Gaussian 09 GINC-KIMIK2069 CBGUSER 000255007 EM64L-G09RevD.01 13-Feb-2018 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 273.0505999999998 0 1 AuxInfo=1/0/N:16,12,11,6,14,17,7,18,15,9,10,8,13,2,1,5,3,4/E:(17,18)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:25ClClO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s6;s7;s8s9;s7;s9;s1s8;s10;s5s11;s12s15;s13;s2s14s17;s6;s6;s11;s12;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17418.inp" -scrdir="/scratch/" chk=000255007.chk nprocshared=4 mem=3GB #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 000255007 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 16 17 17 13 18 5 5 15 7 8 19 20 9 11 10 13 10 12 14 15 21 16 22 17 18 23 16 24 18 25 1.7157 1.7218 1.2203 1.22 1.4824 1.5099 1.5066 1.1097 1.1097 1.433 1.382 1.4293 1.3862 1.4706 1.3886 1.3881 1.4113 1.0943 1.4031 1.0896 1.4043 1.4055 1.0895 1.3997 1.0965 1.395 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 4 7 7 7 8 8 19 6 6 9 6 6 10 7 7 10 8 8 9 7 7 15 9 9 16 1 1 8 10 10 18 5 5 11 12 12 15 13 13 18 2 2 14 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 15 15 8 19 20 19 20 20 9 11 11 10 13 13 10 12 12 9 14 14 15 21 21 16 22 22 8 17 17 18 23 23 11 16 16 15 24 24 18 25 25 14 17 17 124.8451 117.5474 117.6074 102.7262 112.3373 112.3343 111.795 111.7926 106.0221 110.3732 128.955 120.6719 110.8512 129.5238 119.625 108.1907 121.0291 130.7802 107.8588 121.0735 131.0677 117.4954 122.379 120.1257 118.5799 121.1328 120.2873 119.8505 119.7391 120.4105 117.3936 121.7202 120.8862 118.5742 119.0805 122.3453 119.8785 120.4432 119.6783 118.5353 120.4628 121.0019 118.3841 118.6537 122.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 3 4 4 8 8 19 19 20 20 7 7 19 19 20 20 6 6 11 11 6 6 9 9 6 6 13 13 6 6 10 10 7 7 12 12 7 7 10 10 8 8 9 9 7 7 21 21 9 9 22 22 1 1 8 8 10 10 23 23 5 5 11 11 13 13 25 25 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 11 16 11 16 9 11 9 11 9 11 10 13 10 13 10 13 10 12 10 12 15 21 15 21 9 14 9 14 1 17 1 17 8 14 8 14 16 22 16 22 18 23 18 23 5 16 5 16 15 24 15 24 18 25 18 25 2 17 2 17 12 24 12 24 2 14 2 14 -179.9801 0.0203 0.0045 -179.995 0.0011 -179.9973 120.2868 -59.7116 -120.2802 59.7214 -0.0012 179.9983 -120.6605 59.339 120.6534 -59.3471 -0.0007 179.9992 179.9979 -0.0023 179.9994 0.0008 0.0011 -179.9974 0.0008 -179.9998 -179.9987 0.0007 -0.0003 179.9998 179.9991 -0.0007 -0.0001 -179.9994 -179.9999 0.0008 0.0009 -179.9988 -179.9993 0.001 0.0003 -179.9998 179.9995 -0.0006 -179.9982 0.0013 0.0004 179.9999 0.0015 179.9989 -179.9987 -0.0013 179.9999 -0.0015 -0.0003 179.9983 -179.9964 -0.0013 0.0037 179.9988 179.9968 -0.0006 -0.0027 179.9998 179.9964 0.0013 -0.0021 -179.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 8515 NPrTT= 43175 LenC2= 7235 LenP2D= 23783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.48D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00602 0.00923 0.01331 0.01504 0.01550 0.01628 0.01700 0.01817 0.02035 0.02064 0.02070 0.02094 0.02097 0.02141 0.02142 0.02157 0.02165 0.02176 0.02182 0.04917 0.07140 0.08490 0.09291 0.09701 0.14245 0.15980 0.16000 0.16007 0.16015 0.16720 0.22326 0.23141 0.23571 0.23834 0.24533 0.24892 0.24936 0.25000 0.25000 0.25003 0.25012 0.25928 0.28124 0.30229 0.30799 0.31319 0.32632 0.32635 0.33719 0.34073 0.34327 0.34571 0.34859 0.34901 0.34960 0.36201 0.38791 0.41553 0.42028 0.43475 0.44817 0.45232 0.45587 0.46717 0.46946 0.47910 0.50882 0.75940 0.95311 RFO step: Lambda=-2.08803036D-05. 1 2 0.00173283 0.00000078 0.00000174 0.00000165 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.43913 3.43619 2.43991 2.44087 2.79792 2.87566 2.86650 2.09224 2.09224 2.70376 2.64576 2.70227 2.64362 2.78219 2.66953 2.66783 2.67458 2.06561 2.66034 2.06782 2.66595 2.65834 2.06471 2.67443 2.06527 2.66789 2.06368 2.16393 2.06100 2.05826 1.78940 1.96015 1.96015 1.95127 1.95128 1.85443 1.92376 2.25348 2.10594 1.93148 2.28117 2.07053 1.89371 2.10979 2.27968 1.88643 2.12212 2.27464 2.04951 2.14778 2.08589 2.07673 2.11253 2.09393 2.08635 2.07411 2.12272 2.04557 2.12970 2.10791 2.06822 2.07014 2.14482 2.07958 2.12803 2.07557 2.05662 2.11414 2.11243 2.07441 2.05996 2.14881 -3.14073 0.00094 -0.00127 3.14040 -0.00001 3.14158 2.09709 -1.04450 -2.09712 1.04448 0.00000 3.14159 -2.10324 1.03835 2.10325 -1.03835 0.00002 -3.14158 -3.14158 0.00001 -3.14157 -0.00002 0.00003 3.14157 0.00001 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14158 3.14159 -0.00001 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00008 0.00004 3.14156 -0.00005 -3.14159 3.14154 0.00001 3.14159 -0.00001 0.00000 3.14159 -3.14158 -0.00001 0.00002 3.14158 -3.14158 -0.00004 0.00009 -3.14156 3.14157 0.00001 -0.00002 -3.14158 0.00057 0.00068 0.00105 0.00114 0.00125 0.00028 0.00037 -0.00003 -0.00003 0.00032 0.00038 0.00033 0.00089 0.00009 0.00096 0.00069 0.00070 0.00006 0.00033 0.00025 0.00093 0.00073 0.00032 0.00048 -0.00003 0.00075 0.00020 -0.00041 0.00015 0.00026 -0.00010 0.00003 0.00003 0.00007 0.00007 -0.00011 0.00006 0.00002 -0.00009 0.00002 -0.00013 0.00011 0.00000 -0.00011 0.00011 0.00002 0.00006 -0.00007 0.00033 -0.00019 -0.00014 0.00007 0.00012 -0.00019 0.00031 0.00016 -0.00047 0.00036 -0.00004 -0.00032 0.00017 0.00014 -0.00032 0.00011 -0.00009 -0.00002 0.00064 -0.00031 -0.00033 0.00028 0.00042 -0.00070 -0.00010 -0.00010 0.00010 0.00010 0.00000 0.00000 0.00005 0.00005 -0.00004 -0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00088 0.00151 0.00100 0.00099 0.00545 0.00077 0.00104 -0.00009 -0.00009 0.00040 0.00085 -0.00028 0.00141 0.00002 0.00141 0.00058 -0.00016 0.00015 0.00067 0.00046 0.00098 0.00116 0.00074 -0.00009 -0.00011 0.00076 0.00075 0.00022 -0.00035 0.00008 -0.00036 0.00006 0.00006 0.00041 0.00040 -0.00052 0.00001 0.00022 -0.00023 0.00006 -0.00071 0.00064 0.00001 -0.00009 0.00008 0.00027 0.00023 -0.00050 -0.00024 0.00016 0.00008 0.00025 0.00082 -0.00106 0.00184 0.00029 -0.00212 0.00094 0.00027 -0.00121 -0.00067 -0.00050 0.00117 -0.00086 -0.00001 0.00087 0.00279 -0.00167 -0.00112 0.00115 0.00132 -0.00247 0.00244 0.00240 -0.00234 -0.00238 0.00000 0.00000 0.00030 0.00030 -0.00029 -0.00029 0.00000 0.00001 -0.00006 -0.00005 0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 -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 0.00002 0.00007 -0.00002 0.00002 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00007 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00111 0.00091 0.00060 0.00068 -0.00099 0.00017 0.00018 -0.00003 -0.00003 0.00025 0.00006 0.00065 0.00040 0.00010 0.00062 0.00068 0.00108 0.00003 0.00004 0.00022 0.00070 0.00030 0.00019 0.00082 -0.00001 0.00066 -0.00004 -0.00153 0.00074 0.00081 -0.00008 0.00010 0.00010 0.00019 0.00019 -0.00045 0.00016 -0.00004 -0.00012 0.00002 0.00017 -0.00019 -0.00003 -0.00021 0.00024 -0.00007 -0.00004 0.00011 0.00096 -0.00058 -0.00038 0.00007 0.00006 -0.00013 -0.00031 0.00017 0.00014 0.00032 -0.00002 -0.00029 0.00084 0.00063 -0.00146 0.00076 -0.00024 -0.00052 0.00011 0.00014 -0.00024 0.00007 0.00026 -0.00033 -0.00333 -0.00338 0.00352 0.00347 0.00001 0.00001 0.00023 0.00023 -0.00022 -0.00022 0.00000 0.00000 -0.00016 -0.00016 0.00016 0.00016 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00005 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00200 0.00243 0.00160 0.00166 0.00446 0.00094 0.00122 -0.00012 -0.00012 0.00066 0.00091 0.00037 0.00182 0.00012 0.00203 0.00126 0.00092 0.00018 0.00071 0.00068 0.00168 0.00146 0.00093 0.00073 -0.00012 0.00142 0.00071 -0.00129 0.00040 0.00090 -0.00043 0.00015 0.00015 0.00059 0.00059 -0.00097 0.00017 0.00018 -0.00035 0.00008 -0.00053 0.00045 -0.00002 -0.00030 0.00032 0.00020 0.00019 -0.00039 0.00072 -0.00042 -0.00030 0.00032 0.00088 -0.00120 0.00153 0.00046 -0.00199 0.00125 0.00025 -0.00150 0.00016 0.00013 -0.00029 -0.00010 -0.00025 0.00035 0.00289 -0.00153 -0.00136 0.00122 0.00158 -0.00281 -0.00090 -0.00099 0.00119 0.00110 0.00001 0.00000 0.00053 0.00053 -0.00051 -0.00051 0.00000 0.00001 -0.00022 -0.00021 0.00021 0.00022 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00005 0.00004 0.00005 -0.00002 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00006 -0.00010 -0.00003 0.00002 -0.00001 0.00002 -0.00002 3.44112 3.43861 2.44151 2.44253 2.80238 2.87660 2.86772 2.09212 2.09212 2.70442 2.64667 2.70264 2.64543 2.78231 2.67156 2.66908 2.67550 2.06579 2.66105 2.06850 2.66763 2.65980 2.06564 2.67516 2.06514 2.66930 2.06439 2.16264 2.06139 2.05916 1.78896 1.96030 1.96030 1.95187 1.95187 1.85346 1.92394 2.25366 2.10559 1.93156 2.28064 2.07099 1.89369 2.10949 2.28000 1.88662 2.12231 2.27425 2.05024 2.14736 2.08558 2.07705 2.11341 2.09273 2.08788 2.07457 2.12074 2.04682 2.12995 2.10641 2.06839 2.07027 2.14453 2.07948 2.12778 2.07592 2.05951 2.11261 2.11107 2.07563 2.06155 2.14601 3.14156 -0.00005 -0.00008 3.14149 0.00000 3.14159 2.09761 -1.04398 -2.09762 1.04397 0.00000 -3.14159 -2.10346 1.03813 2.10347 -1.03813 0.00000 -3.14159 -3.14159 0.00000 3.14158 -0.00001 -0.00001 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00002 -0.00001 -3.14158 0.00000 3.14158 -3.14159 -0.00001 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00002 -0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001252 0.000308 