Gaussian 09 GINC-KIMIK2021 CBGUSER 000234744 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.45069999999993 0 1 AuxInfo=1/0/N:8,10,7,13,6,11,9,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s2s9s10;s4s5;s3s12;s7;s8;s5;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30933.inp" -scrdir="/scratch/" chk=000234744.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000234744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 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 5 5 6 6 7 7 8 8 9 10 10 12 13 13 9 11 13 12 6 12 16 7 8 9 14 10 15 11 11 17 13 18 19 1.7159 1.7115 1.769 1.2131 1.4303 1.4067 1.0259 1.4121 1.408 1.3932 1.0896 1.3937 1.0978 1.3999 1.3991 1.0929 1.5212 1.1101 1.1151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 5 5 7 6 6 9 6 6 10 1 1 7 8 8 11 2 2 9 4 4 5 3 3 3 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 12 16 16 7 8 8 9 14 14 10 15 15 7 11 11 11 17 17 9 10 10 5 13 13 12 18 19 18 19 19 125.4778 115.4383 118.983 116.9174 122.6845 120.3965 118.8035 121.3988 119.7976 119.836 120.4342 119.7297 119.2363 119.7917 120.972 120.0202 120.0737 119.9061 120.1606 119.8677 119.9717 123.5488 121.3743 115.0263 111.6796 109.2824 108.6016 111.1023 109.0441 106.987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 16 16 6 6 16 16 5 5 8 8 5 5 7 7 6 6 14 14 6 6 15 15 1 1 7 7 8 8 17 17 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 8 7 8 4 13 4 13 9 14 9 14 10 15 10 15 1 11 1 11 11 17 11 17 2 10 2 10 2 9 2 9 3 18 19 3 18 19 177.8909 -2.5809 1.5981 -178.8737 2.5278 179.9674 178.7006 -3.8598 179.3896 -0.7031 -0.15 179.7572 -179.4146 0.7047 0.0978 -179.7829 -179.931 0.0806 0.1602 -179.8282 0.0259 -179.9656 179.9075 -0.084 0.0245 -179.9469 -179.9872 0.0414 179.9331 -0.0955 -0.0754 179.8961 -135.0354 102.6668 -15.0111 47.4638 -74.834 167.4882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5253 NPrTT= 25488 LenC2= 4519 LenP2D= 14689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.36D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.01257 0.01438 0.01749 0.01818 0.01978 0.02048 0.02070 0.02096 0.02113 0.02120 0.02137 0.02142 0.03479 0.06820 0.06865 0.13919 0.15503 0.15980 0.16006 0.16023 0.16128 0.18587 0.20096 0.23037 0.23436 0.23706 0.24596 0.24749 0.25074 0.25262 0.26214 0.28302 0.32141 0.32588 0.33504 0.34285 0.34468 0.34820 0.35677 0.40988 0.41325 0.42392 0.43462 0.44246 0.45658 0.45889 0.47835 0.48622 0.55838 0.94383 RFO step: Lambda=-4.16410911D-07. 1 2 3 0.00125444 0.00000125 0.00000000 0.00000129 0.00000045 0.00000045 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 3.41991 3.41716 3.58809 2.39692 2.68846 2.60571 1.94170 2.68112 2.68446 2.65696 2.06984 2.66170 2.06135 2.66742 2.66484 2.06714 2.89606 2.07804 2.07809 2.23257 2.04075 2.00986 2.04404 2.14782 2.09133 2.09537 2.10951 2.07830 2.08163 2.09347 2.10809 2.06355 2.11812 2.10152 2.11316 2.09245 2.07758 2.12059 2.07923 2.08336 2.20240 2.03430 2.04648 2.01601 1.84972 1.84967 1.91142 1.91132 1.92356 -3.13718 0.00589 0.00611 -3.13400 0.00105 -3.13984 3.14097 0.00008 -3.13899 0.00223 0.00118 -3.14080 3.13891 -0.00255 -0.00116 3.14056 3.14148 -0.00011 0.00026 -3.14133 0.00009 -3.14120 3.14156 0.00026 -0.00155 3.14064 3.14005 -0.00095 -3.14005 0.00096 0.00125 -3.14093 3.13819 1.05211 -1.05907 -0.00404 -2.09012 2.08189 0.00014 0.00015 -0.00015 -0.00022 0.00000 0.00002 0.00000 0.00007 -0.00004 -0.00001 -0.00003 0.00001 0.00003 -0.00015 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00005 0.00003 0.00002 0.00003 -0.00003 0.00000 -0.00007 0.00002 0.00005 0.00004 -0.00004 0.00000 -0.00005 0.00000 0.00005 -0.00007 0.00001 0.00006 -0.00001 -0.00004 0.00005 -0.00008 -0.00006 0.00014 0.00007 0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00044 0.00046 -0.00013 0.00000 -0.00009 0.00010 0.00007 0.00003 0.00005 -0.00010 -0.00006 -0.00002 0.00000 -0.00014 -0.00010 -0.00003 -0.00018 -0.00001 -0.00005 -0.00011 0.00004 0.00006 0.00006 -0.00004 -0.00002 -0.00013 