0005 -0.0014 0.0019 180.001 -179.9985 0.0012 -0.0003 -180.0006 -0.0015 -180.0012 -180.0007 -0.0004 179.9997 -0.0006 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 0 179.60629999999992 AuxInfo=1/0/N:11,8,7,10,5,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:16ClSN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s3;s2s5;s5;s6;s2s3s4;s1s7;s8s10;s7;s8;s11;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 6.204592 0.000000 5.197528 2.579145 0.000000 7.505152 2.655065 2.361565 0.000000 4.014314 2.550334 1.387199 3.517193 0.000000 4.498620 1.724214 2.351396 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0.00249 0.01793 0.00656 0.01053 -0.00033 0.00299 0.00186 -0.00772 -0.00977 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 1.22405 0.97427 1.01000 1.08700 0.92359 1.78667 1.79993 1.80246 0.22803 0.22712 0.22762 0.72562 0.89239 0.91690 0.59871 0.87643 0.96685 0.74100 1.22741 0.97685 1.00720 1.08914 0.79402 1.79373 1.79758 1.80835 0.21067 0.20981 0.20869 0.65206 0.70463 0.83531 0.31531 0.42669 0.85516 1.15963 0.83044 0.87717 0.72042 0.90656 1.11806 0.94198 -0.08866 0.26218 0.29616 1.15900 0.83142 0.81787 0.70646 0.95428 0.99817 1.21903 0.15755 0.19072 0.52953 1.17432 0.81394 0.77046 0.28870 0.90466 0.89231 0.82064 -0.12643 -0.12011 0.19963 1.17424 0.81388 0.74436 0.65010 0.87383 0.93070 0.86344 0.00809 0.05090 0.28998 1.17431 0.81406 0.74887 0.52737 0.89674 0.95171 0.78992 -0.00384 0.19349 0.22347 1.17434 0.81412 0.75111 0.51971 0.90249 0.94806 0.78103 -0.02277 0.16925 0.22307 1.17433 0.81413 0.78245 0.38180 0.89250 0.88809 0.83517 0.01291 0.23458 0.23349 1.17435 0.81401 0.75300 0.59236 0.82756 0.93601 0.84428 -0.05585 -0.01400 0.25949 1.17432 0.81411 0.75127 0.49848 0.93792 0.91102 0.79335 0.13175 -0.02887 0.23498 0.51215 0.21192 0.51760 0.23362 0.51508 0.23039 0.49300 0.18101 0.48667 0.17240 -4.0464 1.6378 0.0028 4.3653 -60.5827 -73.9346 -81.2134 4.5891 -0.0150 -0.0035 11.3275 -2.0244 -9.3032 4.5891 -0.0150 -0.0035 -152.0401 -0.4176 0.0153 -6.1543 -6.2082 0.0727 -8.5715 -3.8793 0.0160 0.0184 -2193.7363 -590.0305 -89.7241 217.0495 -0.3137 146.0584 -0.0055 0.0364 0.0106 -505.4481 -487.1051 -129.4715 -0.0514 -0.0308 37.2492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.60629999999992 AuxInfo=1/0/N:11,8,7,10,5,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:16ClSN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s3;s2s5;s5;s6;s2s3s4;s1s7;s8s10;s7;s8;s11;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 6.409242 0.000000 5.284826 2.717889 0.000000 7.635484 2.804853 2.387564 0.000000 4.098651 2.681109 1.405820 3.577728 0.000000 4.603759 1.821610 2.409441 3.864890 1.435794 0.000000 2.786501 4.034376 2.498404 4.857049 1.415322 2.461444 0.000000 4.111867 2.905102 3.719477 5.255263 2.482224 1.404774 2.871025 0.000000 6.350131 1.870032 1.319112 1.371081 2.255978 2.523676 3.604788 3.925836 0.000000 1.828020 4.582831 3.740528 5.992432 2.414987 2.775863 1.404255 2.438179 4.658169 0.000000 2.789489 4.176222 4.241828 6.188611 2.840164 2.425752 2.477878 1.415940 4.818121 1.412335 0.000000 2.938539 4.854306 2.768402 5.133479 2.177310 3.454296 1.092108 3.963128 4.046973 2.190318 3.471276 0.000000 4.965725 3.140304 4.596063 5.796993 3.480154 2.186942 3.964699 1.093723 4.555631 3.430031 2.176247 5.056806 0.000000 2.908863 5.081703 5.334711 7.245929 3.932834 3.423112 3.458760 