Gaussian 09 GINC-KIMIK2068 CBGUSER 000077578 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 137.5233 0 1 AuxInfo=1/0/N:6,9,5,4,8,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClONC3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s4;s2;s1s5s7;s6s7;s5;s6;s9;s3;s3;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4530.inp" -scrdir="/scratch/" chk=000077578.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 (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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 9 8 7 15 4 13 14 5 6 8 10 9 11 8 9 12 1.7252 1.3633 0.9726 1.4103 1.0114 1.0113 1.3949 1.3949 1.3949 1.088 1.3948 1.087 1.395 1.3948 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 13 3 3 5 4 4 8 4 4 9 2 2 8 1 1 5 6 6 7 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 13 14 14 5 6 6 8 10 10 9 11 11 8 9 9 5 7 7 7 12 12 109.1619 120.0317 120.0515 119.9168 120.0176 119.9764 120.0061 119.9909 119.8268 120.1823 120.0003 120.6888 119.3109 121.2592 118.7358 120.005 119.0359 120.9659 119.9981 119.9996 119.1621 120.8383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 14 14 3 3 6 6 3 3 5 5 4 4 10 10 4 4 11 11 2 2 9 9 2 2 8 8 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 8 9 5 6 5 6 8 10 8 10 9 11 9 11 1 7 1 7 7 12 7 12 1 5 1 5 6 12 6 12 179.9872 0.0164 179.9625 -0.0468 0.0486 -179.9607 179.9907 -0.0033 0.0 -179.9939 -179.9954 0.0079 -0.0047 179.9986 -179.9878 0.0 0.0062 179.9939 0.0095 179.9941 -179.9938 -0.0092 0.0218 -179.9658 179.9923 0.0047 179.9618 -0.0226 -0.0095 -179.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2360 LenP2D= 8514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.08D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01555 0.01555 0.01966 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02178 0.13940 0.16000 0.16000 0.16007 0.16116 0.16778 0.18594 0.22803 0.23966 0.25018 0.25134 0.25246 0.27526 0.35070 0.35169 0.35194 0.42155 0.42636 0.44156 0.45736 0.45753 0.46013 0.46343 0.46613 0.51349 0.53043 0.53971 RFO step: Lambda=-2.37121170D-06. 1 2 0.00053995 0.00000041 0.00000033 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.42974 2.66003 1.86957 2.64309 1.91807 1.91805 2.69160 2.69028 2.65421 2.06956 2.66249 2.07100 2.67285 2.67414 2.07514 1.92318 2.10788 2.11084 2.06447 2.10360 2.11446 2.06512 2.09859 2.10392 2.08067 2.10325 2.09280 2.08714 2.06844 2.15918 2.05557 2.07399 2.08311 2.12608 2.11776 2.08441 2.08102 -3.14154 0.00006 3.14130 -0.00035 0.00035 -3.14130 3.14153 -0.00004 -0.00001 -3.14158 -3.14153 0.00004 0.00001 3.14158 -3.14159 0.00001 -0.00001 3.14158 -0.00001 3.14158 -3.14158 0.00001 0.00000 3.14159 3.14159 -0.00001 -3.14159 0.00001 0.00001 -3.14158 0.00039 -0.00056 -0.00027 0.00024 -0.00002 0.00002 0.00015 -0.00035 -0.00007 -0.00013 0.00009 -0.00001 -0.00044 0.00027 -0.00007 -0.00007 0.00000 0.00001 -0.00001 -0.00006 -0.00004 0.00009 -0.00016 0.00001 0.00016 -0.00001 0.00003 -0.00002 0.00025 -0.00018 -0.00007 -0.00010 -0.00011 0.00021 -0.00006 -0.00016 0.00023 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 0.00147 0.00030 0.00020 -0.00029 0.00002 -0.00001 0.00017 -0.00020 -0.00048 -0.00013 -0.00007 -0.00004 -0.00019 -0.00033 -0.00006 -0.00034 0.00029 0.00013 -0.00042 0.00014 0.00006 -0.00020 -0.00041 0.00017 0.00024 0.00031 -0.00027 -0.00004 0.00038 0.00009 -0.00047 -0.00046 -0.00032 0.00078 -0.00001 -0.00004 0.00005 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00076 -0.00125 -0.00062 0.00065 -0.00006 0.00007 0.00031 -0.00058 0.00008 -0.00028 0.00027 0.00001 -0.00087 0.00082 -0.00016 -0.00043 -0.00016 0.00003 0.00013 -0.00036 -0.00015 0.00051 -0.00061 -0.00014 0.00075 -0.00013 0.00029 -0.00017 0.00073 -0.00069 -0.00005 -0.00021 -0.00030 0.00051 -0.00024 -0.00110 0.00134 0.00000 -0.00002 0.00007 0.00009 -0.00009 -0.00007 0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00223 -0.00095 -0.00042 0.00036 -0.00004 0.00006 0.00049 -0.00078 -0.00041 -0.00041 0.00019 -0.00003 -0.00106 0.00049 -0.00022 -0.00077 0.00013 0.00016 -0.00029 -0.00022 -0.00009 0.00031 -0.00102 0.00003 0.00099 0.00018 0.00002 -0.00021 0.00111 -0.00059 -0.00052 -0.00068 -0.00062 0.00130 -0.00025 -0.00114 0.00139 -0.00001 -0.00002 0.00008 0.00011 -0.00011 -0.00008 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 3.43197 2.65908 1.86915 2.64345 1.91804 1.91811 2.69209 2.68951 2.65380 2.06915 2.66269 2.07097 2.67179 2.67463 2.07492 1.92241 2.10801 2.11100 2.06418 2.10338 2.11437 2.06543 2.09757 2.10395 2.08166 2.10343 2.09282 2.08693 2.06955 2.15859 2.05505 2.07331 2.08249 2.12738 2.11751 2.08327 2.08241 -3.14155 0.00004 3.14138 -0.00024 0.00024 -3.14138 3.14156 -0.00002 0.00000 -3.14159 -3.14156 0.00002 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 0.00000 3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000565 0.000143 0.002619 0.000540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.215824e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 3 3 4 4 5 5 6 6 7 7 9 8 7 15 4 13 14 5 6 8 10 9 11 8 9 12 1.8149 1.4076 0.9893 1.3987 1.015 1.015 1.4243 1.4236 1.4045 1.0952 1.4089 1.0959 1.4144 1.4151 1.0981 -DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 7 4 4 13 3 3 5 4 4 8 4 4 9 2 2 8 1 1 5 6 6 7 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 15 13 14 14 5 6 6 8 10 10 9 11 11 8 9 9 5 7 7 7 12 12 110.1902 120.7725 120.9423 118.2852 120.5273 121.1499 118.3228 120.2403 120.5459 119.2138 120.5073 119.9084 119.5843 118.5126 123.7121 117.7752 118.8309 119.3536 121.8155 121.3389 119.4276 119.2335 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 15 15 13 13 14 14 3 3 6 6 3 3 5 5 4 4 10 10 4 4 11 11 2 2 9 9 2 2 8 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 8 9 5 6 5 6 8 10 8 10 9 11 9 11 1 7 1 7 7 12 7 12 1 5 1 5 6 12 6 -179.9971 0.0033 179.983 -0.0202 0.02 -179.9832 179.9965 -0.0025 -0.0004 -179.9993 -179.9964 0.0022 0.0005 179.9991 180.0004 0.0005 -0.0007 179.9994 -0.0006 179.9993 -179.9992 0.0007 0.0 179.9999 -180.0004 -0.0005 -179.9998 0.0003 0.0006 -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 0 137.5233 AuxInfo=1/0/N:6,9,5,4,8,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClONC3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s4;s2;s1s5s7;s6s7;s5;s6;s9;s3;s3;s2;/rC:;;;;;;;;;;;;;;; 0.000000 3.006509 0.000000 5.120310 5.562974 0.000000 3.995236 4.152701 1.410304 0.000000 2.694135 3.670449 2.429625 1.394923 0.000000 4.514855 3.650380 2.429107 1.394907 2.416137 0.000000 2.720102 1.363262 4.199964 2.789661 2.416121 2.415861 0.000000 1.725223 2.403770 3.705241 2.415981 1.394941 2.789781 1.394981 0.000000 4.012771 2.373235 3.704856 2.415975 2.789911 1.394816 1.394786 2.416070 0.000000 2.836720 4.556879 2.656122 2.153922 1.088028 3.400980 3.403392 2.157720 3.877935 0.000000 5.601853 4.518516 2.669795 2.162198 3.405794 1.087011 3.396254 3.876736 2.147462 4.304561 0.000000 4.883158 2.620459 4.572585 3.395132 