0.00003 0.00010 0.00010 -0.00009 -0.00001 -0.00017 0.00005 0.00012 -0.00017 0.00006 0.00010 0.00002 -0.00012 0.00009 -0.00006 0.00001 0.00004 -0.00016 0.00010 0.00015 -0.00005 -0.00027 0.00027 -0.00059 -0.00068 0.00019 0.00010 -0.00007 -0.00052 -0.00084 -0.00129 -0.00013 -0.00009 -0.00005 -0.00001 0.00013 0.00029 0.00003 0.00019 0.00004 0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00015 -0.00018 -0.00005 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00003 -0.00002 0.00085 0.00087 0.00074 0.00125 0.00127 0.00114 0.00034 0.00035 -0.00080 -0.00025 0.00008 0.00008 -0.00007 0.00020 -0.00008 0.00002 -0.00006 0.00005 0.00006 -0.00033 0.00007 -0.00007 0.00008 0.00000 0.00006 0.00006 0.00000 -0.00005 -0.00001 0.00002 -0.00001 -0.00020 0.00001 0.00020 0.00016 -0.00019 0.00003 -0.00014 -0.00003 0.00017 -0.00024 -0.00002 0.00026 -0.00006 -0.00007 0.00012 -0.00025 -0.00012 0.00036 0.00035 0.00024 0.00011 -0.00026 -0.00011 -0.00034 -0.00007 -0.00026 -0.00046 -0.00066 0.00092 0.00128 0.00131 0.00167 -0.00025 -0.00026 -0.00006 -0.00007 0.00028 0.00052 0.00008 0.00032 -0.00005 0.00001 -0.00004 0.00001 -0.00004 -0.00005 -0.00028 -0.00029 0.00012 0.00009 0.00006 0.00003 -0.00005 -0.00001 -0.00004 -0.00001 0.00193 0.00157 0.00222 0.00160 0.00124 0.00189 0.00078 0.00081 -0.00093 -0.00025 -0.00001 0.00018 0.00000 0.00023 -0.00003 -0.00008 -0.00013 0.00003 0.00007 -0.00046 -0.00003 -0.00010 -0.00009 -0.00001 0.00001 -0.00005 0.00004 0.00001 0.00005 -0.00002 -0.00003 -0.00034 0.00004 0.00030 0.00027 -0.00028 0.00001 -0.00030 0.00001 0.00029 -0.00041 0.00005 0.00036 -0.00004 -0.00018 0.00022 -0.00030 -0.00011 0.00041 0.00019 0.00034 0.00026 -0.00031 -0.00038 -0.00007 -0.00066 -0.00095 -0.00027 -0.00056 0.00085 0.00076 0.00047 0.00038 -0.00038 -0.00035 -0.00011 -0.00007 0.00040 0.00080 0.00011 0.00051 -0.00001 0.00002 -0.00004 -0.00001 -0.00004 -0.00006 -0.00044 -0.00046 0.00007 0.00009 0.00004 0.00005 -0.00003 -0.00005 -0.00001 -0.00002 0.00278 0.00244 0.00296 0.00286 0.00252 0.00304 3.42069 3.41796 3.58716 2.39667 2.68844 2.60589 1.94170 2.68135 2.68443 2.65688 2.06971 2.66173 2.06141 2.66695 2.66481 2.06704 2.89597 2.07803 2.07810 2.23252 2.04079 2.00987 2.04409 2.14780 2.09130 2.09504 2.10955 2.07860 2.08190 2.09319 2.10810 2.06325 2.11813 2.10181 2.11275 2.09249 2.07794 2.12056 2.07905 2.08358 2.20210 2.03420 2.04689 2.01620 1.85006 1.84993 1.91111 1.91093 1.92349 -3.13785 0.00494 0.00583 -3.13456 0.00190 -3.13907 3.14143 0.00046 -3.13937 0.00188 0.00107 -3.14087 3.13932 -0.00175 -0.00105 3.14107 3.14147 -0.00009 0.00022 -3.14134 0.00006 -3.14126 3.14112 -0.00020 -0.00148 3.14072 3.14008 -0.00090 -3.14008 0.00092 0.00124 -3.14095 3.14097 1.05455 -1.05611 -0.00119 -2.08760 2.08492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000050 0.006519 0.001254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.156787e-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 5 5 6 6 7 7 8 8 9 10 10 12 13 13 9 11 13 12 6 12 16 7 8 9 14 10 15 11 11 17 13 18 19 1.8097 1.8083 1.8987 1.2684 1.4227 1.3789 1.0275 1.4188 1.4206 1.406 1.0953 1.4085 1.0908 1.4115 1.4102 1.0939 1.5325 1.0997 1.0997 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 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 6 6 12 5 5 7 6 6 9 6 6 10 1 1 7 8 8 11 2 2 9 4 4 5 3 3 3 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 12 16 16 7 8 8 9 14 14 10 15 15 7 11 11 11 17 17 9 10 10 5 13 13 12 18 19 18 19 19 127.9167 116.9266 115.1567 117.1146 123.0609 119.8244 120.056 120.8663 119.0777 119.2685 119.947 120.7845 118.2327 121.3591 120.4083 121.075 119.8884 119.0365 121.5009 119.1314 119.3677 126.1882 116.557 117.2548 115.5087 105.9811 105.978 109.5165 109.5103 110.2116 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 12 12 16 16 6 6 16 16 5 5 8 8 5 5 7 7 6 6 14 14 6 6 15 15 1 1 7 7 8 8 17 17 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 7 8 7 8 4 13 4 13 9 14 9 14 10 15 10 15 1 11 1 11 11 17 11 