Gaussian 09 GINC-KIMIK2024 CBGUSER 000259878 EM64L-G09RevD.01 20-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 231.57159999999988 0 1 AuxInfo=1/0/N:12,13,9,10,15,8,11,7,16,14,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27ClO1OO1NNC3CC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s5;s6;s7;s7;;s9s11;s10s11;s2s5s6;s1s8;s3s4s11;s8;s8;s9;s10;s5;s6;s12;s13;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23223.inp" -scrdir="/scratch/" chk=000259878.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259878 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 13 15 15 15 14 16 27 16 7 14 21 8 14 22 9 10 15 17 18 12 19 13 20 12 13 16 23 24 25 26 1.7915 1.2177 1.3843 0.9941 1.2112 1.4239 1.4251 1.0234 1.4831 1.4196 1.0219 1.4081 1.4155 1.5265 1.1212 1.116 1.3901 1.0973 1.3902 1.0872 1.4077 1.4056 1.4688 1.0956 1.095 1.1087 1.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 7 7 14 8 8 14 5 5 9 6 6 6 15 15 17 7 7 12 7 7 13 12 12 13 9 9 11 10 10 11 2 2 5 1 1 1 8 8 25 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 27 14 21 21 14 22 22 9 10 10 15 17 18 17 18 18 12 19 19 13 20 20 13 16 16 11 23 23 11 24 24 5 6 6 8 25 26 25 26 26 4 11 11 111.9157 124.9678 115.9116 118.817 116.7305 114.0535 119.6801 122.7987 116.7716 120.4241 112.8996 109.0444 107.277 109.395 110.9737 107.0579 119.464 120.5 120.0357 119.4795 120.9342 119.5863 119.8981 118.554 121.548 120.4417 120.1949 119.3634 120.2922 120.338 119.3697 123.8372 122.3206 113.7539 109.0965 107.7838 107.8825 112.2096 111.6929 108.0106 118.5995 111.6824 129.7181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 14 14 21 21 7 7 21 21 14 14 14 22 22 22 8 8 22 22 5 5 10 10 5 5 9 9 6 6 6 17 17 17 18 18 18 7 7 19 19 7 7 20 20 13 13 16 16 12 12 16 16 12 12 13 13 3 3 5 5 5 5 5 5 5 5 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 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 16 16 7 7 7 7 14 14 14 14 8 8 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 4 11 9 10 9 10 2 6 2 6 15 17 18 15 17 18 2 5 2 5 12 19 12 19 13 20 13 20 1 25 26 1 25 26 1 25 26 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 3 4 3 4 -0.0263 179.9914 3.6901 -177.163 177.26 -3.5931 -1.3071 175.3388 -174.7052 1.9407 -82.5339 39.2809 154.8978 63.7619 -174.4232 -58.8063 -12.616 170.6807 -156.9373 26.3594 178.9129 -1.3221 -0.2038 179.5611 -178.9435 0.9941 0.2249 -179.8375 -61.5565 57.8149 179.271 176.8264 -63.8022 57.6539 58.9212 178.2926 -60.2513 0.0436 -179.9889 -179.7224 0.2451 -0.0852 179.9412 179.9763 0.0028 0.0948 -179.873 -179.9517 0.0805 -0.0732 179.9006 179.9746 -0.0516 -179.8445 0.1757 0.1083 -179.8715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 162 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6307 LenP2D= 20630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.53D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00429 0.00580 0.00786 0.01178 0.01346 0.01366 0.01560 0.01734 0.01788 0.01899 0.01932 0.02036 0.02042 0.02095 0.02111 0.02134 0.02140 0.04328 0.05143 0.05382 0.05531 0.05856 0.05986 0.09392 0.12846 0.15520 0.15720 0.15961 0.15999 0.16000 0.16008 0.16012 0.16065 0.16093 0.21026 0.21951 0.22047 0.22464 0.22879 0.22978 0.23639 0.24094 0.24959 0.24999 0.25178 0.25464 0.27595 0.30107 0.31817 0.32187 0.32740 0.32958 0.33604 0.34170 0.34245 0.34639 0.35063 0.35488 0.37024 0.40457 0.41368 0.41580 0.42385 0.43795 0.43919 0.44226 0.44612 0.45707 0.47620 0.48433 0.49135 0.56426 0.79586 0.98576 RFO step: Lambda=-1.87047985D-08. 1 2 0.00110289 0.00000094 0.00000055 0.00000035 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 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 3.59864 2.39450 2.66483 1.87910 2.37491 2.67436 2.66351 1.93252 2.76564 2.63835 1.93159 2.69131 2.69394 2.88860 2.09132 2.09061 2.65464 2.06135 2.65048 2.07447 2.68274 2.68338 2.79558 2.06938 2.06586 2.07728 2.07851 1.88857 2.23335 2.00631 2.04351 2.11114 2.03984 2.12737 2.15425 2.04267 2.08626 1.96891 1.86059 1.92872 1.89985 1.91595 1.88716 2.08203 2.08220 2.11895 2.10503 2.09050 2.08765 2.07913 2.07165 2.13241 2.11798 2.09815 2.06705 2.09593 2.10471 2.08254 2.17038 2.13900 1.97380 1.91578 1.83576 1.83392 1.96609 1.95763 1.94561 2.11278 1.96631 2.20410 -0.00013 3.14150 -0.01018 3.13089 3.12502 -0.01710 0.02480 -3.12139 -3.11028 0.02671 -2.00418 0.08011 2.12682 1.03388 3.11817 -1.11831 -0.01812 3.12798 -3.05092 0.09518 3.13990 -0.00286 -0.00116 3.13928 -3.14044 0.00004 0.00065 3.14113 -1.08348 0.95573 -3.11526 3.13827 -1.10570 1.10650 1.07578 3.11499 -0.95600 0.00084 3.14124 -3.13957 0.00083 0.00021 3.14140 -3.14028 0.00092 0.00001 -3.14042 3.14104 0.00062 -0.00053 3.14145 -3.14155 0.00044 3.14089 -0.00066 -0.00128 3.14036 0.00001 -0.00003 -0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00000 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 -0.00005 -0.00004 -0.00007 -0.00003 -0.00008 0.00010 0.00002 0.00000 0.00009 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00007 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00002 -0.00006 0.00008 -0.00007 0.00001 0.00007 0.00000 -0.00004 0.00004 -0.00003 0.00016 -0.00014 0.00004 0.00002 -0.00006 0.00001 -0.00004 0.00004 -0.00006 0.00004 0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00004 -0.00003 0.00004 0.00000 -0.00004 0.00004 -0.00007 0.00002 0.00000 0.00000 0.00005 0.00001 0.00002 -0.00008 -0.00003 0.00003 0.00000 0.00000 -0.00005 0.00122 0.00108 0.00072 0.00059 -0.00048 -0.00056 0.00003 -0.00006 0.00092 0.00106 0.00101 0.00110 0.00124 0.00119 -0.00009 -0.00001 -0.00027 -0.00019 -0.00025 -0.00037 -0.00011 -0.00023 0.00024 0.00034 0.00011 0.00021 -0.00055 -0.00055 -0.00062 -0.00076 -0.00076 -0.00084 -0.00073 -0.00073 -0.00080 -0.00001 0.00010 0.00012 0.00022 0.00000 0.00000 -0.00010 -0.00010 0.00012 0.00001 0.00009 -0.00001 -0.00011 -0.00011 -0.00008 -0.00008 -0.00006 -0.00011 -0.00008 -0.00013 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00007 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00003 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00007 -0.00001 -0.00004 0.00000 0.00005 -0.00008 0.00006 0.00001 0.00004 -0.00001 -0.00002 -0.00008 0.00007 0.00085 0.00071 0.00079 0.00064 -0.00060 -0.00045 -0.00054 -0.00038 0.00050 0.00052 0.00051 0.00083 0.00084 0.00084 -0.00040 -0.00055 -0.00074 -0.00089 -0.00010 -0.00017 0.00005 -0.00002 0.00017 0.00016 0.00003 0.00002 0.00044 0.00036 0.00036 0.00048 0.00040 0.00040 0.00046 0.00038 0.00038 -0.00007 -0.00008 0.00001 0.00000 -0.00011 -0.00001 -0.00009 0.00000 -0.00001 0.00000 0.00004 0.00005 0.00009 0.00000 0.00005 -0.00005 -0.00015 0.00001 -0.00010 0.00005 -0.00004 -0.00002 -0.00007 -0.00002 -0.00005 0.00010 0.00000 0.00000 0.00009 0.00000 -0.00003 -0.00001 -0.00001 -0.00006 -0.00005 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00006 0.00001 -0.00006 0.00005 0.00000 -0.00002 0.00007 0.00000 -0.00004 0.00004 -0.00003 0.00011 -0.00011 0.00008 0.00000 -0.00005 0.00000 -0.00005 0.00005 -0.00006 0.00006 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00004 -0.00004 0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00010 -0.00007 0.00008 -0.00006 0.00000 0.00002 -0.00002 -0.00008 0.00002 0.00207 0.00179 0.00151 0.00123 -0.00108 -0.00101 -0.00051 -0.00044 0.00142 0.00158 0.00153 0.00193 0.00208 0.00203 -0.00049 -0.00056 -0.00101 -0.00108 -0.00034 -0.00054 -0.00005 -0.00025 0.00042 0.00050 0.00015 0.00023 -0.00011 -0.00019 -0.00026 -0.00028 -0.00036 -0.00043 -0.00027 -0.00035 -0.00042 -0.00007 0.00002 0.00013 0.00022 -0.00011 -0.00002 -0.00019 -0.00010 0.00011 0.00002 0.00013 0.00004 -0.00002 -0.00011 -0.00004 -0.00013 -0.00021 -0.00010 -0.00019 -0.00008 3.59860 2.39448 2.66476 1.87908 2.37486 2.67447 2.66352 1.93252 2.76573 2.63835 1.93157 2.69130 2.69392 2.88854 2.09127 2.09062 2.65461 2.06135 2.65049 2.07445 2.68276 2.68338 2.79555 2.06938 2.06586 2.07728 2.07852 1.88862 2.23336 2.00625 2.04356 2.11114 2.03982 2.12744 2.15425 2.04263 2.08630 1.96888 1.86070 1.92861 1.89993 1.91594 1.88711 2.08203 2.08216 2.11900 2.10498 2.09056 2.08765 2.07911 2.07169 2.13239 2.11798 2.09819 2.06702 2.09597 2.10471 2.08250 2.17037 2.13900 1.97381 1.91574 1.83575 1.83403 1.96603 1.95771 1.94555 2.11278 1.96632 2.20408 -0.00022 3.14152 -0.00810 3.13268 3.12653 -0.01587 0.02372 -3.12240 -3.11079 0.02627 -2.00276 0.08169 2.12835 1.03580 3.12025 -1.11628 -0.01861 3.12742 -3.05193 0.09410 3.13955 -0.00340 -0.00121 3.13902 -3.14002 0.00054 0.00079 3.14136 -1.08359 0.95554 -3.11552 3.13799 -1.10606 1.10606 1.07551 3.11464 -0.95642 0.00076 3.14126 -3.13944 0.00106 0.00009 3.14138 -3.14047 0.00082 0.00012 -3.14040 3.14117 0.00065 -0.00055 3.14134 -3.14158 0.00031 3.14068 -0.00076 -0.00147 3.14028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.004298 0.001103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.655508e-08 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 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 13 15 15 15 14 16 27 16 7 14 21 8 14 22 9 10 15 17 18 12 19 13 20 12 13 16 23 24 25 26 1.9043 1.2671 1.4102 0.9944 1.2567 1.4152 1.4095 1.0226 1.4635 1.3962 1.0222 1.4242 1.4256 1.5286 1.1067 1.1063 1.4048 1.0908 1.4026 1.0978 1.4196 1.42 1.4794 1.0951 1.0932 1.0993 1.0999 -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 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 16 7 7 14 8 8 14 5 5 9 6 6 6 15 15 17 7 7 12 7 7 13 12 12 13 9 9 11 10 10 11 2 2 5 1 1 1 8 8 25 