Gaussian 09 GINC-KIMIK2104 CBGUSER 000032262 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 191.6169999999999 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,6,12,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:17ClSN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;;s2;;s3s4s5;s5;s5;s7;s8;s9s10;s1s2s3;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16886.inp" -scrdir="/scratch/" chk=000032262.chk nprocshared=8 mem=21GB #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 000032262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 14 14 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 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 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 1 2 2 3 3 4 5 5 5 7 7 8 8 9 9 10 10 11 12 4 12 6 12 6 6 7 8 9 13 10 14 11 15 11 16 17 1.7047 1.6735 1.7162 1.3864 1.3149 1.335 1.4361 1.3949 1.3949 1.3948 1.0872 1.3948 1.0872 1.395 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 2 6 6 7 3 3 4 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 2 2 3 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 6 7 8 8 4 5 5 9 13 13 10 14 14 11 15 15 11 16 16 10 17 17 2 3 3 93.1884 107.5432 105.9844 120.0004 120.0013 119.9983 120.5175 119.0401 120.4424 119.9976 121.726 118.2752 120.0066 122.0123 117.9794 120.0055 120.0199 119.9745 119.999 120.0353 119.9656 119.9931 120.0008 120.0061 122.0668 125.1667 112.7665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 12 12 6 6 2 2 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 14 14 7 7 15 15 8 8 16 16 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 12 12 6 6 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 1 3 4 5 1 2 3 5 3 4 3 4 9 13 9 13 10 14 10 14 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 17 -0.02 -179.9868 0.0261 0.0069 -179.9639 179.9911 -0.0223 0.0118 179.9822 19.9713 -159.9995 -160.0095 20.0197 -179.9861 0.4113 -0.0053 -179.608 179.9963 0.4827 0.0155 -179.4981 -0.0051 -179.9229 179.6111 -0.3066 -0.0153 -179.8983 179.5177 -0.3653 0.0053 -179.9989 179.9231 -0.0811 0.0049 -179.9909 179.888 -0.1078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 102 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 17 17 17 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= 20365 LenC2= 3686 LenP2D= 12545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.18D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00405 0.01987 0.02059 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02159 0.02160 0.02255 0.03721 0.05922 0.13917 0.16000 0.16000 0.16002 0.16049 0.16108 0.22000 0.22008 0.23571 0.25001 0.25019 0.26436 0.27439 0.33611 0.34634 0.35137 0.35162 0.35254 0.35272 0.35275 0.35623 0.41387 0.42242 0.42642 0.46421 0.46465 0.46478 0.47621 0.48965 0.55494 0.63953 RFO step: Lambda=-2.99162232D-07. 1 2 0.00057320 0.00000027 0.00000132 0.00000130 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.35638 3.40233 3.44986 2.67439 2.47520 2.56592 2.78700 2.68422 2.68572 2.66582 2.06776 2.66204 2.06836 2.67288 2.06985 2.67701 2.06999 2.07050 1.54510 1.92503 1.88451 2.09022 2.10196 2.09100 2.07920 2.09533 2.10865 2.09365 2.07658 2.11295 2.09254 2.07969 2.11096 2.09781 2.08956 2.09581 2.09934 2.08978 2.09406 2.09202 2.09606 2.09510 2.12157 2.17068 1.99094 0.00002 -3.14154 0.00041 0.00077 -3.14158 3.14126 -0.00070 -0.00044 -3.14127 0.00194 -3.14043 -3.14008 0.00074 3.14085 -0.00055 -0.00032 3.14146 -3.14078 0.00068 0.00038 -3.14134 -0.00001 3.14152 3.14139 -0.00026 -0.00013 3.14131 -3.14159 -0.00016 0.00027 -3.14159 -3.14127 0.00006 -0.00020 -3.14153 3.14155 0.00022 0.00023 -0.00008 0.00014 -0.00008 -0.00005 0.00012 -0.00005 0.00003 0.00002 -0.00003 0.00000 -0.00005 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00002 -0.00003 0.00005 -0.00003 -0.00004 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00010 -0.00013 0.00002 0.00001 0.00003 -0.00003 -0.00004 0.00000 -0.00002 0.00004 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00022 0.00004 0.00006 0.00010 0.00013 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00016 0.00002 -0.00008 -0.00004 0.00001 0.00003 0.00003 0.00011 -0.00014 -0.00003 -0.00007 0.00010 -0.00003 -0.00011 0.00014 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00029 -0.00017 -0.00014 0.00007 0.00065 -0.00042 -0.00060 -0.00017 -0.00049 0.00062 0.00027 -0.00016 0.00101 0.00144 0.00093 0.00137 -0.00016 -0.00024 -0.00008 -0.00017 0.00011 0.00010 0.00003 0.00003 0.00006 0.00005 0.00015 0.00014 0.00003 0.00006 0.00004 0.00007 0.00001 -0.00004 0.00002 -0.00003 -0.00006 0.00000 -0.00008 -0.00003 0.00047 -0.00016 0.00026 -0.00023 -0.00010 0.00015 -0.00012 0.00008 0.00005 -0.00004 0.00000 -0.00008 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00025 -0.00014 0.00019 -0.00010 0.00002 0.00008 -0.00002 0.00004 -0.00002 -0.00005 -0.00018 0.00022 -0.00009 -0.00017 0.00025 -0.00003 0.00005 -0.00002 0.00002 0.00001 -0.00003 0.00007 -0.00003 -0.00004 0.00022 -0.00045 0.00022 -0.00010 -0.00012 -0.00004 -0.00026 0.00023 0.00024 0.00016 0.00023 -0.00027 -0.00217 -0.00167 -0.00222 -0.00172 0.00005 -0.00003 0.00010 0.00002 -0.00004 0.00000 -0.00009 -0.00005 -0.00007 0.00001 0.00001 0.00009 0.00005 0.00005 0.00001 0.00001 0.00004 0.00013 -0.00005 0.00005 -0.00002 -0.00012 -0.00002 -0.00011 0.00068 -0.00038 0.00030 -0.00017 0.00000 0.00028 -0.00010 0.00010 0.00008 -0.00005 0.00001 -0.00008 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00009 -0.00011 0.00011 -0.00014 0.00003 0.00011 0.00001 0.00015 -0.00016 -0.00008 -0.00025 0.00032 -0.00012 -0.00028 0.00040 -0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00007 -0.00004 -0.00003 0.00052 -0.00061 0.00009 -0.00003 0.00054 -0.00046 -0.00086 0.00006 -0.00024 0.00079 0.00050 -0.00043 -0.00117 -0.00023 -0.00129 -0.00035 -0.00010 -0.00027 0.00002 -0.00015 0.00007 0.00010 -0.00005 -0.00002 -0.00002 0.00005 0.00016 0.00023 0.00008 0.00011 0.00005 0.00008 0.00004 0.00009 -0.00003 0.00001 -0.00008 -0.00012 -0.00010 -0.00014 3.35707 3.40195 3.45016 2.67422 2.47519 2.56620 2.78690 2.68432 2.68579 2.66577 2.06777 2.66196 2.06836 2.67286 2.06986 2.67701 2.07000 2.07049 1.54500 1.92492 1.88462 2.09008 2.10200 2.09111 2.07921 2.09548 2.10849 2.09358 2.07633 2.11328 2.09242 2.07940 2.11136 2.09779 2.08960 2.09579 2.09938 2.08977 2.09404 2.09210 2.09602 2.09507 2.12209 2.17007 1.99102 0.00000 -3.14100 -0.00005 -0.00010 -3.14153 3.14102 0.00009 0.00006 3.14149 0.00077 -3.14066 -3.14137 0.00039 3.14075 -0.00082 -0.00029 3.14131 -3.14071 0.00078 0.00033 -3.14136 -0.00003 3.14158 3.14155 -0.00003 -0.00005 3.14141 -3.14154 -0.00008 0.00031 -3.14150 -3.14129 0.00008 -0.00028 3.14154 3.14145 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000044 0.003048 0.000573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.121403e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 4 5 5 5 7 7 8 8 9 9 10 10 11 12 