17 2 10 2 10 2 9 2 9 3 18 19 3 18 -179.7474 0.3373 0.35 -179.5653 0.0601 -179.8993 179.9642 0.0047 -179.8506 0.1275 0.0675 -179.9543 179.8464 -0.1462 -0.0667 179.9407 179.9937 -0.0065 0.0152 -179.985 0.0054 -179.9774 179.9979 0.0151 -0.0889 179.9453 179.9113 -0.0545 -179.9115 0.0552 0.0715 -179.9618 179.805 60.2815 -60.6801 -0.2316 -119.7551 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.45069999999993 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-0.04097 0.01661 0.01759 0.01004 0.03412 -0.00010 -0.00456 -0.02588 -0.00053 0.01331 -0.01004 -0.09401 0.03359 0.01736 0.03054 -0.00415 0.00077 0.10558 -0.06258 -0.04999 0.00664 -0.05144 -0.03131 0.02938 0.02058 0.08301 0.01922 -0.01271 0.03569 -0.02067 0.04695 -0.07108 0.08615 0.12305 0.03653 -0.06851 0.22394 0.32219 -0.27837 0.03868 0.01206 -0.17108 -0.00675 -0.72538 0.66441 -0.15194 0.51425 0.04506 -0.82270 -0.21449 -0.04375 -0.04696 0.04384 0.03106 0.00063 0.00184 -0.00866 0.00324 0.00353 -0.00002 0.00159 -0.00037 0.00084 0.01572 0.00791 0.00050 0.00879 0.00901 0.00071 0.00003 0.00379 -0.00043 0.00325 -0.00109 0.00079 0.00258 0.00330 0.00152 0.00008 -0.00001 0.00000 0.00001 0.00039 -0.00024 0.00020 -0.00001 0.00359 0.00007 -0.00011 0.00048 0.00017 -0.00006 -0.00031 0.00010 0.00031 -0.00026 0.00000 0.00003 0.00073 -0.00134 0.00002 -0.00001 0.00002 0.00004 -0.01428 0.00383 0.00216 -0.01741 0.00149 0.00185 0.00288 -0.00621 0.01019 -0.01560 0.01248 -0.02534 -0.00804 0.02720 -0.01419 0.02106 0.01778 0.05780 -0.09379 -0.01605 0.00575 0.06995 0.01910 -0.01073 0.01254 0.01685 0.00256 0.03877 -0.01783 -0.16131 -0.04616 0.01035 0.00940 -0.01910 -0.04719 -0.09793 0.00984 -0.02289 0.03312 -0.03248 0.52510 0.05420 -0.90037 -0.44680 0.11876 -1.27537 0.98761 0.37090 0.48524 -0.33922 0.62866 -0.03468 0.08267 0.15623 0.24132 -0.12188 -0.12867 -0.98806 -0.54511 -0.81165 0.23732 0.02770 -0.29247 0.35396 0.22053 0.16157 0.42229 -0.08857 0.00360 -0.08450 0.30297 0.51338 -0.17810 -0.41737 0.33976 0.09150 0.05393 -0.26540 0.20233 0.48353 -0.02670 0.13293 -0.20815 0.09631 0.24566 -0.03287 0.08326 0.69226 0.07171 -0.40225 0.24194 -0.14135 0.01619 0.10949 0.22874 -1.32837 -0.34425 0.59218 -0.78839 -0.81769 0.84697 -0.06291 0.11977 0.38645 -0.25040 1.39342 -1.41581 0.55886 -1.08693 0.09330 0.49277 0.31207 0.06701 0.06371 0.07871 -0.25964 -0.00185 -0.00932 0.13613 0.00645 0.04925 0.00016 -0.02397 -0.00504 -0.00229 0.01639 -0.02345 -0.01095 -0.02767 -0.07572 -0.00337 -0.01746 -0.13853 0.00817 -0.01326 -0.00328 0.01496 -0.03411 0.00392 -0.00480 -0.00227 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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1S|2S|19 H 1S|2S 0.74382 1.22404 0.97449 1.00965 1.09063 0.91895 1.79358 1.79360 1.80172 0.22741 0.22758 0.22750 0.81413 0.81302 0.90945 0.72644 0.72818 0.94231 0.74382 1.22404 0.97443 1.00970 1.09020 0.91708 1.78452 1.80221 1.80226 0.22814 0.22686 0.22748 0.69916 0.92271 0.91615 0.54207 0.89493 0.95266 0.74382 1.22405 0.97374 1.01209 1.08400 0.92087 1.80279 1.79442 1.79143 0.22749 0.22784 0.22804 0.92153 0.81936 0.78225 0.97738 0.76867 0.69248 1.13243 0.85924 0.97226 0.84059 1.32744 1.07046 1.01739 0.42871 0.19339 0.36603 1.15914 0.83113 0.82186 0.75491 0.96161 0.99233 1.16144 0.12589 0.18411 0.47428 1.17438 0.81410 0.76728 0.28547 0.81704 0.94442 0.81753 -0.10545 -0.24936 0.18667 1.17428 0.81407 0.74471 0.53767 0.90056 0.93482 0.81669 0.10649 0.19103 0.23842 1.17432 0.81409 0.75109 0.54591 0.94651 0.91893 0.77673 0.07397 0.10797 0.23029 1.17432 0.81392 0.74728 0.60938 0.88870 0.87211 0.85299 -0.01209 -0.11145 0.23419 1.17436 0.81403 0.75324 0.52272 0.91615 0.93941 0.77014 -0.04514 0.12835 0.21807 1.17430 0.81394 0.74518 0.62270 0.82155 0.93109 0.86790 -0.01001 -0.04590 0.24221 1.17448 0.81416 0.79271 0.20478 0.88541 0.86897 0.75696 0.02278 0.03543 0.15466 1.17429 0.81405 0.72443 0.85737 0.93175 0.87752 0.85771 0.19303 0.18862 0.14108 0.51315 0.22970 0.50054 0.18488 0.48985 0.19070 