3.876608 2.145672 2.163468 3.406511 1.086781 4.964614 2.456530 0.000000 6.032394 6.127407 1.011359 2.107010 3.342925 2.634519 4.786656 4.517951 4.022074 3.663496 2.443232 4.715195 0.000000 5.184962 6.136758 1.011307 2.107170 2.635628 3.342622 4.787349 4.023222 4.518000 2.428536 3.676955 5.458274 1.750945 0.000000 3.974936 0.972594 5.939097 4.552926 4.333107 3.762503 1.916989 3.201205 2.372672 5.304409 4.451039 2.188805 6.368088 6.626380 0.000000 2.2548613 1.0930638 0.7361895 -9.94600 -9.90773 -9.90280 -9.90096 -9.17706 -7.00265 -6.98896 -6.98815 -0.98796 -0.84063 -0.81122 -0.75551 -0.67634 -0.66003 -0.58233 -0.54920 -0.50407 -0.48237 -0.46610 -0.41842 -0.40367 -0.38741 -0.37786 -0.37347 -0.33303 -0.32248 -0.30021 -0.29931 -0.25976 -0.24028 -0.21385 -0.16074 -0.03932 -0.00275 0.02354 0.04111 0.06216 0.10377 0.11623 0.12338 0.14611 0.16356 0.17948 0.21046 0.21863 0.25397 0.27145 0.27604 0.29644 0.32953 0.33283 0.33987 0.35232 0.36961 0.37987 0.39262 0.40228 0.41414 0.41761 0.42448 0.44265 0.45655 0.48999 0.49611 0.51845 0.53451 0.54742 0.62849 0.64545 0.66671 0.67552 0.68335 0.73215 0.74531 0.74800 0.77749 0.82455 0.87294 0.91160 0.92422 0.93308 0.98156 1.01064 1.04611 1.07095 1.14891 1.16432 1.17880 1.28325 1.39109 1.43658 1.73980 5.88536 5.91761 5.91968 8.87275 22.24514 22.52661 22.58038 22.65263 22.69454 22.79482 31.49848 41.53109 217.78898 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 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 -100.69625 -18.78656 -14.00167 -9.95992 -9.95037 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74381 1.22405 0.97434 1.00990 1.08920 0.91751 1.79351 1.79292 1.80239 0.22750 0.22769 0.22762 0.81215 0.80352 0.91609 0.73762 0.72844 0.96360 1.13222 0.85951 0.94601 0.87947 1.10271 1.06047 1.32435 0.33577 0.24068 0.52543 1.15901 0.83145 0.80757 0.75679 0.94161 0.97461 1.24218 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AuxInfo=1/0/N:6,9,5,4,8,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClONC3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s4;s2;s1s5s7;s6s7;s5;s6;s9;s3;s3;s2;/rC:;;;;;;;;;;;;;;; 0.000000 2.995962 0.000000 5.226590 5.672675 0.000000 4.115546 4.274237 1.398663 0.000000 2.779448 3.727966 2.451289 1.424334 0.000000 4.622296 3.770560 2.458251 1.423637 2.445309 0.000000 2.794876 1.407627 4.266334 2.867683 2.463320 2.462011 0.000000 1.814943 2.425440 3.731697 2.452864 1.404548 2.807413 1.414412 0.000000 4.100483 2.488982 3.742400 2.459332 2.814920 1.408930 1.415096 2.422499 0.000000 2.884831 4.587016 2.704063 2.194007 1.095164 3.446790 3.444368 2.161862 3.909845 0.000000 5.718183 4.655757 2.704884 2.187161 3.443429 1.095926 3.447813 3.903267 2.170433 4.362882 0.000000 4.968371 2.740906 4.625686 3.449720 3.913026 2.170544 2.173970 3.420164 1.098115 5.007958 2.489525 0.000000 6.149863 6.265339 1.015002 2.106929 3.373884 2.676877 4.867003 4.554813 4.076644 3.715900 2.493085 4.787939 0.000000 5.297717 6.243070 1.014990 2.108634 2.667942 3.379795 4.864158 4.063608 4.563832 2.489832 3.716539 5.518049 1.742639 0.000000 3.984964 0.989333 6.117165 4.734878 4.440140 3.946799 1.980272 3.254536 2.546651 5.386464 4.658920 2.376077 6.581326 6.797531 0.000000 2.2230170 1.0378235 0.7075167 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2352 LenP2D= 8441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.65D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -821.521888730478 -821.567942026474 -0.046053295995 -821.690699619561 -0.122757593087 -821.690345592511 0.000354027050 -821.708211659802 -0.017866067291 -821.708629568242 -0.000417908440 -821.708660551501 -0.000030983260 -821.708664526275 -0.000003974773 -821.708637434596 0.000027091679 -821.708637406513 0.000000028083 -821.708637487687 -0.000000081174 -821.708637599480 -0.000000111793 -821.708637604614 -0.000000005134 -821.708637604645 -0.000000000031 -821.708637604668 -0.000000000022 -821.708637604672 -0.000000000005 -821.708637605 16 8.192592807191e+02 -2.920636346951e+03 7.883222081252e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19636707. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45129997e+00 8.25533476e-01 6.54389660e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 8 7 6 6 6 6 6 6 1 1 1 1 1 1 0.031216108 -0.026887250 -0.000002009 0.036113048 -0.009835974 0.000010009 0.009086955 0.001905339 0.000006411 -0.033389923 -0.008918148 -0.000012961 0.004248609 -0.010267861 0.000007102 -0.000463106 0.017973674 0.000018442 -0.008107460 0.007219547 -0.000020078 -0.020657302 0.012426036 0.000000284 -0.015476338 -0.000015781 -0.000007159 0.000760202 -0.004957338 0.000001608 -0.005258480 0.003133430 -0.000000984 0.003509062 0.006829270 0.000001646 -0.003430840 0.000191158 0.000000065 -0.003136145 -0.002211810 -0.000000711 0.004985610 0.013415709 -0.000001664 0.036113048 0.011659129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.718072012159 -821.718101192911 -0.000029180752 -821.718096078109 0.000005114802 -821.718104301805 -0.000008223696 -821.718104500163 -0.000000198358 -821.718104536518 -0.000000036355 -821.718104537813 -0.000000001295 -821.718104538081 -0.000000000268 -821.718104538143 -0.000000000062 -821.718104538145 -0.000000000002 -821.718104538 10 8.186683140613e+02 -2.902074253244e+03 7.794576159605e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19636094. IVT= 56200 IEndB= 56200 NGot= 402653184 MDV= 383958420 LenX= 383958420 LenY= 383945879 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -100.691417 -18.789823 -14.009982 -9.966268 -9.957958 -9.955874 -9.915624 -9.909932 -9.908371 -9.170335 -6.996361 -6.982384 -6.981726 -0.967710 -0.843847 -0.791762 -0.745934 -0.673918 -0.658776 -0.575655 -0.549220 -0.498805 -0.482794 -0.466009 -0.413743 -0.399526 -0.382202 -0.371415 -0.367233 -0.329685 -0.320403 -0.302033 -0.287789 -0.254513 -0.243297 -0.215672 -0.164456 -0.042172 -0.011541 -0.007468 0.033604 0.056750 0.097341 0.105715 0.116453 0.141958 0.151771 0.164412 0.196826 0.214882 0.241065 0.267899 0.272589 0.290284 0.329817 0.335102 0.340271 0.347717 0.361448 0.379894 0.390470 0.393644 0.406197 0.410487 0.421321 0.431730 0.451261 0.478041 0.492990 0.514798 0.529862 0.546686 0.611138 0.630004 0.652524 0.673846 0.676025 0.720179 0.744881 0.747587 0.768805 0.820063 0.857616 0.902790 0.912226 0.931432 0.973696 0.991634 1.048731 1.062148 1.139727 1.153065 1.172419 1.281565 1.387916 1.426373 1.727230 5.889500 5.923198 5.924381 8.826448 22.241971 22.521494 22.569978 22.633718 22.677549 22.767747 31.489851 41.521433 217.728768 137.016916 29.117002 22.047288 15.956752 15.956031 15.958105 15.955356 15.954507 15.955552 21.398233 20.478837 20.497633 20.498138 2.574462 1.835525 2.138956 2.153447 1.815800 2.004762 1.541036 1.727876 1.556614 1.347437 1.716352 1.493759 1.471925 1.483330 1.855504 1.176523 1.719699 1.429522 2.073522 1.942564 2.436157 1.629877 1.679477 1.739681 1.454194 1.788537 