2.183885 5.878665 2.179927 1.092903 4.363860 2.512385 0.000000 8.443991 2.922191 3.298948 1.015332 4.346924 4.354042 5.696426 5.680698 2.094672 6.734491 6.761494 6.066771 6.055802 7.777151 0.000000 7.869468 3.745045 2.615442 1.018081 3.979443 4.559638 5.092705 5.964355 2.056909 6.355146 6.749420 5.153728 6.610994 7.832339 1.759869 0.000000 2.3122778 0.4395936 0.3693714 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= 130 130 130 131 131 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= 3236 LenP2D= 11053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.28D-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= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1236.46403770062 -1236.37276414644 0.091273554181 -1236.61221735373 -0.239453207288 -1236.55260717378 0.059610179944 -1236.68740873432 -0.134801560532 -1236.69591263253 -0.008503898212 -1236.69666143042 -0.000748797892 -1236.69679143386 -0.000130003436 -1236.69679868573 -0.000007251876 -1236.69679951762 -0.000000831885 -1236.69684296004 -0.000043442423 -1236.69684302587 -0.000000065832 -1236.69684295921 0.000000066661 -1236.69684315581 -0.000000196600 -1236.69684315972 -0.000000003914 -1236.69684315996 -0.000000000236 -1236.69684315997 -0.000000000012 -1236.69684316000 -0.000000000025 -1236.69684316000 -0.000000000008 -1236.69684316 19 1.233480655558e+03 -4.373581236737e+03 1.177055205274e+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= 402653184 MDV= 359178897 LenX= 359178897 LenY= 359159960 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. -1.59198232e+00 6.44359299e-01 1.11890131e-03 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 0.041092090 -0.018878712 0.000006092 -0.027591294 0.078946624 -0.000033148 0.004041710 -0.024182072 -0.000003846 -0.022447330 -0.001758843 -0.000030957 0.019280183 -0.021994672 -0.000019556 0.032987515 0.017106298 0.000021136 -0.002535107 -0.009733732 0.000012185 -0.009166636 0.000388280 -0.000005407 -0.018150985 -0.043594738 0.000113038 -0.037025502 0.000877267 -0.000046194 0.008640734 0.021647691 0.000002980 -0.000463975 -0.004671702 -0.000001720 0.000483961 0.005597030 0.000000361 0.004713735 0.001428602 0.000007996 -0.000095117 0.002772158 -0.000011651 0.006236018 -0.003949479 -0.000011307 0.078946624 0.018738053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1236.71723440099 -1236.71724343960 -0.000009038614 -1236.71724107714 0.000002362459 -1236.71724458197 -0.000003504826 -1236.71724468297 -0.000000101002 -1236.71724468667 -0.000000003700 -1236.71724468917 -0.000000002504 -1236.71724468925 -0.000000000075 -1236.71724468927 -0.000000000022 -1236.71724468926 0.000000000009 -1236.71724469 10 1.232555625394e+03 -4.335039443734e+03 1.158407314668e+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= 402653184 MDV= 359178897 LenX= 359178897 LenY= 359159960 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 -100.698741 -88.124629 -14.046515 -14.006462 -10.016745 -9.967555 -9.956634 -9.950366 -9.928630 -9.921366 -9.919939 -9.177753 -7.725872 -7.003536 -6.989755 -6.989471 -5.748008 -5.744198 -5.736122 -0.914795 -0.851198 -0.804302 -0.762182 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-0.00001 0.00001 0.14993 0.02467 -0.00007 -0.78635 0.39268 0.00005 1.86209 -0.27089 0.01381 -0.14146 0.19539 -0.21641 0.00046 0.78544 0.69309 0.00007 -0.18854 0.00011 0.34549 0.33850 