4 12 6 12 6 6 7 8 9 13 10 14 11 15 11 16 17 1.7761 1.8004 1.8256 1.4152 1.3098 1.3578 1.4748 1.4204 1.4212 1.4107 1.0942 1.4087 1.0945 1.4144 1.0953 1.4166 1.0954 1.0957 -DE/DX = 0.0002|-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 = 0.0|-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 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 4 6 2 6 6 7 3 3 4 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 2 2 3 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 6 7 8 8 4 5 5 9 13 13 10 14 14 11 15 15 11 16 16 10 17 17 2 3 3 88.5275 110.2962 107.9746 119.761 120.4336 119.8054 119.1294 120.0538 120.8167 119.9575 118.9792 121.0633 119.8936 119.1572 120.9492 120.1958 119.7231 120.0812 120.2836 119.7359 119.9805 119.8641 120.0955 120.0404 121.557 124.3706 114.0723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 12 4 4 12 12 6 6 2 2 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 14 14 7 7 15 15 8 8 16 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 12 12 6 6 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 1 3 4 5 1 2 3 5 3 4 3 4 9 13 9 13 10 14 10 14 11 15 11 15 11 16 11 16 10 17 10 17 9 17 9 0.0014 -179.9969 0.0235 0.044 -179.9995 179.9811 -0.0401 -0.0254 180.0185 0.111 -179.9333 -179.9134 0.0424 179.9577 -0.0316 -0.0181 179.9926 -179.9536 0.0391 0.022 -179.9853 -0.0005 179.996 179.9885 -0.015 -0.0073 179.9836 -179.9999 -0.009 0.0153 -179.9998 -179.9812 0.0037 -0.0113 180.0037 179.9978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.6169999999999 AuxInfo=1/0/N:11,9,10,7,8,5,6,12,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:17ClSN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;;s2;;s3s4s5;s5;s5;s7;s8;s9s10;s1s2s3;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.992926 0.000000 2.686406 2.533926 0.000000 4.132021 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0.00776 -0.06423 0.01907 0.11173 -0.00153 -0.08291 0.00964 0.07903 -0.01293 -0.00686 -0.00085 -0.00813 0.00143 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 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 0.74385 1.22399 0.97501 1.00887 1.10454 0.89432 1.78922 1.79668 1.80206 0.22749 0.22703 0.22716 0.76136 0.85482 0.91703 0.63170 0.77766 0.92447 0.74113 1.22722 0.97888 1.00608 1.12270 0.77946 1.79431 1.79546 1.80612 0.21037 0.21030 0.20878 0.66413 0.67520 0.80930 0.28253 0.34532 0.77166 1.15978 0.83025 0.89136 0.73779 0.93056 1.11133 0.88821 -0.11278 0.23806 0.26858 1.16002 0.82990 0.90016 0.92983 0.86016 1.07831 0.92574 0.11915 0.29528 0.33981 1.17426 0.81384 0.76074 0.38269 0.90453 0.94160 0.80884 -0.11053 -0.21736 0.18924 1.17437 0.81382 0.78877 0.32052 0.95249 0.82821 0.81002 -0.11384 0.14546 0.22186 1.17435 0.81398 0.75515 0.54361 0.94301 0.93246 0.75516 0.08059 0.13963 0.22230 1.17435 0.81399 0.75476 0.54124 0.93057 0.94450 0.75671 0.04032 0.17245 0.21783 1.17437 0.81411 0.75567 0.50957 0.92641 0.93799 0.76270 -0.01552 0.13233 0.23651 1.17438 0.81411 0.75610 0.50918 0.93370 0.93078 0.76229 0.03630 0.07633 0.23793 1.17440 0.81412 0.75920 0.50717 0.94887 0.91791 0.75274 0.15327 -0.01915 0.22414 1.17428 0.81399 0.77260 0.64366 0.88958 0.88674 0.86112 0.04456 0.19612 0.27188 0.51596 0.21477 0.51595 0.21644 0.52002 0.24355 0.52011 0.24350 0.52017 0.24287 -0.3617 0.1249 0.0253 0.3835 -69.8313 -81.9451 -84.9710 -1.2441 -0.6127 -2.7971 9.0845 -3.0293 -6.0552 -1.2441 -0.6127 -2.7971 -145.9412 8.3494 -0.4291 -58.2623 0.0723 