2.642627 1.507474 1.289341 1.310353 1.879000 1.458063 1.568610 1.578558 1.636648 2.011026 1.057114 1.371048 1.284371 1.291083 1.130178 1.401878 1.448880 1.460657 1.658275 2.068178 2.302892 2.156335 1.510259 1.863918 1.541492 2.310669 2.475654 2.123319 2.122273 1.530169 2.046500 2.254389 2.537789 2.950855 2.490282 2.869929 2.942541 2.691018 2.595889 2.898107 2.714733 2.518192 2.842601 3.129363 3.038673 2.991018 2.900474 3.002640 2.791322 2.831113 3.124529 3.079627 2.805676 2.772191 2.804474 3.199313 3.357168 5.063761 16.518497 16.573991 16.520060 34.863177 57.410458 57.407684 57.406906 57.392743 57.396767 57.382137 80.071001 105.845505 561.928822 8.186683140613D+02 PT216S 2017-06-18T00:15:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N C C C C C C H H H H H H 0.008142 -0.406618 -0.717094 0.582133 -0.432566 -0.434797 0.443355 -0.314199 -0.382509 0.248494 0.225864 0.219759 0.302160 0.302847 0.355030 0.00000 -9.95587 -9.91562 -9.90993 -9.90837 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0.00000 -0.00001 0.00001 -0.00002 0.13693 1.21907 -0.58050 -0.14232 -0.00008 -0.13435 -0.18622 -0.05674 0.44164 0.83429 -0.36073 0.43456 0.55966 0.00031 -0.14557 0.00003 -0.14169 0.00005 -0.27215 -0.24198 0.27123 -0.31944 0.00021 0.25912 0.00025 0.07326 0.16159 0.29851 -0.13787 0.00004 -0.00021 0.28016 -0.07516 0.06536 -0.10285 0.40371 -0.00062 0.51812 0.43383 -0.00010 -0.32614 -0.60433 -0.48413 1.57452 -0.02960 0.36268 -0.30457 -0.15357 -0.78896 -0.01921 -0.38055 -0.64816 0.60098 -0.13721 0.24415 -0.09828 0.02132 0.35149 0.00000 0.03205 -0.04269 -0.09545 -0.01344 -0.02367 0.03962 0.06326 0.04381 0.01816 -0.00921 -0.00614 -0.01898 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22402 0.97459 1.01029 1.08990 0.92256 1.79237 1.79265 1.80247 0.22801 0.22809 0.22789 0.79229 0.79527 0.91385 0.75868 0.76097 0.97940 1.13232 0.85942 0.95044 0.89752 1.05922 1.06442 1.32684 0.33431 0.25836 0.53222 1.15901 0.83145 0.80823 0.75543 0.94575 0.97612 1.23737 0.19458 0.22226 0.57721 1.17441 0.81417 0.76697 0.30287 0.83567 0.93239 0.79525 -0.08060 -0.26905 0.18626 1.17429 0.81415 0.74326 0.52578 0.88798 0.92916 0.82563 0.10623 0.16282 0.25776 1.17431 0.81421 0.74476 0.52624 0.91658 0.90021 0.81698 0.17123 0.08065 0.26810 1.17437 0.81408 0.76692 0.27971 0.77633 0.92111 0.85527 0.01813 -0.15696 0.20011 1.17444 0.81399 0.74158 0.68424 0.85609 0.84011 0.85467 0.03577 -0.03308 0.26135 1.17434 0.81418 0.74672 0.51858 0.90785 0.91773 0.80392 0.01704 0.13574 0.27745 0.51089 0.24335 0.51458 0.26528 0.51313 0.27097 0.49561 0.19864 0.49534 0.19651 0.48563 0.15998 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N C C C C C C H H H H H H -0.037140 -0.415078 -0.707414 0.541655 -0.427063 -0.413287 0.350931 -0.229137 -0.313545 0.245755 0.220138 0.215901 0.305747 0.308146 0.354391 0.00000 -1.61221328e+00 8.71740088e-01 4.19954988e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0978 2.2157 0.0011 4.6585 -51.5450 -48.6958 -64.1727 8.3909 -0.0038 -0.0014 3.2595 6.1087 -9.3682 8.3909 -0.0038 -0.0014 -93.4898 51.3214 0.0058 -10.2650 21.8862 0.0165 -6.5485 11.2941 0.0021 0.0028 -1026.1876 -598.2702 -68.4279 115.7075 -0.0361 129.3977 -0.0010 0.0123 0.0053 -236.3320 -229.9888 -131.9617 -0.0097 -0.0019 23.5449 0 -821.7181045 8.386E-9 3.077E-4 2.4233681,4.5416918,-6.9650599,6.2384127,-0.0028049,-0.0010061 C01[X(C6H6Cl1N1O1)] -1.6122133 0.8717401 0.00042 @ 0.000280363 -0.000269670 0.000000161 -0.000517131 