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 27 14 21 21 14 22 22 9 10 10 15 17 18 17 18 18 12 19 19 13 20 20 13 16 16 11 23 23 11 24 24 5 6 6 8 25 26 25 26 26 4 11 11 108.2069 127.9615 114.9531 117.0845 120.9595 116.8743 121.8894 123.4294 117.0365 119.5341 112.8102 106.6042 110.5073 108.8532 109.7757 108.1263 119.2914 119.3014 121.4072 120.6095 119.7771 119.6134 119.1252 118.697 122.1778 121.3516 120.2149 118.4335 120.0881 120.591 119.3209 124.3534 122.5556 113.0905 109.7664 105.1813 105.0761 112.6489 112.164 111.4753 121.0535 112.661 126.2855 -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 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 27 27 14 14 21 21 7 7 21 21 14 14 14 22 22 22 8 8 22 22 5 5 10 10 5 5 9 9 6 6 6 17 17 17 18 18 18 7 7 19 19 7 7 20 20 13 13 16 16 12 12 16 16 12 12 13 3 3 5 5 5 5 5 5 5 5 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 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 16 16 7 7 7 7 14 14 14 14 8 8 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 4 11 9 10 9 10 2 6 2 6 15 17 18 15 17 18 2 5 2 5 12 19 12 19 13 20 13 20 1 25 26 1 25 26 1 25 26 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 3 4 3 -0.0076 179.9948 -0.5831 179.3866 179.0506 -0.9797 1.4209 -178.8425 -178.206 1.5305 -114.831 4.5902 121.858 59.2368 178.658 -64.0742 -1.0381 179.2199 -174.8048 5.4532 179.9028 -0.1636 -0.0662 179.8673 -179.934 0.0022 0.037 179.9732 -62.0788 54.7593 -178.491 179.8098 -63.3522 63.3976 61.6375 178.4755 -54.7748 0.0479 179.9799 -179.8841 0.0478 0.0118 179.9889 -179.9246 0.0526 0.0005 -179.9326 179.9684 0.0353 -0.0306 179.9919 -179.9974 0.0252 179.9598 -0.0376 -0.0733 -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 0 0 231.57159999999988 AuxInfo=1/0/N:12,13,9,10,15,8,11,7,16,14,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27ClO1OO1NNC3CC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s5;s6;s7;s7;;s9s11;s10s11;s2s5s6;s1s8;s3s4s11;s8;s8;s9;s10;s5;s6;s12;s13;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.663998 0.000000 10.867307 7.558719 0.000000 10.889352 7.038922 2.233489 0.000000 4.862801 2.333705 6.339498 6.521601 0.000000 3.124670 2.312220 8.701151 8.691294 2.382451 0.000000 6.131357 2.923463 4.966636 5.109078 1.423926 3.739686 0.000000 2.707212 2.765535 9.937533 9.699117 3.734328 1.483054 4.988163 0.000000 6.759299 2.798633 4.789488 4.319217 2.486432 4.405504 1.408060 5.383471 0.000000 7.019649 4.320090 4.107353 4.846315 2.418061 4.781391 1.415511 6.151824 2.450496 0.000000 8.765499 5.207548 2.361408 2.428599 4.218349 6.507487 2.795906 7.663484 2.428315 2.424869 0.000000 8.073125 4.130884 3.661116 2.931541 3.740538 5.786994 2.416697 6.767790 1.390069 2.808635 1.407683 0.000000 8.291694 5.276360 2.717173 3.661266 3.697411 6.077361 2.423482 7.390827 2.812706 1.390233 1.405644 2.435161 0.000000 4.095375 1.217654 7.467442 7.312380 1.425114 1.419606 2.526760 2.471575 3.004407 3.767449 5.202695 4.392487 4.943848 0.000000 1.791510 3.401023 10.416120 10.116658 4.409080 2.508262 5.581845 1.526474 5.897700 6.735536 8.155742 7.235931 7.930288 3.239726 0.000000 10.180185 6.553597 1.384310 1.211190 5.687100 7.965321 4.264345 9.089310 3.756612 3.779023 1.468832 2.472985 2.508746 6.641145 9.547921 0.000000 3.705975 2.436953 9.911307 9.453381 4.012051 2.131095 5.078264 1.121162 5.209125 6.359513 7.583519 6.550628 7.493319 2.614918 2.173426 8.955741 0.000000 2.905330 3.759985 10.760831 10.625337 4.476663 2.104296 5.802596 1.116019 6.312700 6.868653 8.530164 7.699115 8.159238 3.347783 2.189789 9.971628 1.799049 0.000000 6.403542 2.077600 5.770462 4.999481 2.747925 4.106103 2.180570 4.823763 1.097252 3.447239 3.422958 2.159434 3.909949 2.702299 5.303235 4.631705 4.483384 5.806025 0.000000 6.887265 4.854152 4.733627 5.784219 2.637696 4.799719 2.183565 6.250608 3.439598 1.087223 3.407471 3.895847 2.146474 4.061700 6.853786 4.652882 6.617722 6.841600 4.351841 0.000000 4.800830 3.220941 6.635015 7.121427 1.023390 2.522844 2.085298 3.992698 3.370749 2.533007 4.726527 4.501755 3.919638 2.117607 4.691727 6.175440 4.478611 4.544164 3.753707 2.305801 0.000000 2.784391 3.188581 8.862533 9.081316 2.581189 1.021864 4.001664 2.116375 4.905089 4.810041 6.791217 6.244764 6.171922 2.120396 2.811682 8.258921 3.015692 2.440017 4.783117 4.613598 2.335284 0.000000 8.711697 4.567343 4.024946 2.639480 4.640329 6.487109 3.414378 7.307924 2.159784 3.904159 2.166681 1.095631 3.423877 5.069004 7.720324 2.668158 6.955176 8.277448 2.490331 4.991340 5.479751 7.044609 0.000000 9.067436 6.322238 2.349867 3.938188 4.577504 6.941208 3.421959 8.309094 3.907609 2.160935 2.164406 3.423674 1.095009 5.900607 8.847035 2.727464 8.476455 9.024655 5.004841 2.480121 4.617148 