1.8326 -35.7333 0.0361 0.2954 3.3525 -3275.4006 -682.8050 -113.3722 -14.9334 -11.1180 -26.5996 -19.3885 -4.0444 -4.7686 -664.4935 -636.0778 -140.9338 -11.2936 -1.3609 -6.7930 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.6169999999999 AuxInfo=1/0/N:11,9,10,7,8,5,6,12,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:17ClSN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;;s2;;s3s4s5;s5;s5;s7;s8;s9s10;s1s2s3;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.143444 0.000000 2.738053 2.645575 0.000000 4.279703 1.800434 2.391107 0.000000 5.232880 3.999841 2.503705 2.463850 0.000000 3.957536 2.567895 1.415226 1.357826 1.474816 0.000000 5.516026 5.043936 2.888670 3.744947 1.420430 2.504481 0.000000 6.462855 4.668389 3.799271 2.890934 1.421219 2.513643 2.458525 0.000000 6.905615 6.365230 4.299361 4.914339 2.451303 3.797984 1.410692 2.831316 0.000000 7.678572 6.070773 4.953150 4.299202 2.449470 3.801760 2.829356 1.408693 2.450076 0.000000 7.873757 6.802472 5.158156 5.139986 2.831402 4.306199 2.449038 2.450280 1.414430 1.416615 0.000000 1.776121 1.825587 1.309817 2.530889 3.616316 2.237068 4.185856 4.749548 5.595145 6.024952 6.382279 0.000000 4.849607 5.011913 2.505295 4.055204 2.172780 2.702026 1.094214 3.443488 2.186391 3.923436 3.447181 3.795106 0.000000 6.600191 4.325692 4.128115 2.542600 2.175691 2.719928 3.444898 1.094531 3.925757 2.183644 3.447986 4.828628 4.337892 0.000000 7.367180 7.215124 4.934626 5.878797 3.442736 4.675516 2.173011 3.926635 1.095319 3.443678 2.180226 6.244073 2.518397 5.021067 0.000000 8.620772 6.751698 5.925135 4.951596 3.441522 4.682574 3.924745 2.171410 3.442714 1.095389 2.181171 6.919492 5.018819 2.514932 4.349170 0.000000 8.927406 7.892395 6.227560 6.212382 3.927061 5.401858 3.441473 3.441691 2.180662 2.182039 1.095660 7.465963 4.354610 4.353701 2.512843 2.512487 0.000000 1.8301127 0.3593676 0.3003833 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 20365 LenC2= 3659 LenP2D= 12399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.76D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1274.45265909274 -1273.66330752705 0.789351565683 -1274.31786894078 -0.654561413721 -1274.66287213923 -0.345003198450 -1274.67380406852 -0.010931929292 -1274.69974258109 -0.025938512575 -1274.70435267708 -0.004610095986 -1274.70550648322 -0.001153806145 -1274.70564509759 -0.000138614365 -1274.70566203858 -0.000016940990 -1274.70566674431 -0.000004705733 -1274.70572219884 -0.000055454525 -1274.70572214578 0.000000053057 -1274.70572223646 -0.000000090677 -1274.70572237219 -0.000000135737 -1274.70572239195 -0.000000019758 -1274.70572239227 -0.000000000317 -1274.70572239233 -0.000000000060 -1274.70572239238 -0.000000000055 -1274.70572239235 0.000000000029 -1274.70572239 20 1.271478891545e+03 -4.603482945987e+03 1.259620087934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255310. IVT= 84576 IEndB= 84576 NGot= 2818572288 MDV= 2760905167 LenX= 2760905167 LenY= 2760883410 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42295335e-01 4.91543041e-02 9.97015789e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.028446062 0.022037240 0.003654710 0.070607171 -0.054112089 -0.007699974 0.003421619 0.011644833 0.000159832 -0.031648126 -0.014818601 -0.001949949 -0.001868425 -0.001458847 0.000448142 -0.021144206 0.013616969 0.001982678 -0.002983683 0.018097716 -0.002804186 -0.009605142 -0.016444188 0.003217626 -0.002843403 0.008499746 -0.001800418 -0.004220197 -0.007902965 0.001424219 -0.014027181 0.002745500 0.000069702 -0.016140741 0.018259771 0.002668059 0.007101982 0.000594015 0.000403987 0.007138242 -0.002616907 -0.000202877 -0.001959785 0.005852900 -0.001111804 -0.003583042 -0.005057206 0.001303688 -0.006691146 0.001062113 0.000236564 0.070607171 0.016099134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1274.72724065687 -1274.72725595694 -0.000015300071 -1274.72725411052 0.000001846428 -1274.72725635825 -0.000002247738 -1274.72725639859 -0.000000040334 -1274.72725643389 -0.000000035297 -1274.72725643410 -0.000000000217 -1274.72725643419 -0.000000000089 -1274.72725643419 0.000000000000 -1274.72725643421 -0.000000000023 -1274.72725643 10 1.270399448130e+03 -4.557901028913e+03 1.237570308798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255310. IVT= 84576 IEndB= 84576 NGot= 2818572288 MDV= 2760905167 LenX= 2760905167 LenY= 2760883410 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.750272 -88.167682 -14.051338 -14.046267 -10.038786 -10.001268 -9.936658 -9.920346 -9.918460 -9.918162 -9.917849 -9.917814 -9.228933 -7.767402 -7.055388 -7.040865 -7.039912 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0.00030 -1.31607 -0.72499 0.15310 0.60498 -0.30327 0.73015 -0.24107 -0.09610 -0.89434 0.70341 0.20561 -0.48168 0.03879 0.63767 -2.22528 -2.27098 -0.45471 1.92109 2.15283 0.40039 -0.27526 -2.20157 0.00005 -0.00249 -0.00410 -0.00003 -0.00012 0.00861 -0.05230 -0.00191 -0.06448 0.01493 0.10430 -0.00274 -0.07042 0.06788 0.04461 -0.02785 -0.01365 0.00041 -0.00989 -0.00043 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 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 0.74387 1.22396 0.97529 1.00916 1.10487 0.90586 1.78944 1.79515 1.80214 0.22783 0.22751 0.22739 0.75940 0.83098 0.91502 0.67684 0.77865 0.93995 0.74119 1.22712 0.98028 1.00557 1.12840 0.81668 1.79157 1.79285 1.80718 0.21140 0.21123 0.20924 0.61889 0.63276 0.81332 0.33875 0.38741 0.83152 1.15977 0.83028 0.88972 0.73437 0.93014 1.10924 0.88492 -0.11794 0.24169 0.27849 1.16023 0.82978 0.90985 0.94700 0.80187 1.06332 0.90646 0.16735 0.29278 0.34282 1.17434 0.81391 0.75662 0.44143 0.87885 0.93285 0.79952 -0.11010 -0.22866 0.21639 1.17448 0.81388 0.78881 0.34960 0.92842 0.81395 0.79599 -0.11774 0.12562 0.22200 1.17440 0.81402 0.75518 0.56351 0.93806 0.92672 0.74121 0.07506 0.13738 0.22754 1.17439 0.81403 0.75453 0.55928 0.92121 0.94324 0.74384 0.03169 0.16869 0.22251 1.17441 0.81414 0.75517 0.52532 0.91573 0.93602 0.75422 -0.01596 0.12102 0.24331 1.17441 0.81415 0.75578 0.52483 0.92559 0.92677 0.75295 0.03867 0.06450 0.24315 1.17444 0.81416 0.75903 0.52598 0.94221 0.91040 0.74193 0.14611 -0.02416 0.23670 1.17452 0.81399 0.76554 0.69472 0.86448 0.83764 0.82341 0.03972 0.19272 0.26540 0.51186 0.21580 0.51165 0.21799 0.51530 0.25220 0.51535 0.25233 0.51535 0.25160 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S N N C C C C C C C C H H H H H 0.066701 0.454638 0.059314 -0.421460 0.324854 0.104983 -0.353089 -0.333405 -0.223371 -0.220811 -0.226784 -0.472131 0.272346 0.270360 0.232500 0.232312 0.233043 0.00000 -3.57742061e-01 9.99901152e-02 -7.19403026e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9093 0.2541 -0.0183 0.9443 -69.8720 -81.6988 -86.1441 -1.2219 -0.0423 -0.4858 9.3663 -2.4605 -6.9058 -1.2219 -0.0423 -0.4858 -160.3808 8.3606 -0.0703 -61.6269 -1.4415 0.6944 -38.7763 0.2460 -0.5969 2.5384 -3442.8033 -743.0048 -104.4017 -26.6759 17.0312 -32.5988 31.3706 22.2158 39.5231 -698.6049 -674.5543 -153.0828 2.7140 7.2058 -7.9446 0 -1274.7272564 4.019E-9 7.515E-5 6.9636163,-1.8293129,-5.1343034,-0.9084888,-0.0314319,-0.3611912 C01 [X(C8H5Cl1N2S1)] -0.3577421 0.0999901 -0.007194 @ 0.000139178 0.000190677 -0.000038622 -0.000078988 -0.000161702 -0.000004286 0.000019562 -0.000027836 -0.000091077 0.000112777 -0.000096516 -0.000024251 0.000050357 -0.000063345 0.000003189 -0.000023366 0.000233380 0.000068910 -0.000060347 0.000087505 -0.000024218 -0.000110260 -0.000068811 -0.000002446 0.000014695 -0.000031753 0.000009454 0.000044127 0.000037751 -0.000008602 0.000025252 -0.000003905 0.000002239 -0.000208379 -0.000086079 0.000102167 0.000031840 -0.000025270 0.000016043 0.000045779 0.000020365 -0.000004589 -0.000005627 -0.000002587 -0.000002873 -0.000001188 -0.000000068 0.000004357 0.000004589 -0.000001806 -0.000005395 191.6169999999999 AuxInfo=1/0/N:11,9,10,7,8,5,6,12,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:17ClSN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;;s2;;s3s4s5;s5;s5;s7;s8;s9s10;s1s2s3;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000032262 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H5ClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.6169999999999 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,6,12,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:17ClSN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;;s2;;s3s4s5;s5;s5;s7;s8;s9s10;s1s2s3;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5934.inp" -scrdir="/scratch/" chk=000032262-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 000032262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 32 14 14 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 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 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| 0.000243 0.000079 0.004777 0.001601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.902664e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 775.2040317680 146 332 146 50 50 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.6169999999999 AuxInfo=1/0/N:11,9,10,7,8,5,6,12,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:17ClSN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;;s2;;s3s4s5;s5;s5;s7;s8;s9s10;s1s2s3;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.143444 0.000000 2.738052 2.645575 0.000000 4.279703 1.800434 2.391107 0.000000 5.232880 3.999841 2.503706 2.463849 0.000000 3.957536 2.567894 1.415226 1.357825 1.474817 0.000000 5.516025 5.043936 2.888669 3.744947 1.420431 2.504481 0.000000 6.462855 4.668389 3.799271 2.890934 1.421219 2.513643 2.458525 0.000000 6.905615 6.365229 4.299361 4.914339 2.451303 3.797985 1.410692 2.831316 0.000000 7.678572 6.070773 4.953150 4.299202 2.449470 3.801761 2.829357 1.408693 2.450076 0.000000 7.873757 6.802471 5.158156 5.139986 2.831402 4.306199 2.449038 2.450280 1.414429 1.416615 0.000000 1.776121 1.825587 1.309818 2.530889 3.616316 2.237068 4.185857 4.749549 5.595146 6.024953 6.382279 0.000000 4.849606 5.011912 2.505295 4.055204 2.172780 2.702027 1.094214 3.443488 2.186391 3.923437 3.447182 3.795106 0.000000 6.600191 4.325692 4.128116 2.542601 2.175691 2.719928 3.444899 1.094532 3.925756 2.183644 3.447986 4.828629 4.337893 0.000000 7.367180 7.215124 4.934626 5.878797 3.442737 4.675517 2.173012 3.926635 1.095320 3.443678 2.180227 