Gaussian 09 GINC-KIMIK2025 CBGUSER 000040542 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 193.5467999999999 0 1 AuxInfo=1/0/N:10,11,8,9,13,12,7,1,5,4,6,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:19ClO1O1NN2NC3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s2s3;s4;s7;s7;s8;s9;s1s10s11;s5s6;s8;s9;s10;s11;s4;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21419.inp" -scrdir="/scratch/" chk=000040542.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 000040542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 11 13 12 6 6 5 7 18 13 13 8 9 10 14 11 15 12 16 12 17 19 1.7208 1.2357 1.2373 1.3435 1.4102 1.0143 1.28 1.4493 1.395 1.395 1.3948 1.087 1.3948 1.0867 1.3949 1.087 1.3949 1.087 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 5 5 7 4 2 2 3 4 4 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 5 5 6 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 18 18 13 3 13 13 8 9 9 10 14 14 11 15 15 12 16 16 12 17 17 10 11 11 6 19 19 120.5227 121.2695 118.2076 112.5755 126.4165 114.793 118.7904 119.9989 120.0075 119.9936 120.0043 120.6983 119.2974 119.9969 121.9801 118.023 120.0029 119.1958 120.8012 120.0067 119.2167 120.7765 119.9792 120.0253 119.9955 110.5802 131.0411 118.3787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 18 5 5 18 18 4 4 2 2 3 3 4 4 9 9 4 4 8 8 7 7 14 14 7 7 15 15 8 8 16 16 9 9 17 17 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 7 7 7 7 13 13 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 8 9 8 9 6 19 5 19 5 19 10 14 10 14 11 15 11 15 12 16 12 16 12 17 12 17 1 11 1 11 1 10 1 10 179.9954 -0.1468 179.9027 -0.1536 0.0406 179.9843 179.9765 -0.0019 -179.9436 0.0379 -0.0014 179.9802 179.9579 -0.0402 0.0142 -179.9839 -179.9389 0.0298 0.0047 179.9735 -0.019 -179.9964 179.9791 0.0018 -0.019 179.9857 -179.9889 0.0157 -179.9588 0.0047 0.0182 179.9818 179.9778 0.0142 -0.0269 -179.9905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22868 LenC2= 3903 LenP2D= 13426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.85D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01039 0.01557 0.01726 0.01971 0.01973 0.02042 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.03262 0.09871 0.14477 0.14843 0.16000 0.16000 0.16006 0.16066 0.18414 0.21976 0.22390 0.23165 0.23209 0.24795 0.24980 0.25055 0.25657 0.27779 0.31184 0.33208 0.34309 0.35162 0.35181 0.35218 0.35600 0.42307 0.42455 0.44113 0.45359 0.46306 0.46476 0.46608 0.48379 0.59200 0.72594 0.80791 0.86928 RFO step: Lambda=-2.13314067D-06. 1 2 3 0.00140694 0.00000128 0.00000000 0.00000105 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 3.43890 2.46090 2.43258 2.54010 2.68369 1.94816 2.47003 2.76397 2.67818 2.67922 2.66431 2.07264 2.66085 2.06496 2.66191 2.06599 2.66532 2.06651 2.07484 2.10272 2.12052 2.05994 2.10972 2.18323 1.99354 2.10642 2.06708 2.11158 2.10452 2.09308 2.10657 2.08353 2.08445 2.08483 2.11391 2.07645 2.10302 2.10372 2.08564 2.09779 2.09976 2.07973 2.08122 2.12223 2.06659 2.25469 1.96190 3.14158 0.00013 3.14155 -0.00003 -0.00018 3.14143 -3.14136 -0.00002 3.14157 0.00019 -0.00006 -3.14144 -3.14158 0.00000 0.00000 3.14158 3.14158 -0.00002 0.00000 3.14159 0.00000 -3.14158 -3.14158 0.00002 0.00000 3.14158 -3.14159 -0.00001 -3.14158 0.00000 0.00001 3.14159 3.14158 0.00000 0.00000 -3.14158 -0.00004 0.00017 -0.00048 -0.00029 0.00018 0.00010 0.00057 -0.00053 0.00003 0.00011 0.00016 0.00005 0.00017 0.00002 0.00007 0.00003 0.00018 0.00002 -0.00004 -0.00004 -0.00001 0.00004 -0.00028 0.00010 -0.00006 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00006 0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00002 -0.00001 0.00011 -0.00029 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00065 -0.00041 -0.00045 0.00014 -0.00004 -0.00013 0.00013 -0.00021 -0.00022 -0.00011 0.00003 -0.00006 0.00006 -0.00002 -0.00004 -0.00009 -0.00006 -0.00008 -0.00006 -0.00006 0.00009 -0.00002 -0.00011 0.00008 -0.00007 -0.00001 0.00018 -0.00016 -0.00003 -0.00003 -0.00004 0.00007 0.00009 0.00030 -0.00040 0.00011 -0.00014 0.00004 -0.00004 -0.00003 0.00007 0.00005 0.00005 -0.00010 -0.00012 -0.00053 0.00065 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00009 0.00002 0.00052 0.00057 -0.00056 -0.00051 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00056 0.00062 -0.00029 -0.00068 0.00051 0.00028 0.00075 -0.00180 0.00013 0.00025 0.00033 0.00015 0.00032 0.00005 0.00004 0.00011 0.00033 0.00005 -0.00010 0.00003 -0.00014 0.00010 -0.00103 0.00008 -0.00010 0.00002 -0.00023 0.00011 0.00012 0.00001 0.00006 -0.00006 -0.00004 0.00013 -0.00009 -0.00018 0.00003 0.00015 -0.00022 0.00005 0.00017 -0.00023 -0.00007 0.00031 0.00060 -0.00159 0.00099 -0.00006 -0.00018 0.00000 -0.00002 0.00011 0.00009 -0.00056 -0.00002 -0.00005 -0.00050 0.00034 -0.00012 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00009 0.00021 -0.00075 -0.00053 0.00048 0.00014 0.00088 -0.00201 -0.00009 0.00014 0.00036 0.00009 0.00038 0.00002 0.00001 0.00002 0.00027 -0.00003 -0.00016 -0.00003 -0.00005 0.00008 -0.00114 0.00015 -0.00017 0.00001 -0.00004 -0.00005 0.00009 -0.00002 0.00001 0.00001 0.00006 0.00043 -0.00049 -0.00007 -0.00011 0.00018 -0.00026 0.00002 0.00024 -0.00018 -0.00003 0.00021 0.00048 -0.00212 0.00165 -0.00004 -0.00019 -0.00002 -0.00005 0.00013 0.00010 -0.00047 0.00001 0.00047 0.00007 -0.00023 -0.00063 -0.00002 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 3.43881 2.46111 2.43183 2.53957 2.68416 1.94830 2.47090 2.76196 2.67809 2.67936 2.66466 2.07273 2.66123 2.06499 2.66192 2.06601 2.66560 2.06647 2.07468 2.10269 2.12047 2.06002 2.10858 2.18338 1.99337 2.10643 2.06704 2.11153 2.10461 2.09306 2.10659 2.08354 2.08450 2.08526 2.11342 2.07638 2.10291 2.10390 2.08538 2.09781 2.10000 2.07955 2.08120 2.12244 2.06707 2.25257 1.96355 3.14154 -0.00006 3.14153 -0.00008 -0.00005 3.14153 3.14136 -0.00001 -3.14115 0.00026 -0.00028 3.14112 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000566 0.000127 0.005268 0.001407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.898989e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 4 5 6 7 7 8 8 9 9 10 10 11 11 13 12 6 6 5 7 18 13 13 8 9 10 14 11 15 12 16 12 17 19 1.8198 1.3023 1.2873 1.3442 1.4201 1.0309 1.3071 1.4626 1.4172 1.4178 1.4099 1.0968 1.4081 1.0927 1.4086 1.0933 1.4104 1.0935 1.098 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A28 5 5 7 4 2 2 3 4 4 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 5 5 6 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 18 18 13 3 13 13 8 9 9 10 14 14 11 15 15 12 16 16 12 17 17 10 11 11 6 19 19 120.4771 121.4968 118.0261 120.8783 125.0897 114.2214 120.689 118.435 120.9849 120.5801 119.9248 120.6978 119.3773 119.43 119.4519 121.1181 118.9718 120.4941 120.5341 119.4983 120.1943 120.3074 119.1599 119.2452 121.5949 118.407 129.1841 112.4089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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|-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 = -0.0003|-DE/DX = 0.0002 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 7 18 5 5 18 18 4 4 2 2 3 3 4 4 9 9 4 4 8 8 7 7 14 14 7 7 15 15 8 8 16 16 9 9 17 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 7 7 7 7 13 13 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 13 13 8 9 8 9 6 19 5 19 5 19 10 14 10 14 11 15 11 15 12 16 12 16 12 17 12 17 1 11 1 11 1 10 1 179.9995 0.0077 179.9976 -0.0016 -0.0103 179.9905 180.0133 -0.0013 -180.0012 0.0111 -0.0033 180.009 180.0007 0.0002 -0.0002 179.9993 -180.0007 -0.0011 0.0002 179.9998 0.0001 -179.9994 -179.9994 0.001 0.0 179.999 -179.9997 -0.0006 180.0008 0.0 0.0003 179.9996 -180.0008 -0.0001 0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.5467999999999 AuxInfo=1/0/N:10,11,8,9,13,12,7,1,5,4,6,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:19ClO1O1NN2NC3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s2s3;s4;s7;s7;s8;s9;s1s10s11;s5s6;s8;s9;s10;s11;s4;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 10.034667 0.000000 8.555579 2.207485 0.000000 5.920923 4.443085 3.841213 0.000000 6.704123 3.350700 2.497770 1.343494 0.000000 8.855088 1.235695 1.237259 3.472851 2.245734 0.000000 4.510705 5.714874 4.723514 1.410218 2.391270 4.636990 0.000000 3.999665 6.872388 6.077841 2.429373 3.657793 5.877586 1.394982 0.000000 4.000210 6.060528 4.584629 2.429452 2.790647 4.863844 1.394952 2.416076 0.000000 2.702918 8.115789 7.090369 3.705016 4.807126 7.052845 2.416062 1.394786 2.789807 0.000000 2.703581 7.440922 5.861148 3.705063 4.185340 6.233334 2.416002 2.789668 1.394849 2.415950 0.000000 1.720849 8.362797 6.998645 4.200075 5.017782 7.204036 2.789857 2.415935 2.416082 1.394854 1.394908 0.000000 7.931956 2.264856 2.314876 2.182619 1.280023 1.449343 3.500368 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0.19314 0.51494 0.22835 0.51460 0.22461 0.50096 0.21181 0.49987 0.24149 -3.4054 4.9094 -0.0058 5.9749 -111.4815 -71.6161 -82.8847 7.1060 -0.0193 0.0148 -22.8207 17.0446 5.7761 7.1060 -0.0193 0.0148 -10.6165 32.1520 0.0193 20.5801 42.8031 -0.0447 47.1485 2.1253 -0.0186 -0.0024 -6071.2609 -471.5277 -83.0001 -96.0988 -0.2471 -58.9724 0.0323 0.0094 -0.0335 -932.6824 -869.8659 -109.8457 0.1348 -0.0801 -33.6166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.5467999999999 AuxInfo=1/0/N:10,11,8,9,13,12,7,1,5,4,6,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:19ClO1O1NN2NC3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s2s3;s4;s7;s7;s8;s9;s1s10s11;s5s6;s8;s9;s10;s11;s4;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 10.316127 0.000000 8.841699 2.297874 0.000000 6.038831 4.629450 4.085596 0.000000 6.838263 3.510084 2.741775 1.344163 0.000000 9.084249 1.302252 1.287264 3.633903 2.380492 0.000000 4.618992 5.893965 4.940510 1.420147 2.399993 4.777191 0.000000 4.103290 7.067089 6.317649 2.437640 3.673255 6.040442 1.417233 0.000000 4.107547 6.233464 4.771794 2.469824 2.832364 4.983272 1.417783 2.462340 0.000000 2.791749 8.325089 7.335856 3.731840 4.846030 7.224528 2.447436 1.409890 2.841862 0.000000 2.794428 7.626906 6.052554 3.747311 4.239375 6.363587 2.440201 2.830662 1.408062 2.460749 0.000000 1.819788 8.549603 7.205044 4.219069 5.051582 7.342875 2.799206 2.428160 2.434690 1.408622 1.410427 0.000000 8.127680 2.323363 2.391277 2.306211 1.307082 1.462630 3.603360 4.743831 4.139116 6.014995 5.546391 6.329232 0.000000 4.961514 7.150529 