0.008654 0.001733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.713936e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 16 17 17 13 18 5 5 15 7 8 19 20 9 11 10 13 10 12 14 15 21 16 22 17 18 23 16 24 18 25 1.8199 1.8184 1.2911 1.2917 1.4806 1.5217 1.5169 1.1072 1.1072 1.4308 1.4001 1.43 1.3989 1.4723 1.4127 1.4118 1.4153 1.0931 1.4078 1.0942 1.4108 1.4067 1.0926 1.4152 1.0929 1.4118 1.0921 -DE/DX = 0.0006|-DE/DX = 0.0007|-DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = 0.0013|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = 0.001|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0009|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = 0.0002 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 3 3 4 7 7 7 8 8 19 6 6 9 6 6 10 7 7 10 8 8 9 7 7 15 9 9 16 1 1 8 10 10 18 5 5 11 12 12 15 13 13 18 2 2 14 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 15 15 8 19 20 19 20 20 9 11 11 10 13 13 10 12 12 9 14 14 15 21 21 16 22 22 8 17 17 18 23 23 11 16 16 15 24 24 18 25 25 14 17 17 123.984 118.0863 117.9295 102.5248 112.3083 112.3085 111.7996 111.7999 106.2512 110.2236 129.1151 120.6614 110.6657 130.7016 118.6327 108.5017 120.882 130.6163 108.0842 121.5883 130.3275 117.4285 123.059 119.5125 118.9877 121.0391 119.9731 119.5392 118.8378 121.6231 117.2025 122.0229 120.7745 118.5004 118.6105 122.8891 119.1513 121.927 118.9217 117.8355 121.1313 121.0333 118.8549 118.0272 123.1179 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0007 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3 3 4 4 8 8 19 19 20 20 7 7 19 19 20 20 6 6 11 11 6 6 9 9 6 6 13 13 6 6 10 10 7 7 12 12 7 7 10 10 8 8 9 9 7 7 21 21 9 9 22 22 1 1 8 8 10 10 23 23 5 5 11 11 13 13 25 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 11 16 11 16 9 11 9 11 9 11 10 13 10 13 10 13 10 12 10 12 15 21 15 21 9 14 9 14 1 17 1 17 8 14 8 14 16 22 16 22 18 23 18 23 5 16 5 16 15 24 15 24 18 25 18 25 2 17 2 17 12 24 12 24 2 14 2 180.0496 0.0536 -0.0725 179.9315 -0.0006 179.9995 120.1541 -59.8457 -120.1559 59.8443 0.0001 -180.0002 -120.5069 59.4928 120.5075 -59.4928 0.0009 -179.9995 -179.9992 0.0004 180.0014 -0.0014 0.0016 179.9988 0.0004 180.0004 180.0007 0.0007 -0.0002 -180.0004 179.9994 -0.0008 -0.0008 179.9992 179.9996 -0.0003 0.0004 180.0002 -180.0001 -0.0003 0.0001 180.0001 -179.9999 0.0001 179.9998 -0.0043 0.0025 -180.0017 -0.003 180.0003 -180.0028 0.0004 -180.0001 -0.0003 0.0001 -180.0001 180.001 -0.0008 0.001 -180.0009 -179.9991 -0.0022 0.0051 -179.998 -180.001 0.0008 -0.0009 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 0 0 0 0 0 273.0505999999998 AuxInfo=1/0/N:16,12,11,6,14,17,7,18,15,9,10,8,13,2,1,5,3,4/E:(17,18)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:25ClClO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s6;s7;s8s9;s7;s9;s1s8;s10;s5s11;s12s15;s13;s2s14s17;s6;s6;s11;s12;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.380918 0.000000 9.344067 10.010168 0.000000 8.386518 10.228458 2.163078 0.000000 8.310062 9.500176 1.220305 1.220029 0.000000 3.215609 5.985287 6.137261 5.236763 5.094938 0.000000 4.656935 6.313477 4.701870 4.106685 3.741394 1.509943 0.000000 2.689424 4.494270 6.982290 6.442284 6.085180 1.506646 2.356314 0.000000 5.014920 5.291089 4.924300 4.939448 4.246976 2.416605 1.433005 2.344124 0.000000 4.017380 3.967575 6.394789 6.307761 5.694301 2.417836 2.352029 1.429311 1.470629 0.000000 5.823501 7.629454 3.577247 2.727384 2.488070 2.610328 1.382011 3.717757 2.446216 3.664873 0.000000 6.391698 5.884287 4.133134 4.739803 3.776008 3.733755 2.456272 3.707698 1.388626 2.599757 2.853797 0.000000 1.715715 3.986631 8.368533 7.773421 7.462618 2.617250 3.724103 1.386246 3.656104 2.433819 5.062810 4.967441 0.000000 4.546748 2.690842 7.370202 7.541531 6.814607 3.733210 3.715656 2.453085 2.602218 1.388057 4.979096 3.289512 2.831035 0.000000 7.038648 8.027855 2.315152 2.315650 1.482407 3.844909 2.388001 4.678165 2.764636 4.213952 1.411272 2.425762 6.063661 5.339250 0.000000 7.291344 7.285803 2.730732 3.571060 2.484671 4.291774 2.798509 4.691348 2.400204 3.824265 2.462616 1.403066 6.040845 4.669993 1.399680 0.000000 2.702972 2.685865 9.157902 8.824403 8.369837 3.869234 4.717748 2.421677 4.251839 2.803800 6.098068 5.376644 1.404293 2.460656 6.912397 6.627808 0.000000 3.988648 1.721769 8.695207 8.694077 8.062240 4.265113 4.680876 2.772541 3.815605 2.386900 6.031823 4.667354 2.406156 1.405482 6.579834 6.026668 1.394977 0.000000 3.198568 6.536932 6.492766 5.392131 5.400894 1.109693 2.187458 2.177825 3.186946 3.184612 2.989824 4.435599 2.987673 4.429130 4.285500 4.876104 4.292258 