6.244074 2.518397 5.021068 0.000000 8.620771 6.751697 5.925136 4.951596 3.441522 4.682574 3.924745 2.171410 3.442713 1.095389 2.181171 6.919492 5.018819 2.514932 4.349170 0.000000 8.927406 7.892395 6.227560 6.212383 3.927062 5.401859 3.441473 3.441691 2.180662 2.182039 1.095660 7.465964 4.354610 4.353701 2.512843 2.512487 0.000000 C8H5ClN2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.6169999999999 AuxInfo=1/0/N:11,9,10,7,8,5,6,12,1,3,4,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:17ClSN2N2C3C3C3C3C3C3C3C3HHHHH/rB:;;s2;;s3s4s5;s5;s5;s7;s8;s9s10;s1s2s3;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 1.8301127 0.3593676 0.3003833 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= 20365 LenC2= 3659 LenP2D= 12399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.76D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1274.49070678869 -1273.66469324067 0.826013548022 -1274.33595017312 -0.671256932445 -1274.66699537883 -0.331045205709 -1274.68445920390 -0.017463825071 -1274.71581414613 -0.031354942236 -1274.72552498411 -0.009710837981 -1274.72693582698 -0.001410842862 -1274.72717975600 -0.000243929025 -1274.72719352128 -0.000013765276 -1274.72719691197 -0.000003390694 -1274.72727894382 -0.000082031852 -1274.72727880355 0.000000140270 -1274.72727890436 -0.000000100809 -1274.72727908782 -0.000000183453 -1274.72727913214 -0.000000044329 -1274.72727913408 -0.000000001937 -1274.72727913428 -0.000000000195 -1274.72727913429 -0.000000000011 -1274.72727913430 -0.000000000015 -1274.72727913 20 1.270399217682e+03 -4.557900411716e+03 1.237569883132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255254. IVT= 84520 IEndB= 84520 NGot= 402653184 MDV= 344986119 LenX= 344986119 LenY= 344964362 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= 10731 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176080. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.89D-15 1.85D-09 XBig12= 4.95D+02 1.19D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.89D-15 1.85D-09 XBig12= 1.89D+02 3.12D+00. 51 vectors produced by pass 2 Test12= 8.89D-15 1.85D-09 XBig12= 1.16D+00 1.66D-01. 51 vectors produced by pass 3 Test12= 8.89D-15 1.85D-09 XBig12= 3.18D-03 7.62D-03. 45 vectors produced by pass 4 Test12= 8.89D-15 1.85D-09 XBig12= 1.28D-06 1.35D-04. 17 vectors produced by pass 5 Test12= 8.89D-15 1.85D-09 XBig12= 1.69D-10 2.14D-06. 2 vectors produced by pass 6 Test12= 8.89D-15 1.85D-09 XBig12= 1.67D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 268 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.914 -3.862 128.421 -0.001 0.012 45.837 395.163 -22.799 321.333 0.004 0.017 67.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT501.100S Mon May 1 00:03:46 2017 -100.75028 -88.16769 -14.05134 -14.04627 -10.03879 -10.00127 -9.93667 -9.92035 -9.91847 -9.91817 -9.91786 -9.91782 -9.22894 -7.76741 -7.05539 -7.04087 -7.03991 -5.79011 -5.78528 -5.77812 -0.95812 -0.84704 -0.81004 -0.79183 -0.73600 -0.68778 -0.68345 -0.60017 -0.56869 -0.54509 -0.51985 -0.48210 -0.44752 -0.43470 -0.42158 -0.40967 -0.39870 -0.38401 -0.37159 -0.35257 -0.32676 -0.32355 -0.31838 -0.31220 -0.28832 -0.28790 -0.27317 -0.25323 -0.23821 -0.22588 -0.10964 -0.07203 -0.06835 -0.06258 -0.04695 0.00529 0.04877 0.09751 0.10156 0.12411 0.13041 0.14371 0.15365 0.16438 0.19805 0.20379 0.20924 0.23433 0.24628 0.25022 0.26197 0.27052 0.27467 0.29926 0.31431 0.32372 0.33195 0.34011 0.35290 0.37107 