6.928582 4.321076 0.000000 2.377399 2.989323 9.762235 9.354044 4.133327 2.791030 5.113959 2.199724 5.271242 6.306232 7.506112 6.541746 7.396867 3.029498 1.108701 8.845770 2.566334 3.126816 4.646860 6.550115 4.580704 3.174975 6.962058 8.342798 0.000000 2.377409 4.164375 11.389266 10.961452 5.450726 3.470877 6.585059 2.191791 6.779810 7.786943 9.097863 8.097210 8.953003 4.199903 1.106750 10.462983 2.517635 2.555846 6.077412 7.940653 5.769028 3.824125 8.487791 9.895093 1.792458 0.000000 11.820422 8.446503 0.994122 2.339395 7.315187 9.668129 5.929645 10.881779 5.655578 5.101227 3.242250 4.437059 3.710999 8.413004 11.343362 1.982897 10.820977 11.719008 6.586471 5.714898 7.627767 9.847351 4.618919 3.293082 10.659497 12.300012 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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 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 -100.70601 -18.79365 -18.75306 -18.75292 -14.05376 -14.03795 -10.04640 -10.02517 -9.96967 -9.96475 -9.95951 -9.91888 -9.91734 -9.91647 -9.91331 -9.90406 -9.18657 -7.01183 -6.99873 -6.99817 -1.02325 -1.00327 -0.93412 -0.88294 -0.86000 -0.80431 -0.78949 -0.70981 -0.69313 -0.67813 -0.61914 -0.58897 -0.57471 -0.54793 -0.54067 -0.52253 -0.49669 -0.47163 -0.44968 -0.42790 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4.726324 6.201630 4.352639 4.431040 3.749913 2.275487 0.000000 2.843063 3.254842 8.851286 9.069773 2.527576 1.022155 3.938243 2.130517 4.922360 4.698407 6.766266 6.255278 6.086269 2.121759 2.800643 8.244764 2.985818 2.535638 4.841509 4.439138 2.204345 0.000000 9.509567 4.712555 4.058031 2.581732 4.665174 6.553216 3.438829 7.487929 2.172755 3.909118 2.166788 1.095067 3.432694 5.161452 8.410773 2.672438 7.017698 8.206839 2.524351 5.006872 5.490176 7.088783 0.000000 9.371663 6.430359 2.415960 4.015564 4.594884 6.903091 3.450831 8.309471 3.935113 2.173227 2.175273 3.437066 1.093203 5.928429 9.114543 2.759401 8.423630 8.888623 5.025868 2.501401 4.610139 6.810934 4.330118 0.000000 2.435397 3.759823 10.495572 10.252086 4.508220 2.759782 5.664403 2.199778 6.115323 6.712797 8.267532 7.437518 7.936819 3.495232 1.099251 9.667243 2.550837 3.104132 5.631394 6.733157 4.674955 3.102052 7.992961 8.789469 0.000000 2.434299 4.607914 11.903046 11.587799 5.649401 3.451029 6.908804 2.194289 7.327835 8.016744 9.610444 8.704615 9.291384 4.455846 1.099901 11.034260 2.544463 2.504084 6.728720 8.003331 5.781572 3.811258 9.214037 10.164717 1.817530 0.000000 12.392335 8.596981 0.994379 2.372816 7.380765 9.707268 6.000865 10.988660 5.694108 5.172410 3.253120 4.444774 3.770315 8.502006 11.837480 1.963064 10.847274 11.633366 6.619005 5.812845 7.682641 9.827713 4.593983 3.381447 11.403230 12.819377 0.000000 1.6634559 0.1331971 0.1257644 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6240 LenP2D= 20333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.91D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1181.61899150635 -1181.48737829983 0.131613206515 -1181.84123519295 -0.353856893120 -1181.86641439247 -0.025179199518 -1181.94224281423 -0.075828421765 -1181.95157815107 -0.009335336840 -1181.95274396765 -0.001165816572 -1181.95286390785 -0.000119940202 -1181.95287702830 -0.000013120452 -1181.95293950091 -0.000062472607 -1181.95293924992 0.000000250991 -1181.95293965963 -0.000000409714 -1181.95293974656 -0.000000086931 -1181.95293976327 -0.000000016713 -1181.95293976476 -0.000000001487 -1181.95293976482 -0.000000000058 -1181.95293976484 -0.000000000018 -1181.95293976 17 1.177921374874e+03 -4.998169192159e+03 1.529571870599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29515158e+00 -1.27377112e+00 4.22202289e-01 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 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.012365896 -0.034026709 -0.014689553 -0.005239040 0.064449460 -0.008793653 -0.009504723 -0.030104037 0.003464180 -0.019664914 0.068819825 -0.012850683 0.003236654 0.007613759 0.001042822 -0.003192030 0.010066685 -0.007692928 0.018190109 -0.010682837 0.001702144 -0.001905753 0.004586161 0.017072191 0.008621515 0.016308234 -0.001331358 0.001239200 0.001387324 -0.000002327 -0.005155776 0.006661527 -0.001633148 -0.006202597 0.005600275 -0.001461219 -0.007469194 -0.011186265 0.001058290 0.008353675 -0.069436880 0.013755565 -0.007358794 0.034780704 0.002543221 0.013580310 -0.044831029 0.008418450 -0.000561634 -0.010585824 -0.004333138 -0.002999308 0.002642045 -0.005972249 -0.002539599 -0.005730555 0.000416127 0.003440835 -0.005462538 0.001090051 0.001133671 0.001828780 -0.000143971 -0.001528285 -0.003333027 0.001601980 -0.000779379 -0.000831831 0.000025490 0.000490544 0.001662306 -0.000164839 0.001756793 -0.001917957 