Gaussian 09 GINC-KIMIK2069 CBGUSER 000145468 EM64L-G09RevD.01 21-Jul-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 284.9949699999999 0 1 AuxInfo=1/0/N:7,8,10,11,13,6,9,12,1,5,2,3,4/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19IO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s6;s6;s5;s7s9;s8s9;s2s6;s1s12;s7;s8;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21672.inp" -scrdir="/scratch/" chk=000145468.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 000145468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 127 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 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 1.0078250 5 0 0 0 2 0 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 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 13 12 5 5 9 7 8 12 10 14 11 15 10 11 16 17 13 18 19 2.1262 1.2458 1.2549 1.2548 1.4198 1.3948 1.3949 1.4543 1.3948 1.0865 1.3949 1.087 1.395 1.395 1.0871 1.0871 1.5355 1.0947 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 3 3 4 7 7 8 6 6 10 6 6 11 5 5 10 7 7 9 8 8 9 2 2 6 1 1 1 12 12 18 5 5 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 13 13 13 4 9 9 8 12 12 10 14 14 11 15 15 10 11 11 9 16 16 9 17 17 6 13 13 12 18 19 18 19 19 122.0175 118.9903 118.9922 120.0036 119.988 120.0084 119.9948 121.6711 118.3269 120.0026 121.0461 118.9507 120.0001 120.0071 119.9928 120.0106 117.9895 121.9996 119.9956 117.9859 122.0184 119.7326 120.9967 119.247 111.6149 108.1978 110.5695 109.6714 108.0547 108.6922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3 3 4 4 8 8 12 12 7 7 12 12 7 7 8 8 6 6 14 14 6 6 15 15 5 5 11 11 5 5 10 10 2 2 2 6 6 6 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 11 10 11 10 14 10 14 11 15 11 15 2 13 2 13 9 16 9 16 9 17 9 17 7 16 7 16 8 17 8 17 1 18 19 1 18 19 -0.0038 -179.9978 179.9725 -0.0215 -0.0046 178.9938 179.9751 -1.0265 0.0089 179.6953 -179.9708 -0.2844 148.2402 -30.0069 -31.7801 149.9728 -0.0001 179.7856 -179.0317 0.7539 -0.0084 179.928 -179.7014 0.235 -179.9934 0.2298 0.0006 -179.7762 179.9976 0.0639 0.0037 -179.9301 32.3031 152.1965 -89.4763 -149.4727 -29.5793 88.7479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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= 4005 NPrTT= 20577 LenC2= 3741 LenP2D= 13266. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 5.55D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00697 0.01423 0.01909 0.01951 0.02138 0.02152 0.02153 0.02155 0.02157 0.02159 0.02167 0.03346 0.06091 0.07098 0.09773 0.12285 0.14422 0.15234 0.16003 0.16034 0.16054 0.16354 0.21745 0.22016 0.22761 0.23367 0.24780 0.24986 0.25004 0.25134 0.25299 0.28587 0.30034 0.34047 0.34364 0.35066 0.35149 0.35171 0.35269 0.36070 0.40676 0.42321 0.43081 0.46212 0.46504 0.46735 0.49440 0.70369 0.81465 0.86063 RFO step: Lambda=-9.32450205D-07. 1 2 3 0.00135042 0.00000123 0.00000000 0.00000083 0.00000018 0.00000018 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 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 4.13008 2.37536 2.43716 2.43588 2.81657 2.68643 2.68821 2.86007 2.66111 2.06776 2.65531 2.06792 2.66548 2.66914 2.06533 2.06534 2.89427 2.08462 2.08496 2.17136 2.05622 2.05560 2.08454 2.14838 2.05026 2.10355 2.10953 2.07011 2.10719 2.06181 2.11419 2.07245 2.07550 2.13523 2.06907 2.12905 2.08507 2.06679 2.12930 2.08709 2.10200 2.14721 2.03398 1.98875 1.85030 1.85037 1.93601 1.93397 1.89957 -0.00239 3.13889 3.14019 -0.00171 0.00000 3.14127 3.14062 -0.00129 0.00018 3.14151 -3.14050 0.00084 3.14088 -0.00113 -0.00167 