0.00001 -0.40945 0.21511 -0.00008 -0.01510 -0.04237 0.02206 -0.00007 -0.12213 0.04920 0.00000 -0.17958 -0.58361 0.07775 0.00010 -0.19196 -0.10865 -0.00004 -0.10996 0.13958 0.00012 -0.04371 -0.00015 0.09597 -0.03105 -0.27090 0.00016 -0.27713 0.57021 -0.34154 2.18785 -0.51932 0.64557 -0.26183 1.65755 -0.02583 0.17773 -0.03662 -0.13465 -0.03790 -0.09862 -0.00140 -0.31611 -0.10518 -0.15845 0.79539 0.09587 -0.27645 0.00000 0.02901 0.06103 0.00000 0.00227 -0.00586 -0.02819 -0.04878 -0.04673 0.03726 0.00331 0.01410 0.00292 0.00319 -0.00005 0.00082 -0.00063 -0.00526 -0.01049 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 0.74383 1.22402 0.97454 1.01048 1.08715 0.93001 1.78578 1.79923 1.80256 0.22864 0.22759 0.22795 0.70713 0.87834 0.91419 0.64307 0.89694 0.98582 0.74107 1.22730 0.97844 1.00670 1.09016 0.84720 1.79159 1.79446 1.80894 0.21157 0.21108 0.20934 0.61566 0.65292 0.83215 0.36654 0.49251 0.90604 1.15967 0.83043 0.87855 0.72516 0.90462 1.10128 0.94576 -0.07165 0.26579 0.30823 1.15903 0.83141 0.81860 0.71580 0.95190 0.99651 1.21281 0.16275 0.18814 0.52736 1.17439 0.81399 0.77042 0.32215 0.88925 0.87956 0.81509 -0.12716 -0.15374 0.20696 1.17439 0.81392 0.74017 0.67817 0.84561 0.90313 0.84215 0.03206 0.03535 0.28316 1.17433 0.81408 0.75004 0.53691 0.89051 0.95233 0.78941 0.01221 0.18671 0.22570 1.17436 0.81413 0.75177 0.53433 0.89597 0.94638 0.77710 -0.02949 0.16240 0.22935 1.17454 0.81414 0.77548 0.43780 0.87536 0.83535 0.80339 0.00966 0.21252 0.22841 1.17450 0.81401 0.75138 0.62959 0.78597 0.91250 0.83326 -0.04665 -0.05120 0.25718 1.17437 0.81415 0.75201 0.51979 0.93292 0.89819 0.78813 0.14007 -0.01714 0.23954 0.50785 0.21172 0.51321 0.23901 0.51102 0.23151 0.48991 0.17673 0.48492 0.17423 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 -0.067276 0.216341 -0.047830 -0.564302 0.409084 -0.348110 -0.332246 -0.256314 -0.166657 -0.060547 -0.242029 0.280429 0.247779 0.257472 0.333353 0.340853 0.00000 -1.73805757e+00 5.02438733e-01 2.19587228e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4177 1.2771 0.0006 4.5986 -61.3902 -73.3382 -82.1293 6.6571 -0.0040 -0.0008 10.8957 -1.0523 -9.8434 6.6571 -0.0040 -0.0008 -162.9158 -5.7436 -0.0578 -7.1183 -7.0233 0.0035 -8.1991 -5.7131 -0.0172 0.0017 -2285.4762 -638.9454 -91.5871 252.5670 0.0411 172.8749 -0.0176 0.1652 -0.0127 -528.4475 -507.8383 -140.4499 -0.0221 0.0428 44.8237 0 -1236.7172447 4.45E-9 2.322E-4 8.1006816,-0.7823573,-7.3183242,4.9494023,-0.0029916,-0.0005946 C01 [X(C7H5Cl1N2S1)] -1.7380576 0.5024387 0.0002196 @ -0.000335150 0.000167857 0.000000366 0.000451057 0.000183994 -0.000003696 0.000004506 -0.000089017 -0.000001386 0.000091107 -0.000011947 -0.000002041 0.000365243 -0.000404034 -0.000003964 -0.000751127 0.000508881 0.000004829 -0.000276950 0.000160143 -0.000001841 0.000253944 -0.000067424 -0.000001645 -0.000139731 -0.000234869 0.000008494 0.000673721 -0.000468375 0.000000400 -0.000298096 0.000227425 0.000000955 0.000008239 -0.000059196 0.000000287 -0.000014145 0.000041578 -0.000000184 0.000056467 0.000033619 0.000000112 -0.000041263 0.000006615 -0.000000763 -0.000047823 0.000004749 0.000000076 179.60629999999992 AuxInfo=1/0/N:11,8,7,10,5,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:16ClSN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s3;s2s5;s5;s6;s2s3s4;s1s7;s8s10;s7;s8;s11;s4;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000030120 