0.004978622 -0.001921957 -0.002369897 0.002099605 0.003613780 0.004092299 -0.000199673 0.069436880 0.016755395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1181.96886614501 -1181.96888286333 -0.000016718319 -1181.96888282000 0.000000043329 -1181.96888293516 -0.000000115161 -1181.96888296894 -0.000000033786 -1181.96888297482 -0.000000005872 -1181.96888297512 -0.000000000309 -1181.96888297521 -0.000000000084 -1181.96888297519 0.000000000023 -1181.96888298 9 1.177305381970e+03 -4.951661114274e+03 1.506633385586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -100.703845 -18.803720 -18.757446 -18.748837 -14.060276 -14.045143 -10.049817 -10.030861 -9.975342 -9.975007 -9.962848 -9.925204 -9.923078 -9.922244 -9.917705 -9.909952 -9.182510 -7.007979 -6.995018 -6.994437 -1.007374 -0.980137 -0.926452 -0.886504 -0.864313 -0.790054 -0.780349 -0.713693 -0.691156 -0.685567 -0.624512 -0.590585 -0.578650 -0.559162 -0.541057 -0.525148 -0.499343 -0.471832 -0.459216 -0.428562 -0.420282 -0.413794 -0.405385 -0.399548 -0.396647 -0.391756 -0.387336 -0.379915 -0.369621 -0.357179 -0.345205 -0.339993 -0.332548 -0.312044 -0.286428 -0.274901 -0.269657 -0.268127 -0.240442 -0.236116 -0.232201 -0.227345 -0.207792 -0.085465 -0.048492 -0.047472 -0.019270 0.017384 0.020062 0.044220 0.070538 0.086810 0.087906 0.091501 0.105332 0.107258 0.132994 0.141510 0.150357 0.151758 0.157945 0.168196 0.169503 0.174582 0.183048 0.204966 0.211434 0.225958 0.232688 0.241992 0.255497 0.258239 0.271487 0.275724 0.281780 0.288741 0.302643 0.307042 0.316323 0.320790 0.328409 0.338569 0.344886 0.354140 0.360038 0.373402 0.375727 0.384424 0.397221 0.402798 0.416122 0.423665 0.425535 0.432671 0.433173 0.462881 0.486282 0.492577 0.497581 0.504809 0.531997 0.544210 0.585693 0.593900 0.610183 0.615555 0.622020 0.634610 0.641326 0.656343 0.659414 0.685652 0.691625 0.698706 0.711704 0.772027 0.782859 0.796443 0.797637 0.802319 0.823071 0.827325 0.837579 0.860755 0.882235 0.902546 0.918554 0.940414 0.947926 0.962966 0.983737 1.014153 1.036688 1.050248 1.059016 1.080631 1.092753 1.112280 1.126072 1.161060 1.213311 1.232847 1.307266 1.369951 1.378912 1.425963 1.472518 1.582181 1.691441 1.727145 5.886077 5.897427 5.909873 8.626000 22.254347 22.374772 22.464014 22.475590 22.564713 22.567619 22.579382 22.642143 22.716543 22.769140 31.448588 31.494504 41.465363 41.534591 41.550341 217.496702 137.017163 29.116367 29.117270 29.117694 22.044900 22.046129 15.960221 15.956931 15.958007 15.957330 15.958385 15.953887 15.954394 15.954740 15.954349 15.954103 21.398290 20.480148 20.496867 20.497778 2.502689 2.325772 2.847297 2.197064 1.927255 1.731735 2.273158 1.833881 1.615044 1.984503 1.792001 1.692304 1.578005 1.616600 1.721995 1.569673 1.274019 1.527666 1.382405 1.432403 1.624970 1.600606 1.379519 1.595228 1.698094 1.487005 1.428120 1.424310 2.099621 1.781576 1.681568 1.345539 2.083965 1.518438 1.581413 2.307725 2.309888 2.323111 1.287659 1.922912 2.370934 2.454871 1.625196 1.891952 1.399715 2.408048 2.237939 1.328659 2.099408 1.578428 1.540234 1.366810 1.404573 1.145981 1.724254 1.871612 1.412013 2.034020 1.520269 1.480947 1.510598 1.384112 1.558673 2.033410 1.621803 1.382634 1.667423 1.136241 1.578046 1.164747 1.419028 1.598665 1.397133 1.709556 1.419900 1.395950 2.007764 1.955926 1.568523 1.398688 1.704094 2.236141 1.610472 1.744134 2.050931 1.888919 1.557351 2.544859 2.162936 1.977725 1.992861 1.506496 2.476868 1.558257 2.086949 2.243606 2.678296 1.553359 2.966546 2.288517 2.391035 2.445703 2.776706 2.814500 2.517709 2.735075 2.655383 2.584609 2.264000 2.184442 2.584748 2.431085 3.134882 2.705436 3.111084 2.790514 2.671823 2.698815 2.763855 2.759382 2.860076 3.124612 2.698028 2.636658 2.871348 2.919166 2.863042 3.031927 2.949098 2.942150 2.931208 2.846153 2.880675 2.886031 2.754353 2.777432 2.769121 2.748595 2.750635 2.864156 2.780165 2.694184 2.799590 3.533575 2.977740 3.559609 3.475163 4.827433 4.961351 5.180763 16.521876 16.542824 16.544291 34.751339 57.411211 57.395208 57.407909 57.406465 57.406905 57.403098 57.381036 57.390409 57.398758 57.382405 80.072416 80.073365 105.853819 105.846585 105.841350 561.687635 1.177305381970D+03 PT2134.100S 2018-02-20T14:54:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O O N N C C C C C C C C C C H H H H H H H H H H H -0.023078 -0.250969 -0.456833 -0.230558 -0.502533 -0.389827 0.492031 -0.372076 -0.321234 -0.452411 0.258370 -0.382884 -0.307795 0.289556 -0.593718 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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 H 1S 2S 18 H 1S 2S 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 26 H 1S 2S 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|18 H 