3.13951 -0.00020 3.14139 -3.14148 0.00011 -0.00015 3.14106 -3.14148 -0.00026 3.14150 -0.00009 0.00023 -3.14136 -3.14132 0.00064 -0.00005 -3.14128 0.00706 2.09338 -2.07787 -3.13411 -1.04779 1.06414 -0.00003 0.00005 0.00043 0.00043 -0.00034 0.00009 -0.00002 -0.00010 -0.00008 0.00001 0.00000 0.00001 0.00009 0.00002 0.00001 0.00001 0.00006 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00004 0.00000 0.00004 -0.00005 0.00001 -0.00007 -0.00005 0.00012 0.00004 0.00005 0.00005 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 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 0.00002 -0.00003 0.00006 0.00000 -0.00005 0.00003 0.00016 0.00002 0.00025 0.00025 -0.00016 0.00005 0.00001 -0.00012 -0.00005 0.00004 0.00003 -0.00001 0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00025 0.00013 0.00012 -0.00009 0.00001 0.00008 0.00005 -0.00009 0.00003 0.00007 0.00005 -0.00011 0.00001 0.00005 -0.00005 0.00003 0.00005 -0.00008 0.00000 0.00007 -0.00007 0.00012 -0.00003 -0.00009 0.00013 0.00021 0.00000 -0.00062 0.00021 0.00009 -0.00016 -0.00018 0.00041 0.00040 -0.00013 -0.00003 0.00014 0.00023 0.00006 0.00002 -0.00019 -0.00023 0.00242 0.00183 0.00268 0.00209 0.00009 -0.00001 0.00000 -0.00010 0.00005 -0.00003 0.00009 0.00001 0.00000 0.00010 0.00002 0.00011 -0.00007 0.00001 -0.00008 -0.00001 -0.00288 -0.00297 -0.00312 -0.00227 -0.00236 -0.00252 -0.00033 0.00008 0.00055 0.00055 -0.00098 0.00021 -0.00006 -0.00034 -0.00019 0.00001 0.00001 0.00004 0.00021 0.00005 0.00004 0.00003 0.00030 0.00005 -0.00009 0.00008 -0.00002 -0.00006 -0.00002 0.00002 0.00000 0.00004 -0.00017 0.00013 0.00002 0.00026 -0.00028 -0.00004 0.00003 0.00002 -0.00004 0.00022 -0.00018 -0.00002 0.00011 -0.00009 -0.00018 -0.00002 0.00021 -0.00044 -0.00030 -0.00061 -0.00024 0.00088 0.00070 0.00097 0.00104 -0.00005 0.00002 0.00017 0.00054 0.00001 0.00039 -0.00014 -0.00019 0.00000 -0.00004 0.00018 0.00058 0.00003 0.00043 -0.00007 0.00006 -0.00044 -0.00031 0.00002 0.00012 0.00007 0.00017 0.00002 -0.00011 -0.00006 -0.00019 0.00001 -0.00009 0.00009 -0.00002 0.00263 0.00176 0.00307 0.00221 0.00134 0.00265 -0.00017 0.00009 0.00080 0.00080 -0.00113 0.00026 -0.00005 -0.00046 -0.00025 0.00005 0.00004 0.00003 0.00028 0.00005 0.00002 0.00002 0.00029 0.00009 -0.00013 -0.00017 0.00011 0.00006 -0.00011 0.00003 0.00008 0.00009 -0.00025 0.00016 0.00009 0.00031 -0.00040 -0.00004 0.00008 -0.00004 -0.00002 0.00027 -0.00026 -0.00002 0.00018 -0.00016 -0.00007 -0.00005 0.00012 -0.00031 -0.00009 -0.00061 -0.00086 0.00110 0.00080 0.00080 0.00086 0.00036 0.00042 0.00004 0.00051 0.00015 0.00062 -0.00008 -0.00017 -0.00019 -0.00027 0.00260 0.00242 0.00271 0.00252 0.00002 0.00005 -0.00044 -0.00040 0.00006 0.00009 0.00015 0.00018 0.00002 -0.00001 -0.00004 -0.00008 -0.00006 -0.00009 0.00000 -0.00002 -0.00025 -0.00121 -0.00005 -0.00007 -0.00103 0.00014 4.12991 2.37545 2.43795 2.43667 2.81544 2.68669 2.68816 2.85961 2.66087 2.06782 2.65536 2.06795 2.66576 2.66919 2.06535 2.06536 2.89456 2.08470 2.08483 2.17119 2.05633 2.05566 2.08443 2.14841 2.05034 2.10364 2.10928 2.07027 2.10728 2.06212 2.11379 2.07241 2.07558 2.13519 2.06905 2.12932 2.08481 2.06677 2.12948 2.08693 2.10193 2.14716 2.03409 1.98844 1.85020 1.84976 1.93515 1.93506 1.90036 -0.00159 3.13975 3.14055 -0.00129 0.00004 -3.14140 3.14077 -0.00067 0.00010 3.14134 -3.14068 0.00056 -3.13971 0.00129 0.00104 -3.14115 -0.00018 3.14144 3.14127 -0.00030 -0.00009 3.14115 -3.14133 -0.00008 3.14152 -0.00010 0.00018 -3.14143 -3.14138 0.00055 -0.00005 -3.14130 0.00680 2.09216 -2.07792 -3.13418 -1.04882 1.06428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000430 0.000081 0.006539 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.095241e-07 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 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 13 12 5 5 9 7 8 12 10 14 11 15 10 11 16 17 13 18 19 2.1855 1.257 1.2897 1.289 1.4905 1.4216 1.4225 1.5135 1.4082 1.0942 1.4051 1.0943 1.4105 1.4124 1.0929 1.0929 1.5316 1.1031 1.1033 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A29 A30 3 3 4 7 7 8 6 6 10 6 6 11 5 5 10 7 7 9 8 8 9 2 2 6 1 1 1 12 12 18 5 5 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 13 13 13 4 9 9 8 12 12 10 14 14 11 15 15 10 11 11 9 16 16 9 17 17 6 13 13 12 18 19 18 19 19 124.4099 117.8128 117.7773 119.4354 123.0933 117.4712 120.5243 120.8673 118.6084 120.7331 118.1329 121.134 118.7425 118.9177 122.3398 118.5489 121.9854 119.4657 118.4184 122.0 119.5816 120.4356 123.0261 116.5383 113.9469 106.0141 106.0184 110.9255 110.8082 108.8372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 D37 3 3 4 4 8 8 12 12 7 7 12 12 7 7 8 8 6 6 14 14 6 6 15 15 5 5 11 11 5 5 10 10 2 2 2 6 6 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 10 11 10 11 10 14 10 14 11 15 11 15 2 13 2 13 9 16 9 16 9 17 9 17 7 16 7 16 8 17 8 17 1 18 19 1 18 -0.137 179.8452 179.9197 -0.0981 0.0001 -180.0183 179.9445 -0.0738 0.0103 179.9955 -179.9373 0.0479 -180.041 -0.0646 -0.0955 -180.1191 -0.0114 179.9882 180.0066 0.0061 -0.0088 179.9697 -179.9936 -0.015 179.9945 -0.005 0.013 -179.9866 -179.9845 0.0364 -0.0029 -179.982 0.4043 119.9416 -119.0535 -179.5715 -60.0341 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.9949699999999 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2.190092 2.171094 3.451711 1.092933 4.699560 6.028620 5.025898 2.550112 4.333894 0.000000 2.706240 3.173616 6.996785 7.577931 6.629643 2.875870 2.934822 4.210671 5.234084 4.272876 5.236899 2.183916 1.103132 2.394401 4.642629 4.800828 6.253386 0.000000 2.706419 3.167786 7.008175 7.587849 6.640312 2.881045 2.945488 4.214711 5.243947 4.284481 5.243686 2.182572 1.103314 2.406721 4.643551 4.813765 6.259528 1.794479 0.000000 2.4692121 0.1393266 0.1319972 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 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 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= 4005 NPrTT= 20577 LenC2= 3736 LenP2D= 13151. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 6.06D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -599.146701400183 -598.479103282960 0.667598117223 -597.151905405291 1.327197877668 -599.285659888462 -2.133754483171 -599.446841647450 -0.161181758988 -599.459811920095 -0.012970272644 -599.463847883454 -0.004035963359 -599.467745469389 -0.003897585935 -599.468681240015 -0.000935770626 -599.468759568649 -0.000078328633 -599.468814851792 -0.000055283144 -599.468831429938 -0.000016578145 -599.468833918387 -0.000002488449 -599.468834170021 -0.000000251634 -599.468834179328 -0.000000009307 -599.468834182940 -0.000000003612 -599.468834183150 -0.000000000209 -599.468834183151 -0.000000000001 -599.468834183150 0.000000000001 -599.468834183 19 5.896970684750e+02 -2.796753523614e+03 9.071980398863e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583527. IVT= 81651 IEndB= 81651 NGot= 402653184 MDV= 349562578 LenX= 349562578 LenY= 349541688 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.58133740e-01 8.24127856e-01 7.31985466e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.015300401 -0.000419219 