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:11,8,7,10,5,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:16ClSN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s3;s2s5;s5;s6;s2s3s4;s1s7;s8s10;s7;s8;s11;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7339.inp" -scrdir="/scratch/" chk=000030120-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030120 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| 0.000821 0.000253 0.002148 0.000726 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.867430e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 707.3592399617 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:11,8,7,10,5,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:16ClSN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s3;s2s5;s5;s6;s2s3s4;s1s7;s8s10;s7;s8;s11;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 6.409243 0.000000 5.284825 2.717890 0.000000 7.635483 2.804854 2.387564 0.000000 4.098651 2.681110 1.405820 3.577728 0.000000 4.603758 1.821610 2.409441 3.864890 1.435794 0.000000 2.786500 4.034377 2.498404 4.857049 1.415322 2.461444 0.000000 4.111867 2.905102 3.719476 5.255263 2.482224 1.404773 2.871025 0.000000 6.350130 1.870032 1.319112 1.371082 2.255978 2.523676 3.604788 3.925835 0.000000 1.828020 4.582832 3.740528 5.992432 2.414986 2.775862 1.404255 2.438179 4.658169 0.000000 2.789489 4.176223 4.241828 6.188612 2.840165 2.425753 2.477878 1.415941 4.818121 1.412335 0.000000 2.938539 4.854306 2.768401 5.133479 2.177309 3.454295 1.092107 3.963128 4.046973 2.190318 3.471277 0.000000 4.965726 3.140304 4.596063 5.796993 3.480154 2.186942 3.964699 1.093724 4.555630 3.430031 2.176247 5.056806 0.000000 2.908863 5.081703 5.334711 7.245929 3.932833 3.423112 3.458759 2.183885 5.878664 2.179926 1.092903 4.363860 2.512385 0.000000 8.443991 2.922191 3.298949 1.015333 4.346925 4.354042 5.696427 5.680698 2.094672 6.734492 6.761495 6.066771 6.055802 7.777150 0.000000 7.869467 3.745045 2.615443 1.018080 3.979443 4.559638 5.092706 5.964355 2.056909 6.355147 6.749420 5.153728 6.610994 7.832338 1.759868 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:11,8,7,10,5,6,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.2/rA:16ClSN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s3;s2s5;s5;s6;s2s3s4;s1s7;s8s10;s7;s8;s11;s4;s4;/rC:;;;;;;;;;;;;;;;; 2.3122771 0.4395936 0.3693714 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= 3236 LenP2D= 11053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.28D-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= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1236.50095998376 -1236.31564215814 0.185317825625 -1236.61331294383 -0.297670785693 -1236.56098300235 0.052329941478 -1236.70049658878 -0.139513586425 -1236.71594799434 -0.015451405561 -1236.71698889618 -0.001040901836 -1236.71720849581 -0.000219599632 -1236.71721858498 -0.000010089175 -1236.71721998151 -0.000001396524 -1236.71725296950 -0.000032987995 -1236.71725302045 -0.000000050945 -1236.71725292208 0.000000098370 -1236.71725316858 -0.000000246504 -1236.71725317889 -0.000000010310 -1236.71725317912 -0.000000000225 -1236.71725317921 -0.000000000098 -1236.71725317922 -0.000000000007 -1236.71725317922 -0.000000000002 -1236.71725318 19 1.232556081018e+03 -4.335040943547e+03 1.158408369389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760116. IVT= 75922 IEndB= 75922 NGot= 402653184 MDV= 359178677 LenX= 359178677 LenY= 359159740 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= 402652884 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= 4.83D+02 1.43D+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= 9.36D+01 2.27D+00. 