1S|2S|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|26 H 1S|2S|27 H 1S|2S 0.74383 1.22404 0.97387 1.01266 1.07952 0.93163 1.80067 1.78403 1.80272 0.22801 0.22921 0.22790 0.89072 0.68045 0.91650 0.95221 0.60829 0.99445 1.13250 0.85922 0.97082 0.85837 1.29446 1.01578 1.07759 0.44852 0.22380 0.41082 1.13236 0.85939 0.95201 0.89348 1.02322 1.15018 1.27121 0.25003 0.39320 0.52296 1.13253 0.85916 0.97513 0.85725 1.24744 1.09849 1.02825 0.39735 0.27828 0.38276 1.15909 0.83119 0.81894 0.74441 0.96567 0.97506 1.19059 0.15467 0.15563 0.48940 1.15910 0.83126 0.81770 0.70824 0.94172 0.97127 1.21149 0.10720 0.15856 0.50265 1.17443 0.81409 0.77057 0.30625 0.81187 0.96005 0.78542 -0.09153 -0.21330 0.19097 1.17428 0.81431 0.73225 0.60885 0.81948 0.92055 0.90954 0.04110 0.19240 0.11419 1.17433 0.81407 0.75039 0.55635 0.93561 0.92474 0.77143 0.04484 0.12417 0.23492 1.17432 0.81411 0.74504 0.55320 0.92050 0.91046 0.80297 0.12132 0.12877 0.26943 1.17430 0.81402 0.75241 0.43576 0.88130 0.92561 0.81999 -0.07034 -0.23891 0.24097 1.17441 0.81396 0.75449 0.58468 0.92524 0.95006 0.72547 0.06493 0.14373 0.21938 1.17441 0.81401 0.75531 0.55891 0.93061 0.93993 0.73379 0.05599 0.12920 0.21650 1.17448 0.81444 0.79281 0.11714 0.85025 0.86036 0.78310 0.09992 0.05395 0.15426 1.17449 0.81410 0.73856 0.75958 0.93473 0.69832 0.94220 0.21438 0.10027 0.17501 1.17464 0.81386 0.80636 0.23669 0.90916 0.80215 0.72844 0.14130 0.10183 0.18133 0.50021 0.22817 0.51093 0.24110 0.50455 0.18354 0.51517 0.26449 0.49835 0.20541 0.49195 0.20835 0.51010 0.21973 0.51164 0.21462 0.50857 0.21022 0.50906 0.21969 0.47314 0.14495 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 26 27 Cl O O O N N C C C C C C C C C C H H H H H H H H H H H -0.080701 -0.291883 -0.448040 -0.256656 -0.484642 -0.409195 0.491168 -0.326957 -0.330840 -0.440114 0.264889 -0.356353 -0.308655 0.299295 -0.551648 0.104251 0.271622 0.247974 0.311910 0.220334 0.296243 0.299704 0.270172 0.273740 0.281216 0.271255 0.381909 0.00000 1.34044361e+00 -1.29605969e+00 1.85788969e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4071 -3.2943 0.4722 4.7627 -97.0355 -100.3031 -102.6101 14.4963 2.9111 -2.8347 2.9474 -0.3202 -2.6271 14.4963 2.9111 -2.8347 -179.5277 13.6296 -2.1869 -37.9137 19.1119 15.4958 -45.8188 14.8010 3.3320 -15.4458 -8737.2542 -725.6261 -220.3338 1054.4349 229.3656 193.1574 -46.3632 83.3542 -40.9637 -1770.0972 -1560.2714 -173.5225 -49.8746 29.3322 76.6174 0 -1181.968883 6.255E-9 1.388E-5 2.1912982,-0.2380776,-1.9532207,10.777619,2.1643602,-2.1075493 C01 [X(C10H11Cl1N2O3)] 1.3404436 -1.2960597 0.185789 @ -0.000002318 -0.000012906 0.000011607 0.000001244 -0.000025139 -0.000006313 0.000001661 0.000015975 -0.000003877 0.000022782 -0.000032365 -0.000013151 0.000028918 -0.000013348 -0.000014759 -0.000013540 -0.000021408 -0.000015411 -0.000036635 0.000014821 0.000018169 0.000010850 0.000023209 -0.000025691 -0.000002761 0.000000300 -0.000021739 0.000017693 -0.000011205 0.000013189 -0.000006176 -0.000004369 -0.000003922 0.000010502 0.000002249 -0.000008288 -0.000000513 0.000006985 0.000000731 0.000002369 0.000040529 0.000008407 -0.000001141 -0.000003937 0.000021711 -0.000035440 0.000018409 0.000004254 0.000005523 -0.000000431 0.000006477 0.000003622 0.000004056 -0.000000742 0.000000513 -0.000001552 -0.000004572 -0.000004834 0.000003846 0.000016921 -0.000005510 0.000001944 -0.000004585 0.000001041 0.000007275 0.000031518 -0.000002263 -0.000001016 -0.000014387 -0.000001997 0.000000608 0.000009583 0.000000195 -0.000007060 0.000001361 -0.000001162 0.000001788 -0.000006799 0.000007375 -0.000007256 0.000000308 231.57159999999988 AuxInfo=1/0/N:12,13,9,10,15,8,11,7,16,14,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27ClO1OO1NNC3CC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s5;s6;s7;s7;;s9s11;s10s11;s2s5s6;s1s8;s3s4s11;s8;s8;s9;s10;s5;s6;s12;s13;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000259878 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H11ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.57159999999988 0 1 AuxInfo=1/0/N:12,13,9,10,15,8,11,7,16,14,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27ClO1OO1NNC3CC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s5;s6;s7;s7;;s9s11;s10s11;s2s5s6;s1s8;s3s4s11;s8;s8;s9;s10;s5;s6;s12;s13;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23939.inp" -scrdir="/scratch/" chk=000259878-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259878 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000118 0.000036 0.042698 0.016100 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.074941e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1085.7534458044 190 440 190 63 63 