0.000249145 0.000000193 -0.000227406 -0.000045201 0.000005307 0.000332791 0.000600052 -0.000002596 0.000218098 -0.000538511 -0.000000307 -0.000266352 -0.000325542 -0.000000498 0.000803553 -0.000773220 -0.000000122 -0.000543321 0.000961669 0.000000379 0.000197380 0.000319572 0.000000452 -0.000049388 0.000139467 0.000000015 0.000026925 0.000010707 0.000000166 -0.000195141 -0.000033035 0.000000261 0.000016253 -0.000015383 -0.000001573 -0.000015747 -0.000014421 -0.000001560 -0.000060877 -0.000265629 -0.000000278 137.5233 AuxInfo=1/0/N:6,9,5,4,8,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClONC3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s4;s2;s1s5s7;s6s7;s5;s6;s9;s3;s3;s2;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000077578 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H6ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 137.5233 0 1 AuxInfo=1/0/N:6,9,5,4,8,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClONC3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s4;s2;s1s5s7;s6s7;s5;s6;s9;s3;s3;s2;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-814.inp" -scrdir="/scratch/" chk=000077578-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 (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| 0.001027 0.000322 0.002463 0.000816 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -3.383183e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 482.2301798827 110 252 110 37 37 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5233 AuxInfo=1/0/N:6,9,5,4,8,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClONC3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s4;s2;s1s5s7;s6s7;s5;s6;s9;s3;s3;s2;/rC:;;;;;;;;;;;;;;; 0.000000 2.995962 0.000000 5.226590 5.672675 0.000000 4.115546 4.274237 1.398663 0.000000 2.779448 3.727967 2.451289 1.424334 0.000000 4.622296 3.770561 2.458251 1.423636 2.445310 0.000000 2.794877 1.407627 4.266333 2.867682 2.463320 2.462011 0.000000 1.814943 2.425440 3.731697 2.452864 1.404549 2.807413 1.414413 0.000000 4.100483 2.488982 3.742400 2.459332 2.814920 1.408931 1.415096 2.422500 0.000000 2.884832 4.587017 2.704062 2.194007 1.095165 3.446790 3.444368 2.161863 3.909846 0.000000 5.718183 4.655757 2.704884 2.187161 3.443430 1.095926 3.447813 3.903268 2.170432 4.362882 0.000000 4.968370 2.740906 4.625686 3.449720 3.913026 2.170544 2.173969 3.420164 1.098114 5.007958 2.489525 0.000000 6.149863 6.265340 1.015002 2.106930 3.373883 2.676877 4.867003 4.554813 4.076645 3.715900 2.493085 4.787940 0.000000 5.297717 6.243070 1.014990 2.108634 2.667941 3.379794 4.864157 4.063608 4.563832 2.489832 3.716539 5.518049 1.742638 0.000000 3.984964 0.989333 6.117165 4.734878 4.440140 3.946800 1.980272 3.254536 2.546651 5.386465 4.658920 2.376076 6.581326 6.797531 0.000000 C6H6ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.5233 AuxInfo=1/0/N:6,9,5,4,8,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClONC3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s4;s2;s1s5s7;s6s7;s5;s6;s9;s3;s3;s2;/rC:;;;;;;;;;;;;;;; 2.2230166 1.0378234 0.7075167 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= 2485 NPrTT= 12452 LenC2= 2352 LenP2D= 8441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.65D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -821.548877432649 -821.587138942362 -0.038261509713 -821.701841163688 -0.114702221327 -821.698469933919 0.003371229769 -821.716533957042 -0.018064023122 -821.717941669174 -0.001407712132 -821.717989265078 -0.000047595904 -821.717996195800 -0.000006930722 -821.718052005271 -0.000055809471 -821.718052046216 -0.000000040945 -821.718052115178 -0.000000068963 -821.718052184318 -0.000000069140 -821.718052189328 -0.000000005010 -821.718052189520 -0.000000000192 -821.718052189556 -0.000000000035 -821.718052189564 -0.000000000008 -821.718052190 16 8.186684931231e+02 -2.902074714934e+03 7.794579897389e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19636494. IVT= 56600 IEndB= 56600 NGot= 4160749568 MDV= 4142054404 LenX= 4142054404 LenY= 4142041863 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749304 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19626180. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.63D-15 2.08D-09 XBig12= 2.94D+02 1.09D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.63D-15 2.08D-09 XBig12= 6.50D+01 2.10D+00. 45 vectors produced by pass 2 Test12= 5.63D-15 2.08D-09 XBig12= 5.19D-01 1.55D-01. 45 vectors produced by pass 3 Test12= 5.63D-15 2.08D-09 XBig12= 5.37D-04 3.87D-03. 35 vectors produced by pass 4 Test12= 5.63D-15 2.08D-09 XBig12= 4.19D-08 2.30D-05. 6 vectors produced by pass 5 Test12= 5.63D-15 2.08D-09 XBig12= 5.38D-12 2.90D-07. 2 vectors produced by pass 6 Test12= 5.63D-15 2.08D-09 XBig12= 1.10D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 223 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.334 1.643 96.897 -0.002 -0.002 33.954 246.821 4.538 194.093 -0.002 -0.004 46.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT221.300S 2017-06-18T00:16:33.000+02:00 -100.69140 -18.78983 -14.00998 -9.96627 -9.95795 -9.95587 -9.91562 -9.90993 -9.90836 -9.17032 -6.99635 -6.98237 -6.98171 -0.96771 -0.84384 -0.79175 -0.74593 -0.67391 -0.65877 -0.57565 -0.54922 -0.49880 -0.48279 -0.46601 -0.41374 -0.39952 -0.38220 -0.37141 -0.36722 -0.32968 -0.32040 -0.30203 -0.28779 -0.25449 -0.24329 -0.21567 -0.16445 -0.04217 -0.01154 -0.00746 0.03360 0.05675 0.09735 0.10572 0.11647 0.14196 0.15178 0.16442 0.19682 0.21491 0.24102 0.26788 0.27275 0.29033 0.32974 0.33510 0.34029 0.34771 0.36146 0.37987 0.39047 0.39366 0.40631 0.41045 0.42134 0.43174 0.45125 0.47806 0.49297 0.51480 0.52986 0.54674 0.61112 0.62997 0.65256 0.67385 0.67598 0.72019 0.74487 0.74765 0.76881 0.82007 0.85764 0.90281 0.91224 0.93147 0.97370 0.99164 1.04873 1.06213 1.13972 1.15310 1.17240 1.28161 1.38791 1.42637 1.72722 5.88943 5.92324 5.92440 8.82645 22.24198 22.52150 22.56998 22.63372 22.67756 22.76775 31.48985 41.52143 217.72878 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N C C C C C C H H H H H H -0.037103 -0.415059 -0.707438 0.541775 -0.426992 -0.413363 0.350769 -0.229191 -0.313469 0.245732 0.220140 0.215887 0.305750 0.308155 0.354406 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O N C C C C C C -0.037103 -0.060654 -0.093533 0.541775 -0.181259 -0.193223 0.350769 -0.229191 -0.097582 0.00000 -1.75281191e+00 5.35430258e-01 4.19830337e-04 1.21334331e+02 1.64336655e+00 9.68974869e+01 -1.64413247e-03 -1.76260803e-03 3.39542775e+01 -9.8751 -4.8320 -0.0018 0.0010 0.0028 9.0326 131.2499 177.2755 208.1220 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 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 131.2492 177.2746 208.1202 289.4801 293.3232 315.4697 328.8333 347.0005 392.4704 434.0410 465.8587 490.4967 580.8816 677.1388 698.2001 755.3871 783.6941 848.8676 884.8965 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