48 vectors produced by pass 2 Test12= 8.20D-15 1.96D-09 XBig12= 8.25D-01 1.88D-01. 48 vectors produced by pass 3 Test12= 8.20D-15 1.96D-09 XBig12= 1.26D-03 5.91D-03. 44 vectors produced by pass 4 Test12= 8.20D-15 1.96D-09 XBig12= 6.86D-07 1.03D-04. 11 vectors produced by pass 5 Test12= 8.20D-15 1.96D-09 XBig12= 1.03D-10 1.36D-06. 2 vectors produced by pass 6 Test12= 8.20D-15 1.96D-09 XBig12= 1.65D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 249 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.216 5.145 113.820 -0.018 -0.004 42.117 384.201 2.590 261.672 -0.038 -0.009 60.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT431.600S Mon May 1 22:07:29 2017 -100.69871 -88.12459 -14.04651 -14.00645 -10.01673 -9.96755 -9.95663 -9.95036 -9.92863 -9.92137 -9.91994 -9.17772 -7.72584 -7.00351 -6.98972 -6.98944 -5.74797 -5.74416 -5.73609 -0.91479 -0.85119 -0.80429 -0.76217 -0.72816 -0.68920 -0.65376 -0.58725 -0.55158 -0.54628 -0.50939 -0.46806 -0.44793 -0.43243 -0.40370 -0.39488 -0.39459 -0.36685 -0.34686 -0.34436 -0.31752 -0.30199 -0.27468 -0.26554 -0.25439 -0.23926 -0.21319 -0.19810 -0.05936 -0.04585 -0.03994 -0.01148 -0.00302 0.01529 0.05912 0.09568 0.10402 0.11869 0.13826 0.15140 0.16663 0.19290 0.20719 0.21203 0.25017 0.26108 0.27690 0.28914 0.29444 0.31203 0.32902 0.33583 0.34585 0.35053 0.35683 0.35933 0.39529 0.39709 0.40258 0.40819 0.41248 0.41988 0.44480 0.44981 0.48873 0.49074 0.49697 0.51208 0.52694 0.55829 0.57281 0.60281 0.60759 0.61674 0.63653 0.66264 0.69586 0.69787 0.71210 0.72539 0.76385 0.79186 0.82531 0.88919 0.89854 0.92663 0.94198 0.96881 0.98499 0.99966 1.08170 1.11481 1.12335 1.17839 1.28391 1.34137 1.40466 1.45957 5.08283 5.10966 5.19945 5.87894 5.91276 5.91393 7.45212 8.80695 22.26039 22.43370 22.51196 22.56379 22.63354 22.66795 22.76458 31.43433 31.53846 191.71865 217.70707 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 -0.067223 0.216260 -0.047915 -0.564272 0.409125 -0.347957 -0.332304 -0.256419 -0.166603 -0.060530 -0.242032 0.280423 0.247793 0.257460 0.333350 0.340844 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 -0.067223 0.216260 -0.047915 0.109922 0.409125 -0.347957 -0.051880 -0.008626 -0.166603 -0.060530 0.015428 0.00000 -1.78934579e+00 2.66576027e-01 2.19878460e-04 1.93215611e+02 5.14523569e+00 1.13819587e+02 -1.80543609e-02 -3.56529532e-03 4.21166601e+01 -14.8105 -4.7002 -0.0018 -0.0008 0.0002 3.2400 93.3634 130.1949 184.1267 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 93.3631 130.1926 184.1259 258.4158 291.6243 311.4353 328.9828 334.3336 423.2020 428.1346 457.1211 476.9405 538.8060 561.1693 570.9897 600.2232 664.7843 701.3767 719.0735 795.0554 869.7216 874.0219 932.4545 1022.7022 1051.5643 1062.1962 1137.3751 1239.5270 1242.7469 1276.8667 1365.6714 1414.5315 1435.7478 1553.7305 1574.3119 1599.1149 1645.8104 3157.7938 3182.6882 3188.4566 3554.6266 3706.2651 9.3826 5.3518 8.0351 6.4622 6.7835 5.2381 7.3022 1.1958 6.3947 2.3451 1.3816 7.2314 9.0422 4.9147 4.4618 6.4548 7.1477 8.3628 4.3250 1.3275 5.4104 1.4830 1.3369 