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 27 27 27 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 0 0 231.57159999999988 AuxInfo=1/0/N:12,13,9,10,15,8,11,7,16,14,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27ClO1OO1NNC3CC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s5;s6;s7;s7;;s9s11;s10s11;s2s5s6;s1s8;s3s4s11;s8;s8;s9;s10;s5;s6;s12;s13;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.245797 0.000000 11.423193 7.743887 0.000000 11.590323 7.148594 2.323006 0.000000 5.199316 2.368084 6.422958 6.545348 0.000000 3.205445 2.336407 8.757046 8.715010 2.340807 0.000000 6.565118 2.995973 5.059626 5.142982 1.415212 3.708771 0.000000 2.816354 2.837136 10.061131 9.814839 3.716169 1.463512 5.005578 0.000000 7.414534 2.910409 4.867554 4.318302 2.500370 4.437580 1.424181 5.496900 0.000000 7.320466 4.399450 4.183225 4.886178 2.422644 4.733425 1.425570 6.136408 2.462143 0.000000 9.347879 5.349294 2.405110 2.443046 4.253746 6.532664 2.840335 7.764264 2.462512 2.445508 0.000000 8.763865 4.264842 3.714633 2.914060 3.761465 5.826803 2.441173 6.900920 1.404773 2.814233 1.419642 0.000000 8.687658 5.392255 2.780653 3.712439 3.719511 6.058635 2.456757 7.421148 2.841956 1.402573 1.419986 2.448280 0.000000 4.495242 1.267118 7.579935 7.373185 1.409471 1.396156 2.538394 2.488651 3.067814 3.775636 5.276389 4.468001 4.984233 0.000000 1.904319 3.887229 10.908149 10.706946 4.640080 2.492585 5.922465 1.528581 6.447568 6.975784 8.654042 7.825841 8.267145 3.540141 0.000000 10.809908 6.707588 1.410167 1.256750 5.732972 8.003796 4.319065 9.211445 3.797526 3.814899 1.479355 2.494147 2.538161 6.727729 10.092391 0.000000 3.803190 2.316127 9.962385 9.463969 3.895786 2.071777 4.998478 1.106678 5.197986 6.278024 7.594447 6.572735 7.455224 2.503348 2.157450 8.989710 0.000000 3.001598 3.611437 10.698372 10.508490 4.351641 2.121365 5.665352 1.106302 6.211687 6.729568 8.433466 7.607041 8.036204 3.227696 2.169049 9.883511 1.791771 0.000000 7.153461 2.188236 5.847117 4.992719 2.747318 4.160908 2.176875 4.981060 1.090822 3.447129 3.456599 2.181823 3.932684 2.772363 5.950690 4.675232 4.496899 5.719978 0.000000 6.986260 4.908584 4.821476 5.846047 2.632096 4.709979 2.188999 6.168175 3.456648 1.097764 3.438716 3.911996 2.166555 4.039054 6.930231 4.701550 6.497307 6.682755 4.353148 0.000000 4.896138 3.245925 6.696958 7.137293 1.022646 2.451476 2.066340 3.914871 3.376319 2.518129 4.741573 4.507481 3.918212 2.084455 4.726324 6.201630 4.352639 4.431040 3.749912 2.275487 0.000000 2.843063 3.254842 8.851287 9.069774 2.527576 1.022155 3.938243 2.130517 4.922360 4.698408 6.766266 6.255279 6.086270 2.121759 2.800643 8.244764 2.985818 2.535639 4.841510 4.439138 2.204345 0.000000 9.509567 4.712555 4.058031 2.581731 4.665175 6.553217 3.438829 7.487929 2.172755 3.909118 2.166788 1.095067 3.432694 5.161452 8.410774 2.672437 7.017699 8.206840 2.524351 5.006871 5.490176 7.088784 0.000000 9.371664 6.430359 2.415960 4.015563 4.594884 6.903092 3.450831 8.309470 3.935113 2.173226 2.175272 3.437066 1.093203 5.928430 9.114543 2.759400 8.423630 8.888623 5.025868 2.501401 4.610140 6.810935 4.330118 0.000000 2.435397 3.759823 10.495573 10.252086 4.508219 2.759782 5.664403 2.199778 6.115323 6.712797 8.267531 7.437518 7.936818 3.495231 1.099252 9.667243 2.550837 3.104133 5.631394 6.733157 4.674954 3.102051 7.992961 8.789468 0.000000 2.434298 4.607915 11.903047 11.587799 5.649401 3.451030 6.908804 2.194290 7.327835 8.016745 9.610444 8.704616 9.291384 4.455846 1.099901 11.034260 2.544463 2.504085 6.728720 8.003331 5.781571 3.811258 9.214038 10.164717 1.817530 0.000000 12.392336 8.596981 0.994379 2.372817 7.380765 9.707269 6.000866 10.988660 5.694108 5.172410 3.253121 4.444774 3.770315 8.502007 11.837480 1.963064 10.847274 11.633366 6.619006 5.812845 7.682641 9.827714 4.593983 3.381447 11.403230 12.819378 0.000000 C10H11ClN2O3 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 0 0 231.57159999999988 AuxInfo=1/0/N:12,13,9,10,15,8,11,7,16,14,1,6,5,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27ClO1OO1NNC3CC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;s5;s6;s7;s7;;s9s11;s10s11;s2s5s6;s1s8;s3s4s11;s8;s8;s9;s10;s5;s6;s12;s13;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6634560 0.1331971 0.1257644 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= 7503 NPrTT= 38043 LenC2= 6240 LenP2D= 20333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.91D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1181.62914140702 -1181.39693263186 0.232208775157 -1181.83548961276 -0.438556980897 -1181.90649056837 -0.071000955610 -1181.95563527559 -0.049144707223 -1181.96617712517 -0.010541849576 -1181.96860694233 -0.002429817167 -1181.96881145713 -0.000204514796 -1181.96882775100 -0.000016293871 -1181.96889897285 -0.000071221844 -1181.96889811360 0.000000859245 -1181.96889936405 -0.000001250454 -1181.96889940312 -0.000000039069 -1181.96889947320 -0.000000070077 -1181.96889947649 -0.000000003293 -1181.96889947683 -0.000000000332 -1181.96889947684 -0.000000000015 -1181.96889947683 0.000000000009 -1181.96889948 18 1.177305363293e+03 -4.951660838830e+03 1.506633130256e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121629. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.52D-15 1.19D-09 XBig12= 5.77D+02 2.04D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.52D-15 1.19D-09 XBig12= 1.52D+02 3.03D+00. 81 vectors produced by pass 2 Test12= 9.52D-15 1.19D-09 XBig12= 7.99D-01 1.55D-01. 81 vectors produced by pass 3 Test12= 9.52D-15 1.19D-09 XBig12= 6.98D-04 3.10D-03. 64 vectors produced by pass 4 Test12= 9.52D-15 1.19D-09 XBig12= 1.40D-07 5.03D-05. 12 vectors produced by pass 5 Test12= 9.52D-15 1.19D-09 XBig12= 1.43D-11 3.28D-07. 2 vectors produced by pass 6 Test12= 9.52D-15 1.19D-09 XBig12= 2.42D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 402 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.077 2.464 140.984 12.379 8.668 69.137 417.634 27.454 317.700 33.435 31.072 105.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1227.600S 2018-02-20T14:59:17.000+01:00 -100.70385 -18.80372 -18.75745 -18.74885 -14.06028 -14.04514 -10.04983 -10.03086 -9.97534 -9.97501 -9.96285 -9.92520 -9.92308 -9.92224 -9.91771 -9.90995 -9.18251 -7.00798 -6.99502 -6.99444 -1.00737 -0.98014 -0.92645 -0.88651 -0.86431 -0.79005 -0.78035 -0.71369 -0.69116 -0.68557 -0.62451 -0.59059 -0.57865 -0.55916 -0.54106 -0.52515 -0.49934 -0.47183 -0.45922 -0.42857 -0.42028 -0.41380 -0.40539 -0.39955 -0.39665 -0.39176 -0.38734 -0.37992 -0.36963 -0.35718 -0.34521 -0.33999 -0.33255 -0.31204 -0.28643 -0.27491 -0.26966 -0.26813 -0.24045 -0.23612 -0.23221 -0.22735 -0.20779 -0.08547 -0.04850 -0.04748 -0.01927 0.01738 0.02006 0.04422 0.07054 0.08681 0.08790 0.09151 0.10533 0.10726 0.13299 0.14150 0.15035 0.15176 0.15794 0.16818 0.16949 0.17458 0.18303 0.20494 0.21141 0.22596 0.23265 0.24197 0.25549 0.25823 0.27148 0.27571 0.28175 0.28873 0.30262 0.30704 0.31630 0.32075 0.32841 0.33855 0.34485 0.35413 0.36002 0.37341 0.37570 0.38442 0.39721 0.40281 0.41615 0.42366 0.42555 0.43267 0.43319 0.46289 0.48626 0.49260 0.49756 0.50481 0.53199 0.54423 0.58570 0.59390 0.61020 0.61555 0.62203 0.63462 0.64131 0.65634 0.65941 0.68567 0.69166 0.69872 0.71169 0.77205 0.78287 0.79645 0.79764 0.80233 0.82309 0.82733 0.83758 0.86077 0.88224 0.90255 0.91856 0.94041 0.94792 0.96295 0.98372 1.01413 1.03669 1.05025 1.05899 1.08062 1.09274 1.11225 1.12605 1.16100 1.21332 1.23284 1.30725 1.36994 1.37888 1.42595 1.47254 1.58219 1.69143 1.72715 5.88609 5.89742 5.90985 8.62600 22.25435 22.37476 22.46401 22.47559 22.56471 22.56762 22.57938 22.64215 22.71654 22.76914 31.44859 31.49450 41.46536 41.53458 41.55034 217.49670 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 26 27 Cl O O O N N C C C C C C C C C C H H H H H H H H H H H -0.080682 -0.291774 -0.448031 -0.256662 -0.484450 -0.409101 0.490827 -0.327004 -0.330698 -0.440095 0.265021 -0.356264 -0.308772 0.299032 -0.551655 0.104236 0.271627 0.247983 0.311923 0.220292 0.296231 0.299690 0.270149 0.273779 0.281225 0.271264 0.381908 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 Cl O O O N N C C C C C C C C C C -0.080682 -0.291774 -0.066124 -0.256662 -0.188219 -0.109411 0.490827 0.192606 -0.018775 -0.219803 0.265021 -0.086114 -0.034993 0.299032 0.000834 0.104236 0.00000 -1.39674411e+00 -1.19321317e+00 -3.70354895e-01 2.59077052e+02 2.46375424e+00 1.40984438e+02 1.23791266e+01 8.66779124e+00 6.91367310e+01 -0.0031 -0.0025 -0.0021 3.0724 5.0587 12.3361 17.1477 39.7463 53.4212 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 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|A|A|A|A|A|A 17.1392 39.5019 53.3909 62.2324 82.0533 96.2589 105.2592 139.9535 181.1366 237.7480 249.4810 288.1326 316.7807 365.4400 406.0736 414.3485 428.5907 481.5230 491.0910 513.7130 583.6948 585.4006 598.8430 618.7647 627.3300 687.4414 706.0796 710.3933 730.1776 760.9974 824.5293 837.2389 859.3084 886.5256 962.6319 975.4770 988.7457 994.4589 1011.9574 1018.6541 1042.0392 1124.9446 1128.7019 1151.7834 1169.0323 1197.5367 1211.9822 1236.5790 1277.4104 1298.0484 1306.8989 1322.3530 1365.7545 1375.7445 1427.7559 1440.8769 1448.6255 1483.7822 1498.7174 1517.8700 1584.5315 1623.4540 1643.4370 1649.0661 2997.0156 3055.4193 3067.8497 3115.3908 3155.7564 3157.1341 3178.8785 3199.2760 3520.9142 3533.7724 3540.0846 8.2336 6.0890 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