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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4.995592 5.005378 4.262342 2.422408 1.430769 2.349355 0.000000 4.116523 4.085942 6.467314 6.373728 5.712813 2.424216 2.356181 1.429981 1.472270 0.000000 5.949830 7.765897 3.649236 2.762839 2.489004 2.638963 1.400075 3.750266 2.459758 3.685781 0.000000 6.519792 5.982172 4.175525 4.810679 3.780656 3.763467 2.473363 3.735595 1.412655 2.621268 2.869842 0.000000 1.819907 4.085678 8.471739 7.857143 7.508602 2.650590 3.754405 1.398941 3.666517 2.432919 5.114279 4.995730 0.000000 4.659830 2.784632 7.436339 7.622763 6.839113 3.766981 3.739659 2.480487 2.617409 1.411753 5.015389 3.305521 2.839950 0.000000 7.167424 8.146564 2.378921 2.377400 1.480598 3.874410 2.406020 4.708953 2.781788 4.234231 1.415325 2.434306 6.107793 5.366389 0.000000 7.431964 7.389491 2.768095 3.649314 2.490357 4.334135 2.829278 4.730436 2.430028 3.852364 2.486247 1.407793 6.084991 4.693243 1.415247 0.000000 2.789090 2.777061 9.260185 8.919506 8.420686 3.913027 4.758131 2.452932 4.276713 2.824393 6.157058 5.413303 1.410759 2.478344 6.963210 6.676750 0.000000 4.095116 1.818351 8.769721 8.779340 8.093713 4.305215 4.710714 2.804058 3.831372 2.405754 6.076314 4.686136 2.417302 1.406732 6.613146 6.054484 1.411784 0.000000 3.287007 6.672785 6.590312 5.438332 5.429967 1.107163 2.195578 2.184976 3.189084 3.187699 3.015553 4.461124 3.023584 4.460250 4.312834 4.915499 4.336602 4.878296 0.000000 3.287014 6.672790 6.590030 5.437851 5.429953 1.107164 2.195581 2.184980 3.189098 3.187706 3.015550 4.461142 3.023589 4.460254 4.312822 4.915516 4.336603 4.878294 1.771357 0.000000 6.132294 8.630333 3.966043 2.412674 2.683193 2.968197 2.196516 4.332692 3.469873 4.552225 1.093075 3.962128 5.604737 5.933166 2.173053 3.462514 6.785322 6.883744 3.096379 3.096356 0.000000 7.039495 5.547350 4.831492 5.778769 4.660377 4.609353 3.469896 4.272004 2.187931 2.940820 3.964084 1.094241 5.370044 3.136698 3.429191 2.172202 5.509956 4.537863 5.325406 5.325425 5.056305 0.000000 5.752265 2.917506 7.315870 7.828176 6.900792 4.619279 4.285294 3.479527 2.950421 2.196052 5.407414 3.152522 3.932440 1.092598 5.478625 4.551458 3.462837 2.178418 5.331862 5.331868 6.415334 2.629865 0.000000 8.501395 8.041058 2.408641 3.957936 2.674883 5.426936 3.921183 5.772496 3.436635 4.792032 3.458040 2.191713 7.102736 5.460822 2.166417 1.092893 7.600723 6.857128 5.990858 5.990876 4.335425 2.532516 5.134357 0.000000 2.928364 2.907306 10.345860 9.947941 9.488242 4.826132 5.793333 3.443513 5.367249 3.916402 7.186299 6.499294 2.185366 3.463355 8.038003 7.768732 1.092052 2.185259 5.147348 5.147350 7.757764 6.556885 4.357694 8.688545 0.000000 0.6450736 0.1616909 0.1293896 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= 197 197 197 197 197 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 8515 NPrTT= 43175 LenC2= 7207 LenP2D= 23617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.72D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 196 196 197 197 197 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1623.36276384194 -1623.31560474132 0.047159100618 -1623.67747286074 -0.361868119424 -1623.66621854496 0.011254315789 -1623.74141926371 -0.075200718753 -1623.74447099162 -0.003051727908 -1623.75142436344 -0.006953371825 -1623.75212850811 -0.000704144671 -1623.75224163657 -0.000113128459 -1623.75224264232 -0.000001005744 -1623.75222066793 0.000021974387 -1623.75222084129 -0.000000173361 -1623.75222065999 0.000000181300 -1623.75222101414 -0.000000354151 -1623.75222102406 -0.000000009918 -1623.75222102985 -0.000000005786 -1623.75222103005 -0.000000000202 -1623.75222103007 -0.000000000025 -1623.75222103006 0.000000000016 -1623.75222103 19 1.619070293808e+03 -6.621824254118e+03 1.981263999032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 402653184 MDV= 157066675 LenX= 157066675 LenY= 157022134 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45647599e+00 -9.88982245e-02 2.81599587e-05 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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.013480442 0.047070062 -0.000002196 -0.033609884 -0.032377959 0.000001984 0.055076827 -0.079346414 -0.000006344 0.030294500 0.092336339 0.000021050 -0.070877305 -0.011693525 -0.000027118 0.000064234 0.007609407 -0.000010314 -0.009711973 -0.005037829 0.000002372 0.008406214 -0.005475186 0.000001683 -0.012107997 0.014208452 -0.000002657 0.010251534 0.013570439 -0.000001310 0.011358578 0.006746459 0.000003192 0.005101172 -0.010156125 -0.000001223 0.006014380 -0.032087141 0.000000334 -0.003430519 -0.008149732 -0.000001876 -0.006875071 0.004182002 0.000009042 0.006040606 -0.014213526 0.000004870 -0.005524158 0.006578280 -0.000000435 0.023259443 0.012087322 0.000003266 0.000297572 -0.000412513 -0.001147791 0.000296894 -0.000414509 0.001154721 0.000923588 -0.001014955 -0.000000254 -0.000440196 -0.003417071 0.000000477 -0.000708871 -0.002998647 0.000000454 0.000097364 0.002821718 -0.000001163 -0.000716490 -0.000415348 -0.000000765 0.092336339 0.020646723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1623.77488550470 -1623.77497935153 -0.000093846837 -1623.77496597480 0.000013376732 -1623.77500738087 -0.000041406064 -1623.77501494548 -0.000007564609 -1623.77505731462 -0.000042369141 -1623.77505654314 0.000000771476 -1623.77505717679 -0.000000633650 -1623.77505701204 0.000000164755 -1623.77505773334 -0.000000721306 -1623.77505777527 -0.000000041931 -1623.77505777541 -0.000000000136 -1623.77505777551 -0.000000000099 -1623.77505777547 0.000000000038 -1623.77505778 14 1.617960438132e+03 -6.574646768563e+03 1.958365923840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 402653184 MDV= 157066675 LenX= 157066675 LenY= 157022134 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.728961 -100.724466 -18.804328 -18.804278 -14.215580 -9.998529 -9.997580 -9.985370 -9.958297 -9.957116 -9.956852 -9.954910 -9.953204 -9.949081 -9.948534 -9.948414 -9.947052 -9.944969 -9.207886 -9.203484 -7.033693 -7.029402 -7.019939 -7.019501 -7.015434 -7.015056 -1.114290 -0.958663 -0.861567 -0.835149 -0.813968 -0.798424 -0.758421 -0.740858 -0.711927 -0.704044 -0.661291 -0.650461 -0.599945 -0.565846 -0.560922 -0.538803 -0.502977 -0.491426 -0.479056 -0.473757 -0.458671 -0.449368 -0.438234 -0.428752 -0.426961 -0.424303 -0.407956 -0.402128 -0.381103 -0.376541 -0.364903 -0.362369 -0.346614 -0.336223 -0.332580 -0.314132 -0.295387 -0.288362 -0.275921 -0.274061 -0.262540 -0.261478 -0.244271 -0.242719 -0.238323 -0.145630 -0.092064 -0.081100 -0.066568 -0.054155 -0.031817 -0.015441 0.043134 0.046325 0.072107 0.084843 0.088300 0.096563 0.110464 0.118947 0.126431 0.131944 0.145069 0.154204 0.161786 0.171171 0.176733 0.188672 0.192608 0.211809 0.223791 0.228032 0.232185 0.249769 0.253088 0.261897 0.266099 0.271447 0.290137 0.292362 0.306728 0.308255 0.315112 0.317193 0.318651 0.337041 0.341763 0.343516 0.354384 0.360045 0.362383 0.365489 0.375486 0.376535 0.393870 0.396675 0.406780 0.414157 0.427387 0.436149 0.444945 0.456179 0.470648 0.485773 0.497288 0.497520 0.507242 0.510927 0.533140 0.548403 0.560339 0.571044 0.577545 0.578884 0.602287 0.621849 0.628357 0.654574 0.659231 0.670952 0.674523 0.683504 0.685267 0.689217 0.703928 0.734860 0.744560 0.770487 0.784994 0.804815 0.832173 0.847908 0.870661 0.890624 0.897249 0.919145 0.928319 0.934549 0.957678 0.969568 1.026466 1.048238 1.060124 1.074790 1.098076 1.119729 1.152129 1.175435 1.182449 1.202643 1.249958 1.317363 1.338799 1.373992 1.419527 1.431183 1.545396 1.751287 5.851254 5.859097 5.884382 5.889269 5.891750 5.909036 8.774473 8.852104 22.216578 22.405803 22.484942 22.524963 22.559372 22.586510 22.613253 22.639366 22.681160 22.696565 22.707105 22.756198 22.781594 31.341800 41.444895 41.554667 217.672280 217.766727 137.016853 137.016854 29.116594 29.116957 22.046714 15.954824 15.956257 15.954495 15.952304 15.952258 15.952013 15.952799 15.953934 15.953510 15.954090 15.953055 15.954299 15.955426 21.398270 21.398102 20.479164 20.478866 20.497639 20.497752 20.497669 20.497710 2.495401 2.817512 1.597814 1.749336 2.483276 1.983038 2.237335 1.723095 1.940238 1.917900 1.745146 1.934463 1.702191 1.578549 1.797640 1.789699 1.723802 1.676266 1.562851 1.695239 1.613440 2.172041 0.918493 1.278847 1.848988 1.898788 1.583216 1.555983 1.116234 1.617687 1.708051 1.082822 1.709914 1.492975 1.779719 1.472335 2.400122 2.418089 1.903787 2.242979 1.427915 2.387356 1.660679 2.588856 1.491705 2.330622 1.717116 1.480866 1.607232 2.731671 1.768752 2.742176 1.745493 2.365727 1.204529 1.524536 1.848207 1.912167 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-0.02601 -0.03231 0.00000 -0.00001 0.04482 -0.02517 -0.12593 -0.03838 -0.33763 -0.02740 -0.06011 -0.08503 -0.06478 0.10078 -0.04606 0.10472 0.00940 -0.03817 0.03031 0.09365 -0.03835 0.08035 -0.03665 -0.01176 0.00143 0.00382 -0.06931 -0.00479 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22401 0.97485 1.00979 1.09178 0.92421 1.80180 1.78316 1.80240 0.22715 0.22880 0.22773 0.91362 0.67420 0.91454 0.92578 0.59068 0.97093 0.74384 1.22401 0.97476 1.01005 1.09057 0.92868 1.79236 1.79251 1.80254 0.22801 0.22801 0.22780 0.79238 0.79412 0.91564 