6.748843 2.670932 4.012300 6.268771 2.190569 1.096794 3.458784 2.169771 3.927449 3.421394 4.863737 0.000000 4.977736 5.589747 3.876519 2.699316 2.504259 4.296502 2.174324 3.446362 1.092732 3.934448 2.183356 3.434141 3.735580 4.354349 0.000000 2.923357 9.242473 8.373282 4.614172 5.812578 8.191259 3.442128 2.178853 3.935101 1.093274 3.449461 2.178135 6.919932 2.502751 5.027715 0.000000 2.923093 8.112372 6.309019 4.639173 4.907340 6.817685 3.435083 3.924161 2.174236 3.447873 1.093548 2.177574 6.193492 5.020932 2.522789 4.347360 0.000000 6.571106 4.791930 4.721015 1.030921 2.077865 4.018875 2.110796 2.601203 3.384970 4.006187 4.549113 4.777570 2.565100 2.387343 3.721813 4.710284 5.515794 0.000000 8.736938 2.421609 3.308378 2.707595 2.174267 2.137566 4.121150 5.033767 4.920395 6.397279 6.304393 6.917968 1.097959 4.910210 4.678319 7.194032 7.051324 2.524737 0.000000 2.7084450 0.2187720 0.2024216 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= 144 144 144 144 144 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22868 LenC2= 3875 LenP2D= 13248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.73D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 141 141 141 141 143 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1043.83701731957 -1043.94302868806 -0.106011368490 -1044.07669173925 -0.133663051189 -1043.09541974965 0.981271989597 -1044.00909400291 -0.913674253260 -1044.14198143130 -0.132887428391 -1044.14510837153 -0.003126940229 -1044.14571122519 -0.000602853659 -1044.14583013138 -0.000118906194 -1044.14585631868 -0.000026187296 -1044.14585755435 -0.000001235673 -1044.14583381257 0.000023741780 -1044.14583324133 0.000000571246 -1044.14583387742 -0.000000636092 -1044.14583392458 -0.000000047163 -1044.14583399003 -0.000000065451 -1044.14583399392 -0.000000003883 -1044.14583399417 -0.000000000253 -1044.14583399419 -0.000000000018 -1044.14583399418 0.000000000010 -1044.14583399 20 1.041409379755e+03 -4.044166620046e+03 1.165591338866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33980147e+00 1.93151538e+00 -2.28015148e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.043100897 -0.014121947 -0.000001175 0.077809322 0.028279836 -0.000056163 -0.009180967 -0.064330275 0.000071030 -0.026600264 -0.009395575 0.000115605 -0.039858019 0.018613236 -0.000076697 -0.031730051 0.029919281 0.000020000 0.014405614 0.000669374 -0.000074035 -0.001377119 0.010998284 0.000033939 0.000476033 -0.018851096 -0.000033542 -0.005497528 0.010186697 -0.000002638 0.002754027 -0.008052581 0.000032721 0.024186761 0.009193345 -0.000014082 0.033708029 -0.005248246 -0.000010444 0.001115945 0.006679470 0.000008078 0.006338985 0.000873239 0.000010265 -0.004662153 0.002189619 0.000008632 -0.002200032 -0.004528028 -0.000006457 0.001728114 0.012396860 -0.000032007 0.001684199 -0.005471494 0.000006969 0.077809322 0.019112340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1044.16965866745 -1044.16969311018 -0.000034442733 -1044.16968068797 0.000012422211 -1044.16969240223 -0.000011714256 -1044.16969597061 -0.000003568377 -1044.16969814692 -0.000002176310 -1044.16969819876 -0.000000051845 -1044.16969820708 -0.000000008315 -1044.16969820762 -0.000000000543 -1044.16969820768 -0.000000000061 -1044.16969820769 -0.000000000006 -1044.16969821 11 1.040353165762e+03 -4.004663727329e+03 1.146504967932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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 -100.717753 -18.794748 -18.793828 -14.206625 -14.117460 -14.096797 -10.001331 -9.990169 -9.986004 -9.948954 -9.946245 -9.943208 -9.938681 -9.196737 -7.022568 -7.008761 -7.008355 -1.103476 -1.004507 -0.947707 -0.850731 -0.821882 -0.776335 -0.722970 -0.714956 -0.670168 -0.616623 -0.578727 -0.569142 -0.527345 -0.518782 -0.475218 -0.469984 -0.456131 -0.444479 -0.427280 -0.426811 -0.425205 -0.412990 -0.370195 -0.363243 -0.347791 -0.319887 -0.286843 -0.282654 -0.273187 -0.263532 -0.261370 -0.251404 -0.232946 -0.219183 -0.141921 -0.074542 -0.066814 -0.043393 -0.028917 0.005780 0.064777 0.070414 0.076122 0.081746 0.109462 0.124310 0.129446 0.130857 0.149895 0.167045 0.191246 0.197073 0.217463 0.227456 0.236952 0.253382 0.278627 0.299641 0.301676 0.306083 0.314003 0.314390 0.317759 0.343949 0.346415 0.355526 0.362790 0.373722 0.383321 0.384691 0.394940 0.421518 0.431211 0.442171 0.451959 0.462808 0.498000 0.521692 0.527837 0.528093 0.544464 0.553318 0.585495 0.589875 0.594066 0.604807 0.648690 0.674886 0.679665 0.685931 0.706202 0.721781 0.747410 0.760763 0.766859 0.777235 0.821767 0.859585 0.862693 0.911105 0.923586 0.957596 0.981863 1.004309 1.028336 1.053249 1.092860 1.145374 1.199218 1.219637 1.285741 1.313626 1.423282 1.458699 1.569946 1.734624 5.860522 5.891931 5.894703 8.789187 22.227136 22.378872 22.482538 22.537028 22.588362 22.655257 22.735545 31.256087 31.374477 31.485563 41.454645 41.548361 217.690795 137.016892 29.117019 29.117350 22.048091 22.045319 22.046262 15.955352 15.956438 15.956683 15.955067 15.955172 15.954946 15.954713 21.398126 20.479031 20.497599 20.497703 2.482233 2.085299 2.810651 1.849609 2.072557 2.298769 1.940388 1.825696 2.142164 1.613398 1.918648 1.683820 1.328428 1.799592 2.173340 1.629484 1.784728 1.470454 2.375361 1.475126 1.586907 1.198172 1.173048 1.921530 1.381755 1.638599 1.974193 2.326987 1.922927 1.147116 2.463704 2.403339 2.571885 1.754913 2.447907 1.441634 1.955036 1.942417 2.656215 1.600266 2.709506 1.803142 1.738019 2.004326 1.495699 1.977711 1.534702 1.553437 2.027862 1.643418 1.045752 1.719525 2.173859 2.346300 1.339397 1.320341 1.432170 2.135723 1.332056 1.557583 1.454990 1.904160 1.736333 2.067342 1.691585 1.528675 2.162886 2.123128 1.503749 2.047215 2.494710 2.269256 2.304092 2.684181 1.865125 1.633314 2.658171 2.459121 2.052538 2.445814 2.303880 2.093519 2.485611 3.363880 2.192427 2.796526 2.404253 3.222743 2.611812 2.365165 2.729295 2.372805 2.665174 2.583673 2.536595 2.835841 2.618262 2.710903 2.464102 2.941080 2.835496 2.933303 2.608561 2.902675 2.966266 2.859669 3.311856 2.704509 3.380753 2.918155 2.711396 3.701229 3.027944 4.038835 4.873106 5.312843 16.518674 16.515652 16.578465 34.859399 57.409755 57.401907 57.408054 57.407146 57.393303 57.396076 57.382510 80.074007 80.094317 80.044846 105.851137 105.839342 561.916198 1.040353165762D+03 PT675.100S Sun May 7 03:18:38 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N N N C C C C C C C H H H H H H 0.006290 -0.216405 -0.189417 -0.426516 0.133713 0.130861 0.496162 -0.404232 -0.351110 -0.165554 -0.164222 -0.193859 -0.248538 0.233948 0.295504 0.256716 0.260784 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22402 0.97463 1.01034 1.08930 0.92800 1.78384 1.80117 1.80246 0.22871 0.22733 0.22785 0.68349 0.90425 0.91406 0.59728 0.92331 0.97725 1.13278 0.85882 0.99132 0.93451 0.95533 1.27887 1.04465 0.23616 0.41724 0.38316 1.13278 0.85881 0.99343 0.92935 1.35133 0.88610 