0.51154 0.23016 0.50242 0.21255 0.49827 0.19997 -2.1998 -1.6376 -1.1506 2.9740 -100.4426 -93.4623 -97.2338 5.5014 3.9826 2.0137 -3.3964 3.5839 -0.1875 5.5014 3.9826 2.0137 -121.2342 77.3498 -32.1633 -9.7225 29.2600 -33.6370 -29.3749 23.6434 -10.8198 -10.3008 -5173.0154 -999.7472 -214.9108 -241.7871 36.3879 -185.1102 102.2143 -50.6553 110.2406 -1092.6847 -901.6471 -211.4554 70.5633 -20.6731 -61.7477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.45069999999993 AuxInfo=1/0/N:8,10,7,13,6,11,9,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s2s9s10;s4s5;s3s12;s7;s8;s5;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.298176 0.000000 7.347370 8.934145 0.000000 7.099127 7.025059 4.077124 0.000000 5.182880 6.060573 3.021327 2.361244 0.000000 4.099168 4.639069 4.385548 3.003668 1.422670 0.000000 2.767554 4.123051 4.914735 4.398868 2.424226 1.418788 0.000000 4.638882 4.106897 5.505702 2.919780 2.499397 1.420556 2.456766 0.000000 1.809739 2.815971 6.320722 5.390496 3.721179 2.447038 1.406001 2.829526 0.000000 4.119256 2.782304 6.785468 4.277822 3.766466 2.440973 2.814809 1.408512 2.435850 0.000000 2.815372 1.808281 7.143207 5.350367 4.252307 2.831076 2.445063 2.454168 1.411535 1.410175 0.000000 6.513417 7.025843 2.908625 1.268397 1.378884 2.517200 3.745998 3.046712 4.953726 4.450416 5.246350 0.000000 7.603633 8.471649 1.898734 2.386551 2.487051 3.860788 4.881964 4.567407 6.207174 5.963677 6.672313 1.532530 0.000000 2.866143 4.977777 4.481396 4.919082 2.649287 2.192533 1.095312 3.455623 2.161809 3.910001 3.430193 4.026240 4.871944 0.000000 5.729618 4.960711 5.552782 2.207311 2.752320 2.180584 3.444988 1.090819 3.920340 2.178650 3.444126 2.767136 4.277347 4.359345 0.000000 5.140618 6.559731 2.377432 3.224002 1.027503 2.098498 2.558233 3.395462 3.960976 4.539340 4.775636 2.040009 2.554345 2.333341 3.765316 0.000000 4.979072 2.889403 7.676659 4.719222 4.663916 3.434841 3.908638 2.171643 3.422780 1.093883 2.163930 5.140016 6.672511 5.003767 2.511926 5.513959 0.000000 8.266635 9.032097 2.442158 2.698445 3.200894 4.501951 5.556951 5.089714 6.850396 6.479316 7.253549 2.164232 1.099653 5.572288 4.695104 3.310888 7.121031 0.000000 8.263728 9.025923 2.442129 2.700998 3.197997 4.498637 5.554406 5.084932 6.846710 6.473857 7.248449 2.164169 1.099676 5.571283 4.690164 3.306328 7.114943 1.803912 0.000000 1.0894217 0.2226773 0.1851093 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= 157 157 157 157 157 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 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= 5253 NPrTT= 25488 LenC2= 4493 LenP2D= 14531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.05D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 158 158 158 158 158 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1817.53339741479 -1817.37725225091 0.156145163882 -1817.67200720296 -0.294754952049 -1817.62925475568 0.042752447277 -1817.75915961615 -0.129904860466 -1817.78058994212 -0.021430325976 -1817.78195896986 -0.001369027736 -1817.78218053932 -0.000221569456 -1817.78218665485 -0.000006115533 -1817.78218813269 -0.000001477839 -1817.78239196715 -0.000203834464 -1817.78239225850 -0.000000291343 -1817.78239215370 0.000000104799 -1817.78239229393 -0.000000140233 -1817.78239229825 -0.000000004323 -1817.78239229852 -0.000000000266 -1817.78239229858 -0.000000000065 -1817.78239229860 -0.000000000013 -1817.78239230 18 1.812681214482e+03 -6.328804705133e+03 1.684052703972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502487. IVT= 103248 IEndB= 103248 NGot= 939524096 MDV= 843350258 LenX= 843350258 LenY= 843322261 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.65450001e-01 -6.44288449e-01 -4.52671978e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.030975577 -0.035606127 0.008223261 0.046915496 0.017183134 0.002512437 -0.007446964 -0.033580497 0.031871940 -0.002070574 0.072637000 -0.010356624 0.001195613 0.004478360 -0.000457286 -0.014367740 -0.009754350 -0.001057431 -0.006294486 0.003368891 -0.001198188 -0.011213271 0.014651915 -0.003122168 -0.020636736 0.015781900 -0.004335392 0.001696949 0.003230840 -0.000060490 -0.028073029 -0.002476369 -0.002577834 0.009314712 -0.067344195 0.006121702 -0.012328997 0.026660876 -0.031813357 -0.000922618 -0.003511070 0.000344724 0.003761866 -0.005258012 0.000988532 -0.003666870 0.002931823 0.000777164 0.000770452 0.000237588 0.000029253 0.002465475 0.000509726 0.003789042 0.009925147 -0.004141433 0.000320716 0.072637000 0.019362311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1817.80513417219 -1817.80517344245 -0.000039270255 -1817.80517106343 0.000002379023 -1817.80517392604 -0.000002862611 -1817.80532555553 -0.000151629489 -1817.80532576608 -0.000000210555 -1817.80532558582 0.000000180257 -1817.80532585770 -0.000000271875 -1817.80532589204 -0.000000034341 -1817.80532589237 -0.000000000329 -1817.80532589246 -0.000000000086 -1817.80532589251 -0.000000000051 -1817.80532589250 0.000000000005 -1817.80532589 13 1.811854840003e+03 -6.284228257587e+03 1.662146038513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502487. IVT= 103248 IEndB= 103248 NGot= 939524096 MDV= 843350258 LenX= 843350258 LenY= 843322261 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 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 V V V V V V V -100.723865 -100.721497 -100.718282 -18.773350 -14.074734 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0.621928 0.648791 0.657710 0.674012 0.675515 0.683441 0.706664 0.729386 0.730568 0.760980 0.780730 0.807472 0.825440 0.854502 0.883042 0.893019 0.920892 0.943023 0.949774 0.981544 1.020961 1.026396 1.050207 1.071752 1.105710 1.163524 1.210368 1.262280 1.295270 1.371012 1.423309 1.655633 5.842022 5.844714 5.865837 5.878841 5.883133 5.886317 5.903104 5.906811 5.944053 8.670061 8.736196 8.894038 22.234237 22.369725 22.499783 22.540587 22.550235 22.606680 22.660636 22.746992 31.466183 41.512701 217.549199 217.631983 217.807329 137.017084 137.016856 137.016870 29.117391 22.044324 15.957941 15.955977 15.956191 15.956974 15.955991 15.953742 15.954690 15.954379 21.398461 21.398228 21.398260 20.480249 20.478665 20.478729 20.496539 20.498444 20.497831 20.498136 20.497835 20.498152 2.447167 2.116606 1.985193 2.448239 2.751969 2.240259 2.011286 2.151532 2.112311 1.747994 1.591004 1.740804 1.471754 1.649335 1.068195 1.856997 1.516612 1.575228 1.682473 1.858998 1.178326 2.302061 1.382336 1.965221 1.550149 1.740271 1.952370 2.342722 2.291209 2.227265 2.028080 2.540239 1.662185 2.443487 1.819605 1.845125 1.502588 2.600451 2.654145 2.029275 2.983272 1.532806 1.364659 1.871968 1.410136 1.505731 1.359085 1.632419 1.487615 1.861833 1.585742 1.303744 1.466615 1.226942 1.759655 1.225215 1.363686 1.527453 1.299829 1.546110 1.803063 1.377893 1.858725 1.922549 2.287223 1.466828 1.921817 1.800646 2.131125 1.526267 2.628909 2.128192 1.499618 2.401941 2.444090 1.557583 3.011488 2.782581 2.835503 2.182063 2.861671 2.998672 2.539228 2.838584 2.892272 2.784693 3.170194 2.594332 3.181468 2.769739 3.206553 2.738309 3.138940 2.668331 2.723980 2.929033 3.063702 2.803333 2.902126 2.982482 2.962618 2.751962 2.944827 3.074088 3.092752 3.024279 2.590678 3.590725 2.768125 3.720627 2.942275 2.758453 2.989254 3.551905 3.457574 5.035826 16.525715 16.519319 16.518604 16.515053 16.570295 16.569115 16.529467 16.574959 16.511979 34.782456 34.833715 34.910693 57.408093 57.408606 57.407845 57.399025 57.391664 57.393272 57.397269 57.383373 80.072344 105.845910 561.766962 561.854390 562.045761 1.811854840003D+03 PT1056.900S 2017-12-18T08:04:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O N C C C C C C C C H H H H H H 0.033499 0.041607 0.007749 -0.207949 -0.466705 0.547912 -0.458730 -0.339806 -0.069350 -0.191340 -0.162956 0.289661 -0.759862 0.257146 0.314585 0.319457 0.258299 0.285029 0.301755 0.00000 -10.04314 -9.99384 -9.98980 -9.98824 -9.98778 -9.94591 -9.94085 -9.93126 -9.20246 -9.20043 -9.19719 -7.02801 -7.02660 -7.02334 -7.01520 -7.01400 -7.01235 -7.01176 -7.00912 -7.00854 -0.98698 -0.89889 -0.84358 -0.80235 -0.79089 -0.77502 -0.70847 -0.69360 -0.66613 -0.60275 -0.59295 -0.53939 -0.52065 -0.46890 -0.45756 -0.45456 -0.44589 -0.42169 -0.40821 -0.39957 -0.39922 -0.37875 -0.37166 -0.36674 -0.34989 -0.32273 -0.31053 -0.30043 -0.29264 -0.28621 -0.27451 -0.27406 -0.24550 -0.23936 -0.22054 -0.08307 -0.06943 -0.06262 -0.05400 -0.03075 0.00516 0.04973 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74384 1.22400 0.97484 1.00989 1.09320 0.92265 1.79410 1.79199 1.80121 0.22777 0.22809 0.22778 0.81556 0.78750 0.90004 0.77876 0.74272 0.94363 0.74384 1.22401 0.97480 1.00995 1.09288 0.92145 1.78295 1.80179 1.80258 0.22877 0.22721 0.22768 0.67239 0.91343 0.91749 0.57753 0.91538 0.96797 0.74384 1.22402 0.97428 1.01168 1.08550 0.92608 1.80188 1.78311 1.80218 0.22768 0.22923 0.22783 0.90796 0.66910 0.91115 0.97900 0.60028 0.96337 1.13254 0.85916 0.97598 0.86659 1.30037 1.02875 1.04079 0.43959 0.22349 0.37629 1.15913 0.83112 0.82503 0.73691 0.96871 1.01913 1.13827 0.11614 0.20084 0.44889 1.17438 0.81413 0.76665 0.29546 0.81404 0.93626 0.82378 -0.10834 -0.22560 0.17201 1.17431 0.81407 0.74579 0.55185 0.89374 0.93050 0.81419 0.09226 0.19426 0.23523 1.17434 0.81410 0.75275 0.55151 0.93630 0.91081 0.78039 0.08445 0.11806 0.22659 1.17445 0.81395 0.74292 0.65754 0.86933 0.84215 0.83678 -0.01700 -0.10929 0.21993 1.17439 0.81406 0.75483 0.53120 0.90778 0.93242 0.77290 -0.05331 0.13019 0.21466 1.17443 0.81398 0.74075 0.67284 0.78354 0.91301 0.85644 -0.00534 -0.05888 0.22847 1.17452 0.81421 0.79301 0.22168 0.88107 0.85515 0.75290 0.06817 0.03366 0.15048 1.17447 0.81400 0.73525 0.83868 0.93072 0.68894 0.97719 0.18230 0.06854 0.25838 0.50961 0.23009 0.50371 0.18149 0.48318 0.18891 0.50984 0.22992 0.50353 0.19488 0.50354 0.19500 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O N C C C C C C C C H H H H H H -0.007581 -0.002108 -0.068170 -0.243553 -0.444164 0.537227 -0.446207 -0.349296 -0.030774 -0.179117 -0.119243 0.255153 -0.668466 0.260300 0.314804 0.327904 0.260236 0.301596 0.301460 0.00000 -9.38431952e-01 -3.18292337e-01 -2.17377824e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3853 -0.8090 -0.0553 2.5193 -100.9896 -97.0892 -97.4992 3.7759 -1.1851 0.5058 -2.4636 1.4368 1.0268 3.7759 -1.1851 0.5058 -145.0959 105.5357 -10.6730 -1.2494 44.2391 -10.1780 -34.4428 32.2608 -0.6771 -7.7187 -5160.3749 -1226.1838 -204.8806 -333.8045 -193.4543 -281.6271 84.0828 -207.4690 105.6441 -1177.5189 -896.8679 -251.3641 54.6139 -86.9937 -92.2403 0 -1817.8053259 3.979E-9 9.447E-5 -1.8316612,1.0682619,0.7633993,2.8073223,-0.8810996,0.3760636 C01 [X(C8H6Cl3N1O1)] -0.938432 -0.3182923 -0.0217378 @ 0.000082444 -0.000108920 0.000038354 0.000140814 0.000051783 0.000011580 -0.000023641 0.000143954 -0.000029510 0.000008844 -0.000207887 0.000064039 0.000054952 0.000025825 -0.000017333 -0.000042887 0.000120450 -0.000001717 0.000072457 -0.000177269 0.000057129 0.000042266 -0.000097702 0.000005873 -0.000068799 0.000326836 -0.000090197 0.000070531 0.000130087 -0.000016480 -0.000233285 -0.000248672 0.000042368 -0.000056373 0.000139945 -0.000068864 0.000019864 -0.000169556 0.000033354 -0.000006803 0.000036545 -0.000010231 -0.000037103 0.000009716 0.000017135 0.000002066 -0.000006021 -0.000027905 -0.000028893 -0.000019806 0.000006091 0.000013750 0.000030698 -0.000002654 -0.000010203 0.000019995 -0.000011032 232.45069999999993 AuxInfo=1/0/N:8,10,7,13,6,11,9,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s2s9s10;s4s5;s3s12;s7;s8;s5;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000234744 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.45069999999993 0 1 AuxInfo=1/0/N:8,10,7,13,6,11,9,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s2s9s10;s4s5;s3s12;s7;s8;s5;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31504.inp" -scrdir="/scratch/" chk=000234744-Freq.chk nprocshared=4 