0.003922374 -0.010072141 -0.020511870 -0.005546189 0.015443644 0.048144861 -0.007845322 0.019223983 -0.045813890 0.010259582 0.007344601 0.000407221 0.000778271 0.001040013 0.008808763 0.003333698 0.008496126 0.010075704 0.000356347 0.006491685 -0.012089224 0.001571482 -0.027491175 -0.001133104 -0.002066670 -0.000816081 0.019259371 -0.005153337 -0.001153031 -0.018413330 0.003541596 -0.023100137 0.002574855 -0.002810615 0.021521083 -0.001331972 0.000506594 -0.003752250 0.003714214 -0.000617001 -0.005270813 -0.002391106 -0.000628851 0.007484425 0.000991066 0.000244824 0.007161993 -0.000218590 0.000810596 -0.000873763 0.004125855 0.003570931 -0.006377760 0.004220396 -0.004228310 0.048144861 0.012778308 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -599.484710135354 -599.484911749606 -0.000201614252 -599.484913026166 -0.000001276561 -599.484911972124 0.000001054042 -599.484913274129 -0.000001302004 -599.484913874150 -0.000000600022 -599.484913884136 -0.000000009986 -599.484913884827 -0.000000000691 -599.484913884964 -0.000000000136 -599.484913884973 -0.000000000010 -599.484913884981 -0.000000000008 -599.484913885 11 5.888619151911e+02 -2.769501022014e+03 8.941449693362e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583527. IVT= 81651 IEndB= 81651 NGot= 402653184 MDV= 349562578 LenX= 349562578 LenY= 349541688 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= 10296 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 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 -18.819689 -18.819496 -18.794539 -14.229987 -10.032905 -10.002160 -9.974965 -9.970889 -9.964901 -9.963325 -9.960932 -9.956256 -1.129499 -0.992216 -0.974581 -0.842864 -0.773747 -0.736417 -0.727875 -0.677989 -0.626485 -0.601779 -0.574455 -0.537711 -0.511388 -0.487757 -0.480118 -0.468659 -0.450258 -0.445434 -0.443718 -0.427004 -0.403221 -0.389990 -0.385224 -0.354799 -0.351992 -0.343874 -0.289061 -0.283742 -0.278382 -0.274792 -0.257126 -0.244586 -0.240175 -0.237521 -0.164059 -0.118583 -0.088904 -0.087960 -0.039459 0.021822 0.034734 0.036862 0.042080 0.064048 0.076380 0.097436 0.107798 0.119218 0.125145 0.130404 0.138352 0.146482 0.155836 0.168681 0.190203 0.209229 0.226828 0.227880 0.242337 0.252096 0.275058 0.277528 0.287854 0.299251 0.301478 0.314595 0.321474 0.330535 0.350443 0.352031 0.365772 0.369955 0.384349 0.394605 0.410456 0.416841 0.440799 0.453020 0.472483 0.489430 0.515656 0.524646 0.542250 0.564830 0.578258 0.595063 0.626022 0.647271 0.656341 0.667218 0.677370 0.709881 0.721449 0.736190 0.748184 0.761693 0.775569 0.804154 0.849841 0.862193 0.876034 0.884516 0.925718 0.968698 0.998239 1.008166 1.036463 1.054188 1.068285 1.135299 1.197541 1.259466 1.315105 1.348477 1.422469 1.525212 1.644746 1.725831 12.694012 22.231256 22.453928 22.522434 22.527917 22.556146 22.614871 22.674281 22.724761 31.321109 41.429468 41.506819 41.535270 29.116663 29.116760 29.116629 22.046778 15.956121 15.954689 15.956492 15.954082 15.954339 15.953948 15.953998 15.954210 2.501421 2.634495 2.820278 1.580450 1.781096 1.488266 1.535491 1.723838 1.023152 1.573644 1.784289 1.306618 2.309430 1.709033 1.625010 1.850666 1.001139 2.012890 1.443017 1.215864 1.895475 1.790526 1.117909 1.591410 1.422071 1.070854 2.108072 1.537447 1.461125 2.388365 2.589925 2.005583 0.555731 0.941670 2.291073 2.173666 1.419615 1.201972 1.914344 0.684289 0.240790 2.399175 0.350481 1.875233 1.797768 1.005283 1.583977 1.349980 1.598696 1.979283 1.715288 1.232889 1.801402 1.659509 2.351693 1.403147 2.144482 1.238158 1.830170 1.201960 