Gaussian 09 GINC-KIMIK2033 CBGUSER 000166780 EM64L-G09RevD.01 5-Sep-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 267.60369999999983 0 1 AuxInfo=1/0/N:18,19,14,15,17,16,9,13,10,12,7,8,11,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s5s7;;s5s9;s2s7s9;s6s7;s1s8;s9;s10;s12;s13s16;s14;s15s18;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1367.inp" -scrdir="/scratch/" chk=000166780.chk nprocshared=4 mem=7GB #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 000166780 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 1 2 3 4 5 5 5 6 7 7 7 8 9 9 9 10 12 13 14 14 15 15 16 16 17 18 18 19 13 11 6 6 8 10 20 12 8 11 12 13 10 11 14 15 16 17 18 21 19 22 17 23 24 19 25 26 1.7285 1.224 1.2532 1.253 1.401 1.4009 1.0116 1.4234 1.4048 1.4864 1.3979 1.399 1.4048 1.4865 1.3977 1.3992 1.3944 1.396 1.3946 1.0862 1.3959 1.0873 1.3946 1.0878 1.0873 1.3947 1.0863 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 8 10 3 3 4 8 8 11 5 5 7 10 10 11 5 5 9 2 2 7 6 6 7 1 1 8 9 9 18 10 10 19 12 12 17 13 13 16 14 14 19 15 15 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 20 20 4 12 12 11 12 12 7 13 13 11 14 14 9 15 15 7 9 9 7 16 16 8 17 17 18 21 21 19 22 22 17 23 23 16 24 24 19 25 25 18 26 26 123.5232 118.1619 118.3148 122.3095 118.8398 118.8508 118.9011 120.7496 120.3493 120.0292 120.9802 118.9905 118.8924 120.7587 120.349 120.039 120.9762 118.9847 122.6329 118.7521 118.615 123.7194 116.7272 119.5534 121.3337 118.3336 120.3327 119.5574 121.5243 118.9184 120.3342 120.4344 119.2314 120.1781 120.942 118.8799 120.1957 120.8096 118.9948 120.1675 119.9311 119.9014 120.1974 119.8972 119.9054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 10 10 20 20 8 8 20 20 3 3 4 4 11 11 12 12 8 8 12 12 8 8 11 11 5 5 7 7 11 11 14 14 10 10 14 14 10 10 11 11 5 5 9 9 6 6 7 7 1 1 8 8 9 9 21 21 10 10 22 22 12 12 23 23 14 14 25 25 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 7 13 7 13 9 15 9 15 7 16 7 16 5 13 5 13 2 9 2 9 6 16 6 16 1 17 1 17 5 15 5 15 2 7 2 7 18 21 18 21 19 22 19 22 17 23 17 23 16 24 16 24 19 25 19 25 18 26 18 26 13 24 13 24 15 26 15 26 -0.0787 179.969 -179.9621 0.0857 0.0693 -179.9643 179.9525 -0.0811 -89.9779 90.0534 89.9987 -89.97 0.0248 179.978 -179.9958 -0.0426 -179.9925 0.0333 0.0279 -179.9463 -179.9535 0.0145 0.0257 179.9936 -0.0441 -179.9953 -179.9969 0.0519 -0.0067 -179.9738 -179.9853 0.0476 179.9825 -0.0422 -0.0388 179.9364 -0.0193 179.985 -179.9975 0.0068 179.9905 0.0115 -0.0427 179.9783 179.9749 -0.0174 0.0048 -179.9875 -179.9862 0.0231 -0.0335 179.9758 -0.0144 -179.9939 179.9814 0.002 0.0098 -179.9801 179.989 -0.0008 0.0047 179.9956 179.9972 -0.012 0.0192 -179.9909 179.9987 -0.