5.0108 1.7506 3.0662 1.3593 2.8946 1.3336 3.9748 4.8439 3.9287 3.5953 7.2533 3.7145 1.8322 3.5303 1.0895 1.0961 1.0935 1.0453 1.1046 0.0482 0.0534 0.1605 0.2543 0.3399 0.2993 0.4656 0.0788 0.6748 0.2533 0.1701 0.9692 1.5466 0.9119 0.8571 1.3701 1.8611 2.4238 1.3176 0.4944 2.4112 0.6675 0.6849 3.0878 1.1406 2.0383 1.0360 2.6203 1.2135 3.8181 5.3228 4.6316 4.3666 10.3165 5.4242 2.7604 5.6341 6.4009 6.5419 6.5501 7.7820 8.9394 2.6838 6.0603 0.9833 0.0441 3.9605 1.8164 4.6318 77.1680 2.7165 18.0374 250.2691 4.5914 13.3294 19.5999 1.6295 15.9420 18.2859 13.8720 0.0046 44.8249 50.5402 31.1259 0.1778 37.8498 13.9712 20.2019 12.5210 60.7736 10.5676 59.2285 8.5671 7.3200 72.1136 168.5108 118.8398 60.2130 472.1165 2.0544 2.3363 0.2135 156.3079 53.0713 17 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.26 0.00 0.00 0.15 0.00 0.00 -0.27 0.00 0.00 0.29 0.00 0.00 -0.33 0.00 0.00 -0.17 0.00 0.00 -0.34 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.37 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.50 0.00 0.00 0.25 0.00 0.00 0.06 0.00 0.00 0.22 0.00 0.00 0.03 0.00 0.00 -0.29 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 -0.20 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.29 0.00 0.00 0.20 0.00 0.00 -0.33 0.00 0.00 -0.48 0.00 0.00 -0.43 0.00 0.00 -0.40 0.12 0.26 0.00 0.09 0.00 0.00 -0.15 -0.09 0.00 -0.18 0.28 0.00 -0.04 -0.19 0.00 0.02 -0.18 0.00 -0.01 -0.19 0.00 -0.01 -0.16 0.00 -0.08 0.04 0.00 -0.02 -0.15 0.00 -0.03 -0.16 0.00 0.02 -0.19 0.00 -0.03 -0.17 0.00 -0.03 -0.17 0.00 -0.06 0.46 0.00 -0.42 0.30 0.00 0.00 0.00 0.08 0.00 0.00 -0.07 0.00 0.00 0.36 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 -0.35 0.00 0.00 0.13 0.00 0.00 0.19 0.00 0.00 -0.30 0.00 0.00 -0.04 0.00 0.00 -0.48 0.00 0.00 0.28 0.00 0.00 0.08 0.00 0.00 0.23 0.00 0.00 -0.43 0.22 0.04 0.00 -0.17 0.14 0.00 -0.07 0.13 0.00 0.01 -0.25 0.00 -0.07 0.09 0.00 -0.06 0.10 0.00 -0.08 -0.07 0.00 0.09 -0.04 0.00 -0.11 0.05 0.00 0.05 -0.19 0.00 0.05 -0.19 0.00 -0.27 -0.11 0.00 0.26 -0.01 0.00 0.08 -0.22 0.00 -0.17 -0.50 0.00 0.34 -0.28 0.00 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.16 0.00 0.00 0.13 0.00 0.00 0.15 0.00 0.00 0.37 0.00 0.00 0.02 0.00 0.00 0.18 0.00 0.00 -0.17 0.00 0.00 -0.18 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 -0.46 0.00 0.00 -0.40 0.00 0.00 0.47 0.24 -0.13 0.00 -0.18 -0.13 0.00 -0.01 -0.04 0.00 -0.17 0.22 0.00 0.00 0.04 0.00 -0.09 0.03 0.00 0.08 0.16 0.00 -0.06 0.03 0.00 -0.04 -0.07 0.00 0.14 0.13 0.00 0.01 0.13 0.00 0.11 0.16 0.00 -0.09 0.02 0.00 -0.08 0.24 0.00 0.02 0.49 0.00 -0.53 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 0.14 0.00 0.00 -0.94 0.00 0.00 0.26 0.09 -0.07 0.00 0.15 0.18 0.00 -0.16 -0.05 0.00 -0.10 -0.18 0.00 -0.04 -0.17 0.00 -0.02 -0.18 0.00 0.08 0.08 0.00 -0.16 -0.07 0.00 -0.15 0.00 0.00 0.04 0.19 0.00 -0.07 0.18 0.00 0.31 0.12 0.00 -0.38 -0.11 0.00 -0.20 0.33 0.00 -0.22 -0.36 0.00 0.13 -0.21 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.12 0.00 0.00 0.16 0.00 0.00 -0.14 0.00 0.00 -0.18 0.00 0.00 -0.08 0.00 0.00 0.11 0.00 0.00 0.09 0.00 0.00 -0.49 0.00 0.00 -0.53 0.00 0.00 0.07 0.00 0.00 0.36 0.00 0.00 0.48 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 0.02 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.16 0.00 0.00 -0.19 0.00 0.00 -0.05 0.00 0.00 -0.24 0.00 0.00 -0.92 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