2.020914 1.316773 1.679565 1.368540 1.289208 2.097632 1.971021 1.578414 1.534582 2.166166 1.843920 1.518244 1.948120 2.488771 1.406386 2.242780 2.342855 1.571251 2.817634 2.169963 2.002473 2.601797 2.338733 2.973810 2.950810 2.308359 2.116535 2.261130 2.643745 2.267602 2.210560 2.369951 2.110437 1.939812 2.021668 1.781496 2.025598 2.171034 2.278488 2.626384 2.773288 2.888505 2.878174 2.703539 2.773499 3.048073 2.557344 2.777001 3.022323 2.564456 2.646107 2.630275 2.771817 3.990799 2.963401 4.862810 5.120170 5.359275 2.811703 57.397888 57.408782 57.404698 57.400034 57.387420 57.386133 57.398550 57.381725 80.066817 105.851718 105.844266 105.838695 5.888619151911D+02 PT1264.300S 2017-07-21T16:42:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I O O O N C C C C C C C C H H H H H H 0.144243 -0.160772 -0.193386 -0.191053 0.034785 0.374661 -0.337656 -0.341818 0.391407 -0.373943 -0.362713 0.196504 -0.928312 0.257671 0.286205 0.294354 0.297671 0.301977 0.310172 0.00000 -10.00216 -9.97497 -9.97089 -9.96490 -9.96332 -9.96093 -9.95626 -1.12950 -0.99222 -0.97458 -0.84286 -0.77375 -0.73642 -0.72787 -0.67799 -0.62648 -0.60178 -0.57446 -0.53771 -0.51139 -0.48776 -0.48012 -0.46866 -0.45026 -0.44543 -0.44372 -0.42700 -0.40322 -0.38999 -0.38522 -0.35480 -0.35199 -0.34387 -0.28906 -0.28374 -0.27838 -0.27479 -0.25713 -0.24459 -0.24018 -0.23752 -0.16406 -0.11858 -0.08890 -0.08796 -0.03946 0.02182 0.03473 0.03686 0.04208 0.06405 0.07638 0.09744 0.10780 0.11922 0.12514 0.13040 0.13835 0.14648 0.15584 0.16868 0.19020 0.20923 0.22683 0.22788 0.24234 0.25210 0.27506 0.27753 0.28785 0.29925 0.30148 0.31459 0.32147 0.33053 0.35044 0.35203 0.36577 0.36996 0.38435 0.39460 0.41046 0.41684 0.44080 0.45302 0.47248 0.48943 0.51566 0.52465 0.54225 0.56483 0.57826 0.59506 0.62602 0.64727 0.65634 0.66722 0.67737 0.70988 0.72145 0.73619 0.74818 0.76169 0.77557 0.80415 0.84984 0.86219 0.87603 0.88452 0.92572 0.96870 0.99824 1.00817 1.03646 1.05419 1.06829 1.13530 1.19754 1.25947 1.31511 1.34848 1.42247 1.52521 1.64475 1.72583 12.69401 22.23126 22.45393 22.52243 22.52792 22.55615 22.61487 22.67428 22.72476 31.32111 41.42947 41.50682 41.53527 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 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 -18.81969 -18.81950 -18.79454 -14.22999 -10.03290 -10.00216 -9.97497 -9.97089 -9.96490 -9.96332 -9.96093 -9.95626 -1.12950 -0.99222 -0.97458 -0.84286 -0.77375 -0.73642 -0.72787 -0.67799 -0.62648 -0.60178 -0.57446 -0.53771 -0.51139 -0.48776 -0.48012 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136 137 138 139 140 141 142 143 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.03672 0.95697 0.67799 1.07090 1.06981 0.28815 0.84206 0.85552 0.01736 0.03094 0.03258 1.13258 0.85908 0.98230 0.86812 1.30556 1.11236 0.93687 0.39063 0.24228 0.33902 1.13277 0.85881 0.99266 0.93072 1.29512 0.95509 1.03345 0.40677 0.22593 0.36568 1.13277 0.85881 0.99297 0.93123 1.24935 1.00078 1.03289 0.38070 0.24931 0.36486 1.15967 0.83047 0.89563 0.64414 1.00463 0.94257 0.96068 0.17833 0.04453 0.30974 1.17441 0.81388 0.75805 0.47797 0.89635 0.92363 0.76848 -0.07887 -0.27410 0.22551 1.17438 0.81399 0.75216 0.58664 0.92648 0.93681 0.74728 0.04462 0.09198 0.23817 1.17440 0.81400 0.75614 0.57340 0.92388 0.95419 0.72550 0.05515 0.13380 0.20580 1.17444 0.81396 0.77275 0.36662 0.77258 0.96107 0.82647 -0.06754 -0.22514 0.21827 1.17438 0.81402 0.75518 0.56558 0.92841 0.94609 0.74149 0.09889 0.12827 0.20897 1.17438 0.81402 0.75523 0.57633 0.93951 0.93723 0.73838 0.09749 0.11091 