0.75642 0.76028 0.97670 1.13276 0.85882 0.99136 0.92923 1.20860 1.03737 1.04049 0.36392 0.27246 0.37158 1.13276 0.85883 0.99120 0.92920 1.31906 0.92661 1.04110 0.42401 0.21182 0.37245 1.15966 0.83046 0.89396 0.64866 1.00508 0.94288 0.96172 0.17428 0.05142 0.31413 1.17419 0.81415 0.72138 0.68470 0.84650 0.91701 0.94393 0.17576 0.14177 0.25725 1.17438 0.81373 0.75323 0.43836 0.92573 0.89882 0.76179 -0.13252 -0.18836 0.21195 1.17435 0.81374 0.75308 0.38371 0.91102 0.90468 0.78213 -0.20662 -0.12662 0.19615 1.17437 0.81369 0.75685 0.47616 0.90996 0.92986 0.76283 -0.05571 -0.14446 0.21517 1.17435 0.81372 0.75491 0.45673 0.91262 0.91625 0.78070 -0.06790 -0.21450 0.22478 1.17433 0.81393 0.74781 0.61750 0.92906 0.95160 0.75124 0.16913 0.21526 0.20813 1.17435 0.81402 0.74890 0.56582 0.91677 0.94435 0.76230 0.04525 0.13510 0.23481 1.17445 0.81380 0.73566 0.78943 0.94462 0.76930 0.83456 0.02845 -0.00281 0.25229 1.17431 0.81399 0.74723 0.54886 0.89692 0.95397 0.78347 0.04922 0.19647 0.22170 1.17439 0.81397 0.76849 0.35829 0.77358 0.95448 0.84396 -0.07058 -0.25593 0.22678 1.17438 0.81403 0.75462 0.57184 0.94162 0.93024 0.74125 0.12745 0.11930 0.21505 1.17435 0.81404 0.75194 0.52307 0.95277 0.88641 0.78578 0.16949 -0.01810 0.21563 1.17450 0.81394 0.74977 0.65256 0.85745 0.85108 0.82562 -0.04673 -0.03596 0.25110 0.50204 0.22697 0.50204 0.22697 0.50604 0.19173 0.51409 0.23328 0.51050 0.21652 0.50596 0.20375 0.50622 0.20885 Mulliken charges: 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 Cl Cl O O N C C C C C C C C C C C C C H H H H H H H -0.029247 -0.038686 -0.206594 -0.207037 0.017740 -0.676640 0.342887 0.414391 0.161293 0.248349 -0.578004 -0.341671 -0.339764 -0.386141 0.412565 -0.389775 -0.255365 -0.093337 0.270983 0.270986 0.302233 0.252629 0.272984 0.290294 0.284927 0.00000 -1.48005444e+00 -1.46580519e-01 9.84427003e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7619 -0.3726 0.0025 3.7803 -152.5416 -111.3041 -117.7048 -3.2247 0.0130 0.0007 -25.3581 15.8794 9.4787 -3.2247 0.0130 0.0007 -21.6518 -25.8384 0.0118 70.7040 0.7580 0.0710 67.6342 0.6610 0.0113 0.0065 -8653.4175 -1861.2051 -129.4762 -128.8586 0.3494 -23.2546 0.0497 -0.0281 0.0580 -1695.5419 -1277.5475 -350.6790 0.0496 0.0074 -6.2146 0 -1623.7750578 5.382E-9 3.554E-4 -18.8531201,11.8059372,7.0471829,-2.3974624,0.0096318,0.0005527 C01 [X(C13H7Cl2N1O2)] -1.4800544 -0.1465805 0.0009844 @ -0.000192012 0.000543439 -0.000000087 -0.000455471 -0.000502279 -0.000000645 0.000801755 -0.000724295 0.000095058 0.000649564 0.000972795 0.000095613 -0.000214459 -0.000066408 -0.000272965 -0.000012423 0.000350397 -0.000000971 -0.000126474 0.000264001 -0.000002306 0.000425388 -0.000577942 0.000000218 -0.000658573 0.000338450 -0.000000183 0.000566713 0.000192810 -0.000000254 -0.000294289 0.000110643 0.000005197 0.000251985 -0.000458235 -0.000003141 -0.000327457 0.001129146 -0.000000269 0.000384990 0.000315559 -0.000000336 -0.000155046 -0.000183668 0.000076816 0.000001189 -0.000348223 0.000005774 0.000489949 -0.000168696 -0.000000156 -0.000963552 -0.000833684 0.000002286 0.000039871 0.000084454 -0.000104574 0.000039808 0.000083739 0.000104854 0.000008195 0.000062431 0.000000227 0.000044800 -0.000288939 -0.000000094 -0.000058123 -0.000343804 -0.000000140 -0.000049351 0.000000890 0.000000377 -0.000196976 0.000047420 -0.000000297 273.0505999999998 AuxInfo=1/0/N:16,12,11,6,14,17,7,18,15,9,10,8,13,2,1,5,3,4/E:(17,18)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:25ClClO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s6;s7;s8s9;s7;s9;s1s8;s10;s5s11;s12s15;s13;s2s14s17;s6;s6;s11;s12;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000255007 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H7Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.0505999999998 0 1 AuxInfo=1/0/N:16,12,11,6,14,17,7,18,15,9,10,8,13,2,1,5,3,4/E:(17,18)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:25ClClO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s6;s7;s8s9;s7;s9;s1s8;s10;s5s11;s12s15;s13;s2s14s17;s6;s6;s11;s12;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17928.inp" -scrdir="/scratch/" chk=000255007-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 000255007 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.001111 0.000354 0.007927 0.002408 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.785289e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1374.5453305460 210 484 210 71 71 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.0505999999998 