0.37519 0.37574 0.38369 0.39603 0.40879 0.40968 0.42686 0.43954 0.44069 0.47681 0.47949 0.48697 0.48749 0.51406 0.52752 0.53613 0.57186 0.58812 0.59524 0.60770 0.61520 0.61949 0.66027 0.66464 0.67435 0.68399 0.70878 0.73110 0.74639 0.80234 0.82824 0.89255 0.90661 0.94769 0.97854 0.98462 1.04356 1.09082 1.11988 1.15079 1.18644 1.25669 1.27958 1.32482 1.45171 1.47359 5.03482 5.06857 5.11557 5.83389 5.85090 5.85925 7.30047 8.79889 22.26790 22.41444 22.48721 22.54572 22.58933 22.66917 22.67251 22.76403 31.43206 31.52218 191.53542 217.70597 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S N N C C C C C C C C H H H H H 0.066697 0.454630 0.059350 -0.421440 0.324777 0.104920 -0.352971 -0.333465 -0.223388 -0.220809 -0.226767 -0.472125 0.272319 0.270399 0.232518 0.232307 0.233048 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S N N C C C C C C C C 0.066697 0.454630 0.059350 -0.421440 0.324777 0.104920 -0.080652 -0.063066 0.009129 0.011499 0.006280 -0.472125 0.00000 3.53876209e-01 -1.13504747e-01 -7.56242235e-05 2.09913593e+02 -3.86207250e+00 1.28421240e+02 -1.07494437e-03 1.15693190e-02 4.58372654e+01 -6.8559 -1.7607 -0.0021 -0.0008 0.0025 8.8298 44.8484 87.3844 104.7330 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 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 44.7985 87.3783 104.7313 203.2792 236.2277 260.7379 298.6054 355.9292 404.1719 466.7090 487.0837 524.9604 602.7433 611.6694 618.7444 694.0270 698.3749 702.1684 788.5252 841.9854 864.1561 933.2984 950.2930 989.3350 995.4126 1007.7046 1020.5795 1072.6295 1085.3230 1174.3862 1186.7645 1256.4621 1322.1344 1383.4813 1395.1281 1437.9542 1455.2286 1495.8530 1588.1018 1613.1231 3130.8380 3142.6365 3155.8778 3166.0624 3174.1024 5.0364 7.1429 7.5698 9.7254 10.5385 7.2532 10.8774 11.4959 2.8456 4.2578 10.8538 8.2000 13.9037 8.0368 8.6757 6.1485 8.5785 1.6996 2.0260 10.3425 1.2457 12.6530 1.4174 6.2451 1.3813 1.3277 2.7494 2.4775 1.9677 1.0550 1.1157 5.4550 1.4012 7.6089 4.3757 2.9895 5.7737 3.0030 6.3195 6.0402 1.0854 1.0890 1.0935 1.0961 1.1004 0.0060 0.0321 0.0489 0.2368 0.3465 0.2905 0.5714 0.8581 0.2739 0.5464 1.5172 1.3314 2.9761 1.7716 1.9569 1.7449 2.4651 0.4937 0.7422 4.3200 0.5481 6.4936 0.7541 3.6015 0.8064 0.7944 1.6873 1.6794 1.3656 0.8573 0.9258 5.0739 1.4431 8.5806 5.0179 3.6420 7.2039 3.9589 9.3906 9.2606 6.2684 6.3370 6.4166 6.4737 6.5320 0.0711 1.7902 0.7567 0.2917 0.4852 2.8758 2.0970 0.6829 0.0070 0.2597 9.8895 6.5248 5.5125 10.1583 10.7114 2.6786 0.1599 78.9412 39.5672 11.1681 0.0139 138.7058 6.0731 0.3362 0.0126 0.5645 13.7944 7.6801 4.6031 0.0580 12.6117 33.5186 13.7408 39.6932 70.2442 74.4882 192.5017 1.0154 2.6530 2.6935 0.0320 12.4295 18.0205 11.0011 17.1617 17 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 -0.13 0.00 0.00 0.02 0.00 0.00 -0.15 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 -0.21 0.00 0.00 0.27 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.41 0.00 0.00 0.40 0.00 0.00 -0.38 0.00 0.00 0.47 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 0.18 0.00 0.00 -0.31 0.00 0.00 -0.08 0.00 0.00 -0.26 0.00 0.00 -0.28 0.00 0.00 -0.12 0.00 0.00 -0.17 0.00 0.00 0.16 0.00 0.00 0.11 0.00 0.00 0.30 0.00 0.00 -0.07 0.00 0.00 -0.20 0.00 0.00 -0.28 0.00 0.00 0.29 0.00 0.00 0.19 0.00 0.00 0.55 -0.20 0.18 0.00 0.10 -0.04 0.00 -0.07 -0.15 0.00 0.08 -0.18 0.00 0.01 -0.15 0.00 0.00 -0.21 0.00 0.18 -0.09 0.00 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