0.21123 1.17463 0.81382 0.79403 0.31760 0.91080 0.87470 0.67237 0.00337 0.03929 0.15853 1.17437 0.81415 0.71272 0.91882 0.75671 0.91805 0.95570 0.19372 0.21106 0.27118 0.51545 0.23199 0.50675 0.20094 0.50540 0.20240 0.50519 0.20041 0.50257 0.19431 0.50239 0.19418 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I O O O N C C C C C C C C H H H H H H 0.120978 -0.168793 -0.196994 -0.193668 0.029608 0.314701 -0.312513 -0.316255 0.386512 -0.361264 -0.354701 0.240861 -0.926470 0.252552 0.292312 0.292193 0.294391 0.303119 0.303430 0.00000 -5.76164195e-01 8.76370108e-01 -6.86671275e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4645 2.2275 -0.1745 2.6715 -120.8013 -86.1502 -89.1720 -8.5327 1.0758 -0.1664 -22.0935 12.5576 9.5358 -8.5327 1.0758 -0.1664 185.0065 -34.0190 -0.6400 87.6821 1.2454 -0.1477 88.7423 -11.1883 -0.1589 0.0867 -6677.0740 -585.9377 -117.3532 159.8555 28.5808 180.1745 14.6076 23.4550 18.4951 -1246.7840 -1070.3937 -125.3560 13.8794 10.3218 65.8898 0 -599.4849139 3.958E-9 1.499E-4 -16.4259539,9.3362914,7.0896625,-6.3438889,0.7998677,-0.1236825 C01 [X(C8H6I1N1O3)] -0.5761642 0.8763701 -0.0686671 @ 0.000027474 -0.000004564 -0.000004917 -0.000007052 -0.000058932 -0.000016344 0.000178316 0.000395228 0.000006296 0.000220396 -0.000363680 0.000053983 -0.000737051 -0.000034879 -0.000102115 -0.000139951 -0.000108678 -0.000009732 0.000164962 0.000061832 -0.000017246 -0.000043132 0.000065491 -0.000017418 0.000389499 -0.000044812 0.000025440 -0.000163417 0.000096116 -0.000008092 -0.000025528 -0.000052435 0.000018225 0.000113390 0.000021015 0.000119259 0.000091024 0.000111438 -0.000124765 -0.000025325 -0.000004490 0.000021537 0.000024252 -0.000025623 0.000001695 0.000033600 -0.000006801 0.000000400 0.000024338 0.000007184 -0.000010331 -0.000012421 -0.000043470 0.000058527 -0.000113373 -0.000009941 0.000005598 284.9949699999999 AuxInfo=1/0/N:7,8,10,11,13,6,9,12,1,5,2,3,4/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19IO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s6;s6;s5;s7s9;s8s9;s2s6;s1s12;s7;s8;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000145468 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6INO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.9949699999999 0 1 AuxInfo=1/0/N:7,8,10,11,13,6,9,12,1,5,2,3,4/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19IO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s6;s6;s5;s7s9;s8s9;s2s6;s1s12;s7;s8;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22258.inp" -scrdir="/scratch/" chk=000145468-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 000145468 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 127 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 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 1.0078250 5 0 0 0 2 0 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| 0.000703 0.000154 0.026569 0.004984 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.916469e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 687.0091976735 143 331 143 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.9949699999999 AuxInfo=1/0/N:7,8,10,11,13,6,9,12,1,5,2,3,4/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19IO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s6;s6;s5;s7s9;s8s9;s2s6;s1s12;s7;s8;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.244017 0.000000 9.334142 7.367521 0.000000 9.589544 6.991173 2.281172 0.000000 8.796620 6.498580 1.289688 1.289011 0.000000 4.561831 2.407921 5.026567 5.027766 4.294830 0.000000 5.157897 