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 8778 NPrTT= 45569 LenC2= 7795 LenP2D= 25957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.40D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00945 0.01215 0.01382 0.01648 0.01680 0.01710 0.01832 0.01851 0.01911 0.01965 0.01990 0.02120 0.02121 0.02127 0.02128 0.02139 0.02150 0.02151 0.02152 0.02152 0.02159 0.02162 0.08339 0.13892 0.15933 0.16000 0.16000 0.16001 0.16003 0.16061 0.17545 0.21844 0.22476 0.22606 0.23529 0.24177 0.24568 0.24967 0.25000 0.25000 0.25000 0.25091 0.26704 0.27722 0.29916 0.32846 0.33958 0.35079 0.35116 0.35142 0.35239 0.35255 0.35299 0.38858 0.39602 0.41614 0.42094 0.43401 0.43619 0.44342 0.45082 0.45408 0.45693 0.45902 0.46048 0.46152 0.46425 0.46480 0.48369 0.75936 0.82111 0.90634 RFO step: Lambda=-6.91877139D-06. 1 2 0.00075068 0.00000048 0.00000035 0.00000010 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 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.45119 2.40834 2.43037 2.43037 2.62031 2.64415 1.93506 2.82273 2.70916 2.81270 2.68265 2.69326 2.69889 2.79572 2.68499 2.68554 2.64772 2.63774 2.65059 2.06920 2.65336 2.07186 2.67863 2.06555 2.06600 2.68960 2.06772 2.07006 2.14951 2.05028 2.08340 2.19566 2.04034 2.04039 2.09708 2.05252 2.13359 2.09694 2.10867 2.07757 2.11289 2.07614 2.09415 2.08411 2.09866 2.10042 2.11808 2.13926 2.02584 2.11829 2.01958 2.14531 2.06513 2.08888 2.12918 2.10875 2.04725 2.12718 2.08614 2.09443 2.10262 2.07796 2.10361 2.10161 2.08383 2.09794 2.10142 2.08819 2.10110 2.09389 2.10672 2.08424 2.09222 0.00001 -3.14157 -3.14153 0.00008 0.00000 3.14156 3.14154 -0.00009 -1.62955 1.51206 1.62970 -1.51188 -0.00001 3.14157 -3.14158 0.00000 -3.14138 -0.00001 0.00019 3.14156 -3.14153 0.00005 0.00009 -3.14152 -0.00002 3.14154 3.14158 -0.00004 -0.00002 -3.14158 3.14155 -0.00001 3.14139 0.00002 -0.00018 -3.14155 0.00002 -3.14159 3.14159 -0.00001 -3.14156 0.00002 -0.00001 3.14158 3.14151 -0.00003 -0.00007 3.14157 3.14159 -0.00002 0.00002 -3.14159 -0.00002 3.14158 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 0.00003 -3.14155 3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00058 -0.00034 -0.00121 -0.00121 0.00001 0.00019 -0.00009 0.00032 0.00026 -0.00006 -0.00039 -0.00008 -0.00011 0.00039 -0.00005 0.00004 0.00011 0.00007 0.00002 -0.00005 0.00006 0.00002 0.00020 0.00001 -0.00006 0.00011 0.00003 -0.00005 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00017 -0.00014 0.00000 0.00017 -0.00017 -0.00008 0.00013 -0.00005 0.00006 -0.00005 -0.00001 0.00005 -0.00010 0.00005 -0.00019 0.00024 -0.00005 0.00023 -0.00039 0.00015 -0.00011 0.00015 -0.00003 -0.00001 0.00002 -0.00001 0.00006 0.00007 -0.00013 -0.00017 0.00015 0.00002 0.00008 -0.00001 -0.00007 -0.00007 0.00009 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00113 0.00017 -0.00035 -0.00035 0.00000 -0.00003 -0.00007 0.00048 0.00044 0.00000 0.00016 -0.00044 0.00005 0.00044 0.00020 0.00009 -0.00016 -0.00013 -0.00006 -0.00008 -0.00026 0.00001 