mem=7GB #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 000234744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 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| 0.000306 0.000101 0.017080 0.004254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.514078e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.4220735640 166 372 166 60 60 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 0 232.45069999999993 AuxInfo=1/0/N:8,10,7,13,6,11,9,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s2s9s10;s4s5;s3s12;s7;s8;s5;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.298176 0.000000 7.347371 8.934145 0.000000 7.099127 7.025059 4.077123 0.000000 5.182880 6.060573 3.021327 2.361244 0.000000 4.099168 4.639068 4.385549 3.003668 1.422670 0.000000 2.767554 4.123051 4.914735 4.398868 2.424226 1.418788 0.000000 4.638881 4.106897 5.505703 2.919780 2.499396 1.420555 2.456766 0.000000 1.809738 2.815970 6.320722 5.390496 3.721179 2.447037 1.406001 2.829527 0.000000 4.119256 2.782304 6.785469 4.277822 3.766466 2.440973 2.814809 1.408512 2.435851 0.000000 2.815372 1.808281 7.143208 5.350367 4.252307 2.831076 2.445063 2.454168 1.411536 1.410175 0.000000 6.513417 7.025843 2.908625 1.268396 1.378884 2.517200 3.745999 3.046712 4.953726 4.450417 5.246350 0.000000 7.603633 8.471649 1.898733 2.386551 2.487052 3.860789 4.881965 4.567407 6.207175 5.963678 6.672313 1.532530 0.000000 2.866143 4.977777 4.481397 4.919081 2.649288 2.192533 1.095312 3.455623 2.161809 3.910002 3.430193 4.026241 4.871944 0.000000 5.729618 4.960710 5.552783 2.207312 2.752321 2.180585 3.444988 1.090819 3.920341 2.178650 3.444125 2.767137 4.277349 4.359346 0.000000 5.140619 6.559731 2.377432 3.224002 1.027503 2.098499 2.558233 3.395462 3.960977 4.539340 4.775636 2.040010 2.554345 2.333342 3.765316 0.000000 4.979072 2.889402 7.676659 4.719222 4.663917 3.434841 3.908638 2.171643 3.422780 1.093882 2.163930 5.140016 6.672512 5.003768 2.511926 5.513959 0.000000 8.266636 9.032097 2.442159 2.698445 3.200895 4.501952 5.556952 5.089714 6.850397 6.479316 7.253549 2.164232 1.099654 5.572288 4.695105 3.310888 7.121032 0.000000 8.263728 9.025923 2.442129 2.700998 3.197997 4.498637 5.554406 5.084932 6.846710 6.473857 7.248449 2.164169 1.099676 5.571284 4.690165 3.306328 7.114943 1.803912 0.000000 C8H6Cl3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.45069999999993 AuxInfo=1/0/N:8,10,7,13,6,11,9,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s2s9s10;s4s5;s3s12;s7;s8;s5;s10;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 1.0894218 0.2226773 0.1851092 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= 5253 NPrTT= 25488 LenC2= 4493 LenP2D= 14531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.05D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 158 158 158 158 158 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1817.56451734093 -1817.13876356398 0.425753776953 -1817.65203600359 -0.513272439612 -1817.74617853273 -0.094142529138 -1817.79012237241 -0.043943839685 -1817.80271947976 -0.012597107351 -1817.80495625687 -0.002236777112 -1817.80511115022 -0.000154893343 -1817.80513129032 -0.000020140098 -1817.80513833523 -0.000007044914 -1817.80529852907 -0.000160193841 -1817.80529740566 0.000001123411 -1817.80529892072 -0.000001515059 -1817.80529886910 0.000000051624 -1817.80529900332 -0.000000134225 -1817.80529900615 -0.000000002832 -1817.80529900625 -0.000000000098 -1817.80529900628 -0.000000000029 -1817.80529900627 0.000000000015 -1817.80529901 19 1.811855025983e+03 -6.284228854150e+03 1.662146455597e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502755. IVT= 103516 IEndB= 103516 NGot= 939524096 MDV= 843349990 LenX= 843349990 LenY= 843321993 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= 13861 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98405193. 