3.706555 4.179682 4.804301 3.783148 1.421595 0.000000 5.638539 2.812122 4.802811 4.180096 3.782104 1.422540 2.456057 0.000000 7.319316 5.040229 2.382971 2.381964 1.490465 2.804367 2.423035 2.420421 0.000000 6.565616 4.864992 2.772157 3.649797 2.496584 2.457132 1.408200 2.836040 1.410513 0.000000 6.950230 4.217232 3.654046 2.775839 2.500489 2.457845 2.839412 1.405130 1.412447 2.473064 0.000000 3.136820 1.256988 6.521294 6.496415 5.806950 1.513484 2.580909 2.510104 4.316623 3.864705 3.816333 0.000000 2.185544 2.454442 7.158978 7.551101 6.677527 2.589931 2.979381 3.882604 5.221836 4.387467 5.047518 1.531581 0.000000 4.763255 4.073974 4.821603 5.764800 4.652244 2.194165 1.094212 3.455111 3.410395 2.157760 3.933543 2.828520 2.620025 0.000000 5.598048 2.440872 5.785283 4.860429 4.678728 2.165436 3.436306 1.094297 3.425458 3.929936 2.182181 2.663628 4.182984 4.346881 0.000000 7.223673 5.849481 2.422252 3.967724 2.688429 3.459606 2.192718 3.928495 2.168100 1.092928 3.451185 4.769039 5.043743 2.511285 5.022580 0.000000 7.828005 4.888614 3.975811 2.431040 2.696066 3.460034 3.931921 2.190092 2.171095 3.451711 1.092933 4.699561 6.028621 5.025898 2.550112 4.333894 0.000000 2.706240 3.173617 6.996786 7.577932 6.629643 2.875870 2.934822 4.210671 5.234084 4.272876 5.236899 2.183916 1.103132 2.394401 4.642629 4.800828 6.253387 0.000000 2.706419 3.167787 7.008176 7.587850 6.640312 2.881045 2.945489 4.214712 5.243948 4.284480 5.243686 2.182573 1.103314 2.406721 4.643552 4.813766 6.259529 1.794480 0.000000 C8H6INO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.9949699999999 AuxInfo=1/0/N:7,8,10,11,13,6,9,12,1,5,2,3,4/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:19IO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;s3s4;;s6;s6;s5;s7s9;s8s9;s2s6;s1s12;s7;s8;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 2.4692122 0.1393266 0.1319972 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= 4005 NPrTT= 20577 LenC2= 3736 LenP2D= 13151. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 6.06D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -599.149254666198 -599.128384764405 0.020869901794 -596.848885179883 2.279499584521 -599.229509945364 -2.380624765480 -599.440497905540 -0.210987960176 -599.447395458122 -0.006897552583 -599.466383945739 -0.018988487616 -599.482963734045 -0.016579788307 -599.484715621716 -0.001751887671 -599.484833504293 -0.000117882576 -599.484854254368 -0.000020750075 -599.484874262706 -0.000020008338 -599.484893392287 -0.000019129581 -599.484904637199 -0.000011244912 -599.484905048215 -0.000000411016 -599.484905122015 -0.000000073800 -599.484905124157 -0.000000002142 -599.484905124594 -0.000000000437 -599.484905124612 -0.000000000018 -599.484905124609 0.000000000002 -599.484905125 20 5.888620557717e+02 -2.769501161790e+03 8.941450032204e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=54583759. IVT= 81883 IEndB= 81883 NGot= 402653184 MDV= 349562346 LenX= 349562346 LenY= 349541456 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 402652847 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=54507835. 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 59 vectors produced by pass 0 Test12= 7.44D-15 1.67D-09 XBig12= 5.63D+02 1.60D+01. AX will form 59 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.44D-15 1.67D-09 XBig12= 5.21D+02 4.64D+00. 57 vectors produced by pass 2 Test12= 7.44D-15 1.67D-09 XBig12= 1.26D+00 2.15D-01. 57 vectors produced by pass 3 Test12= 7.44D-15 1.67D-09 XBig12= 1.81D-03 6.34D-03. 