1.04440 0.44748 0.19440 0.36838 1.15912 0.83111 0.82692 0.75792 0.94289 0.96427 1.19023 0.12285 0.18043 0.44460 1.15978 0.83029 0.90123 0.70927 0.91857 1.14642 0.83720 -0.07501 0.20764 0.24994 1.15968 0.83062 0.90481 0.57927 0.97777 0.96423 0.97247 0.10460 0.06771 0.31053 1.17438 0.81414 0.76952 0.28253 0.81677 0.94204 0.81982 -0.08485 -0.22218 0.19943 1.17433 0.81416 0.74850 0.54150 0.90781 0.92811 0.79345 0.08531 0.14602 0.25906 1.17434 0.81413 0.75348 0.54529 0.94488 0.91057 0.77073 0.09726 0.10227 0.22632 1.17439 0.81412 0.75529 0.51549 0.93323 0.91341 0.76830 0.07433 0.00091 0.22323 1.17439 0.81409 0.75502 0.52899 0.90269 0.94952 0.76035 -0.07448 0.13006 0.22640 1.17449 0.81402 0.75039 0.64558 0.77445 0.92998 0.83199 -0.03466 -0.00900 0.25215 1.17428 0.81454 0.77641 0.42547 0.83075 0.89607 0.87764 0.01787 0.18836 0.22395 0.51291 0.25615 0.50715 0.19568 0.51070 0.22973 0.51008 0.22761 0.49164 0.21476 0.50316 0.23904 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N N N C C C C C C C H H H H H H -0.041121 -0.232834 -0.206458 -0.420335 0.114666 0.128303 0.488401 -0.398261 -0.339279 -0.172697 -0.167032 -0.129389 -0.225345 0.230935 0.297163 0.259575 0.262310 0.293602 0.257796 0.00000 -1.49397474e+00 2.00334187e+00 8.66393673e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7973 5.0920 0.0022 6.3520 -115.8527 -71.5245 -83.5759 6.6507 0.0084 0.0005 -25.5350 18.7932 6.7418 6.6507 0.0084 0.0005 -16.9727 35.3286 0.0684 18.2549 48.8863 0.0738 47.7899 2.7719 0.0318 -0.0200 -6497.5997 -494.7977 -84.2323 -99.6614 0.4525 -60.5175 -0.0674 0.2418 -0.0864 -989.1433 -922.7613 -114.7875 -0.0482 0.1069 -34.6043 0 -1044.1696982 8.068E-9 2.398E-4 -18.9846404,13.9723141,5.0123263,4.9446285,0.0062336,0.0003421 C01 [X(C7H6Cl1N3O2)] -1.4939747 2.0033419 0.0008664 @ 0.000031887 0.000032783 0.000000401 0.000127573 0.000117095 -0.000002630 0.000035062 0.000474596 -0.000001231 0.000411597 -0.000077507 -0.000000648 -0.000848113 -0.000061377 -0.000002155 -0.000581301 -0.000287945 0.000013112 -0.000135859 -0.000031837 0.000002316 0.000142199 0.000045570 0.000000006 0.000168782 0.000031632 0.000000135 -0.000132974 -0.000025430 -0.000000871 -0.000040279 -0.000194569 -0.000000919 -0.000169395 0.000047037 -0.000000503 0.001191212 -0.000223139 -0.000014439 0.000005442 0.000053126 -0.000000065 -0.000025635 -0.000054210 0.000000267 -0.000009179 0.000044684 0.000000308 0.000009395 -0.000015253 0.000000432 0.000043627 0.000095406 0.000003777 -0.000224042 0.000029338 0.000002706 193.5467999999999 AuxInfo=1/0/N:10,11,8,9,13,12,7,1,5,4,6,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:19ClO1O1NN2NC3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s2s3;s4;s7;s7;s8;s9;s1s10s11;s5s6;s8;s9;s10;s11;s4;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000040542 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H6ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.5467999999999 0 1 AuxInfo=1/0/N:10,11,8,9,13,12,7,1,5,4,6,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:19ClO1O1NN2NC3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s2s3;s4;s7;s7;s8;s9;s1s10s11;s5s6;s8;s9;s10;s11;s4;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7964.inp" -scrdir="/scratch/" chk=000040542-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 000040542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001197 0.000242 0.009545 0.002899 