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= 13861 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= 1.06D-14 1.67D-09 XBig12= 4.01D+02 1.48D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.06D-14 1.67D-09 XBig12= 1.04D+02 2.61D+00. 57 vectors produced by pass 2 Test12= 1.06D-14 1.67D-09 XBig12= 7.84D-01 1.56D-01. 57 vectors produced by pass 3 Test12= 1.06D-14 1.67D-09 XBig12= 1.46D-03 5.46D-03. 51 vectors produced by pass 4 Test12= 1.06D-14 1.67D-09 XBig12= 4.03D-07 6.84D-05. 14 vectors produced by pass 5 Test12= 1.06D-14 1.67D-09 XBig12= 6.51D-11 1.09D-06. 2 vectors produced by pass 6 Test12= 1.06D-14 1.67D-09 XBig12= 8.02D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 295 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.399 -6.678 137.374 -0.067 -0.001 49.940 336.469 -23.136 303.994 -0.217 0.103 71.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT704S 2017-12-18T08:07:21.000+01:00 -100.72387 -100.72149 -100.71828 -18.77334 -14.07473 -10.04313 -9.99383 -9.98979 -9.98824 -9.98778 -9.94590 -9.94084 -9.93125 -9.20246 -9.20042 -9.19719 -7.02801 -7.02659 -7.02334 -7.01520 -7.01400 -7.01233 -7.01175 -7.00912 -7.00853 -0.98697 -0.89888 -0.84358 -0.80235 -0.79088 -0.77502 -0.70846 -0.69360 -0.66613 -0.60275 -0.59295 -0.53939 -0.52065 -0.46890 -0.45756 -0.45455 -0.44589 -0.42169 -0.40821 -0.39957 -0.39922 -0.37875 -0.37166 -0.36674 -0.34989 -0.32273 -0.31053 -0.30043 -0.29265 -0.28621 -0.27451 -0.27405 -0.24550 -0.23936 -0.22054 -0.08307 -0.06943 -0.06261 -0.05400 -0.03075 0.00516 0.04973 0.07114 0.07444 0.10486 0.11804 0.13253 0.14708 0.15903 0.16082 0.16763 0.18904 0.21775 0.23192 0.24205 0.24943 0.25697 0.26415 0.28531 0.28981 0.30785 0.30955 0.32509 0.32616 0.34495 0.34771 0.35624 0.36550 0.37746 0.38949 0.39117 0.40025 0.42109 0.44040 0.46345 0.47676 0.48082 0.50381 0.51209 0.54980 0.56700 0.58515 0.59858 0.61137 0.62193 0.64877 0.65771 0.67399 0.67552 0.68344 0.70667 0.72945 0.73058 0.76099 0.78073 0.80747 0.82546 0.85450 0.88307 0.89302 0.92090 0.94299 0.94978 0.98155 1.02095 1.02644 1.05019 1.07172 1.10570 1.16353 1.21035 1.26227 1.29525 1.37103 1.42332 1.65565 5.84199 5.84466 5.86584 5.87880 5.88313 5.88634 5.90313 5.90681 5.94403 8.67006 8.73619 8.89404 22.23424 22.36973 22.49979 22.54059 22.55024 22.60668 22.66064 22.74700 31.46619 41.51271 217.54920 217.63199 217.80733 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 Cl Cl O N C C C C C C C C H H H H H H -0.007551 -0.002086 -0.068157 -0.243617 -0.444311 0.537392 -0.446211 -0.349373 -0.030803 -0.179085 -0.119290 0.255342 -0.668523 0.260299 0.314765 0.327919 0.260222 0.301600 0.301467 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 Cl Cl O N C C C C C C C C -0.007551 -0.002086 -0.068157 -0.243617 -0.116392 0.537392 -0.185912 -0.034607 -0.030803 0.081137 -0.119290 0.255342 -0.065455 0.00000 9.73714345e-01 1.84986143e-01 7.11137094e-03 2.02398909e+02 -6.67762779e+00 1.37373702e+02 -6.74078979e-02 -7.39634688e-04 4.99402470e+01 -6.3827 -2.5883 -2.2891 -0.0037 -0.0026 -0.0024 30.3354 58.1752 76.4200 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 30.2483 58.1748 76.4158 83.2519 130.5276 167.5510 182.6390 199.6166 246.8590 327.3661 334.1875 386.2037 423.0413 439.5337 441.5026 547.4763 549.6296 589.1154 656.1511 682.9161 695.6610 727.2981 737.4880 836.2961 866.1491 871.9646 905.8994 958.4309 976.3216 999.0535 1122.3176 1147.1646 1150.5979 1210.5372 1240.8452 1258.2547 1287.8240 1360.8399 1393.1297 1419.3963 1467.1700 1525.3139 1586.2166 1603.0494 1609.8652 3070.8009 3148.6317 3152.9324 3166.1227 3200.8956 3453.8193 10.8378 6.7944 3.5001 16.1199 5.0682 16.4109 23.9917 6.0516 13.1003 12.1251 5.5206 13.0269 8.0440 3.0918 7.3342 6.8919 3.6590 4.0057 7.1849 6.6311 3.1250 7.1487 1.1789 1.3259 6.0345 1.6208 1.7241 6.8228 1.3208 5.1702 2.2080 1.3306 1.1118 4.1440 1.4020 1.1912 2.1102 4.4528 4.8568 1.0938 2.9109 2.6351 4.3134 5.9971 6.2658 1.0565 1.0926 1.1094 1.0912 1.0955 1.0766 0.0058 0.0135 0.0120 0.0658 0.0509 0.2714 0.4715 0.1421 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