51 vectors produced by pass 4 Test12= 7.44D-15 1.67D-09 XBig12= 5.15D-07 7.74D-05. 15 vectors produced by pass 5 Test12= 7.44D-15 1.67D-09 XBig12= 7.14D-11 1.38D-06. 2 vectors produced by pass 6 Test12= 7.44D-15 1.67D-09 XBig12= 1.39D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 298 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.334 -9.956 117.342 -0.023 -0.125 46.994 401.008 -32.459 324.487 -0.147 -0.545 69.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT671.700S 2017-07-21T16:45:06.000+02:00 -18.81968 -18.81949 -18.79454 -14.22998 -10.03291 -10.00216 -9.97496 -9.97089 -9.96490 -9.96332 -9.96093 -9.95626 -1.12950 -0.99222 -0.97458 -0.84286 -0.77375 -0.73642 -0.72787 -0.67799 -0.62648 -0.60178 -0.57446 -0.53771 -0.51139 -0.48776 -0.48012 -0.46866 -0.45026 -0.44544 -0.44372 -0.42701 -0.40322 -0.38999 -0.38522 -0.35480 -0.35199 -0.34386 -0.28906 -0.28374 -0.27839 -0.27479 -0.25712 -0.24459 -0.24016 -0.23752 -0.16406 -0.11858 -0.08890 -0.08796 -0.03946 0.02184 0.03471 0.03687 0.04209 0.06405 0.07638 0.09744 0.10780 0.11922 0.12515 0.13041 0.13835 0.14649 0.15584 0.16868 0.19021 0.20923 0.22683 0.22786 0.24234 0.25210 0.27505 0.27753 0.28786 0.29925 0.30148 0.31460 0.32148 0.33053 0.35043 0.35205 0.36581 0.36994 0.38436 0.39460 0.41047 0.41684 0.44082 0.45301 0.47249 0.48944 0.51566 0.52467 0.54225 0.56483 0.57826 0.59506 0.62600 0.64728 0.65634 0.66722 0.67738 0.70988 0.72148 0.73620 0.74821 0.76173 0.77561 0.80414 0.84986 0.86220 0.87605 0.88451 0.92571 0.96868 0.99822 1.00813 1.03647 1.05418 1.06828 1.13529 1.19753 1.25944 1.31509 1.34847 1.42245 1.52519 1.64474 1.72584 12.69405 22.23126 22.45393 22.52244 22.52792 22.55615 22.61487 22.67428 22.72476 31.32111 41.42947 41.50681 41.53528 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I O O O N C C C C C C C C H H H H H H 0.120918 -0.168809 -0.197006 -0.193686 0.029636 0.314683 -0.312408 -0.316403 0.386526 -0.361332 -0.354644 0.240898 -0.926387 0.252575 0.292355 0.292220 0.294365 0.303096 0.303403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 I O O O N C C C C C C C C 0.120918 -0.168809 -0.197006 -0.193686 0.029636 0.314683 -0.059833 -0.024048 0.386526 -0.069112 -0.060279 0.240898 -0.319888 0.00000 -6.39512491e-01 -8.33850724e-01 5.63084586e-03 2.29333708e+02 -9.95550077e+00 1.17341993e+02 -2.29429135e-02 -1.24812340e-01 4.69944258e+01 -12.6752 -1.5226 0.0002 0.0004 0.0005 1.7651 22.4331 50.6324 69.2217 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 22.4039 50.6311 69.2178 80.1331 86.1007 139.1458 206.4897 234.2146 285.2580 370.9151 404.8920 430.7316 486.0796 514.9332 547.7745 606.1790 622.9515 665.1153 675.8705 734.8001 743.9284 798.9656 826.8732 861.3176 895.9390 983.3313 992.1548 1005.6707 1015.6537 1089.8207 1111.7814 1123.6583 1174.5064 1183.2755 1215.8338 1248.0450 1299.1522 1370.5658 1402.0724 1403.3877 1411.7850 1473.6345 1585.8531 1601.0418 1620.3105 3031.5517 3105.3559 3158.8810 3164.5011 3185.6463 3188.3438 9.0237 5.4469 4.9627 9.8165 4.8052 18.5258 9.5931 6.2495 9.1046 8.3128 2.8568 3.5233 9.3463 6.4892 2.3967 6.1464 7.1365 4.4251 7.0168 3.6290 8.2990 8.4107 1.6766 1.3284 1.7174 4.3855 1.3676 2.7808 1.3547 3.2752 1.3291 1.1640 1.7774 1.3098 5.7142 2.4175 1.2757 7.0342 1.1688 7.9933 3.8050 2.2987 8.4212 6.6347 8.7397 1.0569 1.1052 1.0894 1.0900 1.0952 1.0966 0.0027 0.0082 0.0140 0.0371 0.0210 0.2113 0.2410 0.2020 0.4365 0.6738 0.2759 0.3851 1.3011 1.0138 0.4237 1.3307 1.6317 1.1534 1.8885 1.1544 2.7061 3.1633 0.6754 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