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.003794e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.6359069563 150 348 150 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.5467999999999 AuxInfo=1/0/N:10,11,8,9,13,12,7,1,5,4,6,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:19ClO1O1NN2NC3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s2s3;s4;s7;s7;s8;s9;s1s10s11;s5s6;s8;s9;s10;s11;s4;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 10.316127 0.000000 8.841698 2.297874 0.000000 6.038831 4.629451 4.085596 0.000000 6.838263 3.510084 2.741775 1.344163 0.000000 9.084249 1.302252 1.287264 3.633904 2.380491 0.000000 4.618992 5.893965 4.940510 1.420147 2.399993 4.777191 0.000000 4.103290 7.067089 6.317649 2.437640 3.673255 6.040442 1.417233 0.000000 4.107546 6.233464 4.771794 2.469825 2.832364 4.983272 1.417783 2.462340 0.000000 2.791750 8.325089 7.335856 3.731840 4.846030 7.224527 2.447435 1.409890 2.841862 0.000000 2.794427 7.626907 6.052554 3.747311 4.239375 6.363586 2.440200 2.830662 1.408062 2.460748 0.000000 1.819788 8.549604 7.205044 4.219069 5.051582 7.342875 2.799205 2.428161 2.434690 1.408622 1.410426 0.000000 8.127680 2.323363 2.391277 2.306211 1.307082 1.462630 3.603361 4.743831 4.139117 6.014995 5.546392 6.329232 0.000000 4.961513 7.150529 6.748843 2.670931 4.012300 6.268771 2.190569 1.096793 3.458784 2.169771 3.927448 3.421394 4.863737 0.000000 4.977736 5.589747 3.876519 2.699316 2.504259 4.296501 2.174324 3.446362 1.092732 3.934448 2.183357 3.434142 3.735580 4.354349 0.000000 2.923357 9.242473 8.373282 4.614171 5.812578 8.191258 3.442128 2.178853 3.935101 1.093274 3.449460 2.178135 6.919932 2.502751 5.027715 0.000000 2.923093 8.112372 6.309019 4.639173 4.907340 6.817685 3.435082 3.924161 2.174235 3.447873 1.093548 2.177574 6.193492 5.020931 2.522789 4.347360 0.000000 6.571106 4.791930 4.721015 1.030921 2.077865 4.018875 2.110797 2.601203 3.384971 4.006186 4.549113 4.777570 2.565100 2.387344 3.721813 4.710285 5.515794 0.000000 8.736938 2.421609 3.308378 2.707595 2.174268 2.137566 4.121150 5.033766 4.920395 6.397279 6.304393 6.917968 1.097959 4.910211 4.678319 7.194032 7.051324 2.524737 0.000000 C7H6ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.5467999999999 AuxInfo=1/0/N:10,11,8,9,13,12,7,1,5,4,6,2,3/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,12.1,13.1/rA:19ClO1O1NN2NC3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s2s3;s4;s7;s7;s8;s9;s1s10s11;s5s6;s8;s9;s10;s11;s4;s13;/rC:;;;;;;;;;;;;;;;;;;; 2.7084452 0.2187720 0.2024216 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= 4465 NPrTT= 22868 LenC2= 3875 LenP2D= 13248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.73D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 144 144 144 144 144 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1043.85613204952 -1043.86240530690 -0.006273257380 -1043.14174339123 0.720661915676 -1043.92910059254 -0.787357201319 -1044.02087826022 -0.091777667678 -1044.02023946131 0.000638798915 -1044.04833093944 -0.028091478133 -1044.15532811585 -0.106997176408 -1044.16537331306 -0.010045197213 -1044.16957677167 -0.004203458609 -1044.16968346155 -0.000106689879 -1044.16970872110 -0.000025259546 -1044.16971982813 -0.000011107037 -1044.16972405173 -0.000004223598 -1044.16971843830 0.000005613436 -1044.16971843142 0.000000006876 -1044.16971834543 0.000000085986 -1044.16971832967 0.000000015761 -1044.16971866396 -0.000000334293 -1044.16971866883 -0.000000004865 -1044.16971866896 -0.000000000126 -1044.16971866903 -0.000000000078 -1044.16971866905 -0.000000000014 -1044.16971867 23 1.040353020342e+03 -4.004663451669e+03 1.146504805701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943307. IVT= 88432 IEndB= 88432 NGot= 4160749568 MDV= 4096527662 LenX= 4096527662 LenY= 4096504721 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749224 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860762. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.41D-15 1.67D-09 XBig12= 1.47D+03 3.37D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.41D-15 1.67D-09 XBig12= 7.10D+02 8.33D+00. 57 vectors produced by pass 2 Test12= 8.41D-15 1.67D-09 XBig12= 5.09D+00 4.74D-01. 57 vectors produced by pass 3 Test12= 8.41D-15 1.67D-09 XBig12= 1.68D-02 2.75D-02. 53 vectors produced by pass 4 Test12= 8.41D-15 1.67D-09 XBig12= 3.15D-06 2.64D-04. 13 vectors produced by pass 5 Test12= 8.41D-15 1.67D-09 XBig12= 3.07D-10 2.39D-06. 2 vectors produced by pass 6 Test12= 8.41D-15 1.67D-09 XBig12= 1.08D-13 6.44D-08. 1 vectors produced by pass 7 Test12= 8.41D-15 1.67D-09 XBig12= 1.38D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 297 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.868 0.587 113.994 0.001 0.001 42.329 645.370 -7.467 271.845 0.007 0.002 60.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT446.900S Sun May 7 03:19:56 2017 -100.71776 -18.79475 -18.79383 -14.20663 -14.11746 -14.09679 -10.00133 -9.99017 -9.98601 -9.94896 -9.94625 -9.94322 -9.93869 -9.19674 -7.02257 -7.00877 -7.00836 -1.10348 -1.00451 -0.94771 -0.85073 -0.82189 -0.77634 -0.72297 -0.71496 -0.67017 -0.61662 -0.57873 -0.56914 -0.52735 -0.51878 -0.47522 -0.46998 -0.45613 -0.44448 -0.42728 -0.42681 -0.42520 -0.41299 -0.37020 -0.36325 -0.34779 -0.31989 -0.28684 -0.28265 -0.27319 -0.26353 -0.26137 -0.25140 -0.23295 -0.21918 -0.14192 -0.07454 -0.06681 -0.04339 -0.02892 0.00578 0.06478 0.07041 0.07612 0.08174 0.10946 0.12431 0.12944 0.13085 0.14989 0.16705 0.19124 0.19707 0.21746 0.22746 0.23693 0.25336 0.27863 0.29964 0.30168 0.30608 0.31401 0.31439 0.31775 0.34395 0.34640 0.35552 0.36279 0.37366 0.38332 0.38461 0.39495 0.42152 0.43121 0.44217 0.45196 0.46281 0.49800 0.52171 0.52784 0.52809 0.54448 0.55332 0.58550 0.58987 0.59407 0.60481 0.64869 0.67488 0.67966 0.68594 0.70621 0.72178 0.74741 0.76076 0.76686 0.77723 0.82175 0.85958 0.86268 0.91111 0.92358 0.95760 0.98186 1.00431 1.02834 1.05325 1.09288 1.14537 1.19922 1.21963 1.28574 1.31363 1.42328 1.45871 1.56997 1.73463 5.86051 5.89195 5.89468 8.78917 22.22713 22.37887 22.48253 22.53702 22.58836 22.65525 22.73554 31.25609 31.37448 31.48557 41.45464 41.54836 217.69079 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N N N C C C C C C C H H H H H H -0.041136 -0.232836 -0.206464 -0.420295 0.114652 0.128286 0.488354 -0.398263 -0.339293 -0.172705 -0.167018 -0.129367 -0.225308 0.230941 0.297162 0.259584 0.262315 0.293596 0.257796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O N N N C C C C C C C -0.041136 -0.232836 -0.206464 -0.126699 0.114652 0.128286 0.488354 -0.167322 -0.042132 0.086879 0.095296 -0.129367 0.032488 0.00000 1.41961060e+00 2.05668490e+00 6.71087304e-05 2.89868490e+02 5.87492860e-01 1.13994059e+02 1.43487307e-03 1.10347723e-03 4.23292648e+01 -0.0027 -0.0015 -0.0013 2.8959 7.5348 14.4643 43.0099 52.6983 58.8781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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