AuxInfo=1/0/N:16,12,11,6,14,17,7,18,15,9,10,8,13,2,1,5,3,4/E:(17,18)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:25ClClO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s6;s7;s8s9;s7;s9;s1s8;s10;s5s11;s12s15;s13;s2s14s17;s6;s6;s11;s12;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552573 0.000000 9.538821 10.154940 0.000000 8.528244 10.405102 2.280308 0.000000 8.437234 9.614836 1.291147 1.291653 0.000000 3.313841 6.122234 6.233954 5.289844 5.124058 0.000000 4.768025 6.438314 4.784354 4.161464 3.758470 1.521736 0.000000 2.789173 4.622250 7.073383 6.508224 6.115353 1.516887 2.370189 0.000000 5.119945 5.400735 4.995592 5.005378 4.262342 2.422409 1.430770 2.349356 0.000000 4.116523 4.085942 6.467313 6.373728 5.712813 2.424216 2.356182 1.429981 1.472270 0.000000 5.949830 7.765897 3.649235 2.762838 2.489003 2.638963 1.400075 3.750266 2.459758 3.685782 0.000000 6.519792 5.982173 4.175524 4.810679 3.780656 3.763467 2.473363 3.735596 1.412655 2.621269 2.869842 0.000000 1.819907 4.085678 8.471738 7.857142 7.508602 2.650590 3.754405 1.398941 3.666516 2.432919 5.114279 4.995730 0.000000 4.659830 2.784632 7.436338 7.622763 6.839113 3.766981 3.739659 2.480488 2.617409 1.411753 5.015389 3.305522 2.839950 0.000000 7.167424 8.146564 2.378920 2.377400 1.480597 3.874410 2.406020 4.708954 2.781789 4.234231 1.415325 2.434306 6.107793 5.366389 0.000000 7.431964 7.389490 2.768095 3.649315 2.490357 4.334135 2.829278 4.730436 2.430028 3.852364 2.486246 1.407792 6.084990 4.693243 1.415247 0.000000 2.789090 2.777061 9.260185 8.919506 8.420686 3.913027 4.758132 2.452933 4.276713 2.824393 6.157059 5.413303 1.410759 2.478345 6.963211 6.676750 0.000000 4.095116 1.818352 8.769721 8.779340 8.093713 4.305215 4.710714 2.804059 3.831372 2.405754 6.076314 4.686137 2.417302 1.406732 6.613146 6.054484 1.411784 0.000000 3.287007 6.672785 6.590312 5.438332 5.429967 1.107164 2.195578 2.184976 3.189085 3.187699 3.015554 4.461125 3.023584 4.460250 4.312834 4.915499 4.336602 4.878295 0.000000 3.287014 6.672790 6.590030 5.437851 5.429953 1.107164 2.195582 2.184980 3.189099 3.187707 3.015551 4.461142 3.023589 4.460255 4.312823 4.915517 4.336603 4.878294 1.771358 0.000000 6.132294 8.630333 3.966043 2.412674 2.683193 2.968197 2.196515 4.332692 3.469873 4.552225 1.093075 3.962128 5.604737 5.933166 2.173053 3.462515 6.785322 6.883744 3.096379 3.096356 0.000000 7.039496 5.547351 4.831492 5.778769 4.660377 4.609353 3.469896 4.272005 2.187931 2.940820 3.964084 1.094242 5.370044 3.136698 3.429191 2.172201 5.509957 4.537864 5.325406 5.325425 5.056306 0.000000 5.752265 2.917506 7.315870 7.828175 6.900792 4.619279 4.285294 3.479528 2.950421 2.196051 5.407413 3.152522 3.932440 1.092597 5.478625 4.551458 3.462838 2.178418 5.331862 5.331868 6.415334 2.629865 0.000000 8.501395 8.041058 2.408640 3.957936 2.674883 5.426936 3.921183 5.772496 3.436635 4.792032 3.458040 2.191712 7.102736 5.460822 2.166416 1.092893 7.600723 6.857128 5.990858 5.990876 4.335425 2.532515 5.134356 0.000000 2.928363 2.907307 10.345860 9.947941 9.488242 4.826132 5.793333 3.443513 5.367249 3.916402 7.186299 6.499295 2.185366 3.463356 8.038003 7.768732 1.092052 2.185259 5.147348 5.147350 7.757764 6.556886 4.357694 8.688545 0.000000 C13H7Cl2NO2 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 0 0 0 0 0 0 273.0505999999998 AuxInfo=1/0/N:16,12,11,6,14,17,7,18,15,9,10,8,13,2,1,5,3,4/E:(17,18)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:25ClClO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;;s6;s6;s7;s8s9;s7;s9;s1s8;s10;s5s11;s12s15;s13;s2s14s17;s6;s6;s11;s12;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6450735 0.1616909 0.1293896 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= 8515 NPrTT= 43175 LenC2= 7207 LenP2D= 23617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.72D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 196 196 197 197 197 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1623.38822238905 -1623.28583403229 0.102388356752 -1623.70853368462 -0.422699652327 -1623.69246018774 0.016073496881 -1623.75910485769 -0.066644669950 -1623.76265294106 -0.003548083368 -1623.77328894641 -0.010636005356 -1623.77485378762 -0.001564841210 -1623.77500202949 -0.000148241867 -1623.77500476818 -0.000002738690 -1623.77506314149 -0.000058373310 -1623.77506313496 0.000000006535 -1623.77506320140 -0.000000066442 -1623.77506336553 -0.000000164133 -1623.77506357079 -0.000000205257 -1623.77506357879 -0.000000007998 -1623.77506358002 -0.000000001232 -1623.77506358004 -0.000000000025 -1623.77506358006 -0.000000000016 -1623.77506358 19 1.617960414569e+03 -6.574646695172e+03 1.958365886477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283710. IVT= 153760 IEndB= 153760 NGot= 402653184 MDV= 157066335 LenX= 157066335 LenY= 157021794 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= 22155 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250137668. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.27D-14 1.28D-09 XBig12= 1.06D+03 2.47D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.27D-14 1.28D-09 XBig12= 7.00D+02 8.48D+00. 75 vectors produced by pass 2 Test12= 1.27D-14 1.28D-09 XBig12= 2.02D+00 2.47D-01. 75 vectors produced by pass 3 Test12= 1.27D-14 1.28D-09 XBig12= 2.99D-03 5.89D-03. 72 vectors produced by pass 4 Test12= 1.27D-14 1.28D-09 XBig12= 1.17D-06 1.60D-04. 26 vectors produced by pass 5 Test12= 1.27D-14 1.28D-09 XBig12= 1.46D-10 1.27D-06. 2 vectors produced by pass 6 Test12= 1.27D-14 1.28D-09 XBig12= 2.18D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 400 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.409 3.174 199.679 -0.006 -0.011 65.862 607.431 5.177 490.256 -0.019 -0.043 100.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1491.600S 2018-02-13T18:37:27.000+01:00 -100.72896 -100.72447 -18.80433 -18.80428 -14.21558 -9.99853 -9.99758 -9.98537 -9.95830 -9.95712 -9.95685 -9.95491 -9.95320 -9.94908 -9.94853 -9.94841 -9.94705 -9.94497 -9.20789 -9.20348 -7.03369 -7.02940 -7.01994 -7.01950 -7.01543 -7.01506 -1.11429 -0.95866 -0.86157 -0.83515 -0.81397 -0.79842 -0.75842 -0.74086 -0.71193 -0.70404 -0.66129 -0.65046 -0.59995 -0.56585 -0.56092 -0.53880 -0.50298 -0.49143 -0.47906 -0.47376 -0.45867 -0.44937 -0.43823 -0.42875 -0.42696 -0.42430 -0.40796 -0.40213 -0.38110 -0.37654 -0.36490 -0.36237 -0.34661 -0.33622 -0.33258 -0.31413 -0.29539 -0.28836 -0.27592 -0.27406 -0.26254 -0.26148 -0.24427 -0.24272 -0.23832 -0.14563 -0.09206 -0.08110 -0.06657 -0.05416 -0.03182 -0.01544 0.04313 0.04632 0.07211 0.08484 0.08830 0.09656 0.11046 0.11895 0.12643 0.13195 0.14507 0.15420 0.16179 0.17117 0.17673 0.18867 0.19261 0.21181 0.22379 0.22803 0.23219 0.24977 0.25309 0.26190 0.26610 0.27145 0.29014 0.29236 0.30673 0.30825 0.31511 0.31719 0.31865 0.33704 0.34177 0.34351 0.35438 0.36004 0.36238 0.36549 0.37548 0.37654 0.39387 0.39667 0.40678 0.41416 0.42739 0.43615 0.44494 0.45618 0.47065 0.48577 0.49729 0.49752 0.50724 0.51093 0.53314 0.54840 0.56034 0.57104 0.57754 0.57888 0.60228 0.62185 0.62836 0.65457 0.65923 0.67095 0.67452 0.68350 0.68527 0.68921 0.70393 0.73486 0.74456 0.77048 0.78500 0.80482 0.83217 0.84791 0.87066 0.89062 0.89725 0.91915 0.92832 0.93455 0.95768 0.96957 1.02647 1.04824 1.06014 1.07479 1.09808 1.11973 1.15213 1.17544 1.18245 1.20265 1.24996 1.31737 1.33880 1.37399 1.41952 1.43118 1.54540 1.75129 5.85125 5.85909 5.88438 5.88927 5.89175 5.90903 8.77447 8.85210 22.21658 22.40580 22.48494 22.52496 22.55937 22.58651 22.61325 22.63937 22.68116 22.69657 22.70710 22.75620 22.78159 31.34180 41.44489 41.55467 217.67228 217.76673 1-A. Mulliken charges: 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 Cl Cl O O N C C C C C C C C C C C C C H H H H H H H -0.029255 -0.038685 -0.206593 -0.207037 0.017737 -0.676654 0.342888 0.414399 0.161278 0.248329 -0.577993 -0.341655 -0.339744 -0.386124 0.412566 -0.389781 -0.255372 -0.093336 0.270983 0.270986 0.302228 0.252628 0.272983 0.290294 0.284930 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O N C C C C C C C C C C C C C -0.029255 -0.038685 -0.206593 -0.207037 0.017737 -0.134684 0.342888 0.414399 0.161278 0.248329 -0.275765 -0.089026 -0.339744 -0.113141 0.412566 -0.099487 0.029558 -0.093336 0.00000 -1.48171288e+00 -1.28563636e-01 9.84473726e-04 3.19409037e+02 3.17448441e+00 1.99679040e+02 -5.50350303e-03 -1.11616596e-02 6.58621479e+01 -13.7087 -7.1843 -6.3813 -0.0019 0.0006 0.0022 42.5610 47.1990 88.9880 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.5137 47.1701 88.9870 94.5321 126.3179 156.7326 183.8919 200.6689 208.4603 262.4586 286.5800 321.8540 326.4087 374.1771 398.1363 426.9607 474.9810 494.1234 524.3762 533.3746 571.7135 575.2635 617.5208 653.2721 672.4937 703.6556 719.2749 760.8825 761.5486 798.7481 830.6936 852.9902 859.6666 883.6609 899.6665 906.3061 969.1082 990.5969 1026.7422 1068.3260 1084.2554 1124.9049 1137.4550 1166.8628 1188.6375 1189.7214 1213.6684 1229.8581 1264.7984 1286.1740 1364.5477 1371.0508 1400.8837 1407.2843 1426.6804 1435.7789 1457.1309 1479.8090 1568.1579 1592.9099 1613.9122 1624.4700 2993.5436 3038.0224 3153.8459 3174.6391 3174.7982 3186.5287 3188.7285 11.7037 12.9869 4.8011 14.5164 9.7228 22.5113 5.1146 10.6671 3.1823 12.6930 3.0475 5.1129 8.4106 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