0.00048 -0.00009 -0.00017 0.00019 -0.00008 -0.00004 -0.00017 0.00008 0.00009 0.00117 -0.00057 -0.00056 -0.00057 -0.00015 0.00072 0.00052 -0.00026 -0.00026 0.00002 -0.00021 0.00019 -0.00001 -0.00020 0.00021 -0.00013 -0.00009 0.00022 0.00012 -0.00034 0.00023 -0.00046 -0.00016 0.00061 -0.00007 -0.00027 0.00034 0.00000 0.00004 -0.00004 -0.00008 0.00008 0.00000 -0.00035 0.00017 0.00018 0.00022 0.00007 -0.00029 -0.00014 0.00007 0.00008 0.00002 0.00004 -0.00003 -0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00024 0.00025 -0.00018 -0.00016 -0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00000 0.00003 -0.00001 0.00004 0.00002 0.00005 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00214 -0.00034 -0.00155 -0.00154 -0.00004 0.00048 -0.00018 0.00106 0.00052 -0.00036 -0.00110 -0.00004 -0.00036 0.00085 -0.00012 0.00006 0.00020 0.00011 -0.00005 -0.00010 0.00019 0.00005 0.00041 0.00005 -0.00015 0.00023 0.00013 -0.00013 0.00001 -0.00031 0.00030 -0.00045 0.00021 0.00016 0.00013 0.00059 -0.00072 -0.00020 0.00103 -0.00083 -0.00032 0.00056 -0.00023 0.00026 -0.00012 -0.00014 0.00026 -0.00038 0.00012 -0.00109 0.00119 -0.00010 0.00095 -0.00178 0.00083 -0.00053 0.00079 -0.00027 -0.00003 0.00001 0.00002 0.00027 0.00050 -0.00077 -0.00076 0.00082 -0.00006 0.00035 0.00002 -0.00037 -0.00022 0.00054 -0.00032 -0.00012 -0.00018 -0.00004 -0.00010 0.00006 0.00016 -0.00002 0.00008 -0.00059 -0.00064 0.00015 0.00009 -0.00004 0.00003 -0.00005 0.00002 -0.00087 0.00023 -0.00086 0.00024 -0.00017 -0.00012 -0.00018 -0.00013 0.00005 0.00012 -0.00001 0.00006 0.00015 0.00005 0.00013 0.00003 0.00082 -0.00028 0.00084 -0.00027 -0.00005 0.00000 -0.00006 -0.00002 -0.00010 -0.00008 0.00000 0.00002 0.00020 0.00008 0.00014 0.00003 0.00004 0.00005 -0.00003 -0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00007 -0.00008 0.00005 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00327 -0.00017 -0.00190 -0.00189 -0.00003 0.00045 -0.00025 0.00154 0.00097 -0.00036 -0.00093 -0.00047 -0.00031 0.00129 0.00009 0.00015 0.00004 -0.00002 -0.00011 -0.00018 -0.00007 0.00006 0.00089 -0.00004 -0.00032 0.00042 0.00005 -0.00017 -0.00016 -0.00023 0.00039 0.00071 -0.00035 -0.00041 -0.00044 0.00044 0.00001 0.00032 0.00077 -0.00109 -0.00031 0.00035 -0.00004 0.00025 -0.00032 0.00008 0.00013 -0.00047 0.00034 -0.00098 0.00085 0.00013 0.00050 -0.00194 0.00144 -0.00060 0.00053 0.00007 -0.00003 0.00005 -0.00002 0.00019 0.00058 -0.00077 -0.00111 0.00099 0.00012 0.00056 0.00009 -0.00066 -0.00036 0.00061 -0.00025 -0.00010 -0.00015 -0.00006 -0.00011 0.00006 0.00014 0.00002 0.00011 -0.00035 -0.00039 -0.00003 -0.00007 -0.00005 0.00000 -0.00005 -0.00001 -0.00083 0.00022 -0.00082 0.00023 -0.00013 -0.00009 -0.00013 -0.00010 0.00004 0.00012 0.00000 0.00007 0.00014 0.00005 0.00013 0.00004 0.00080 -0.00027 0.00080 -0.00026 -0.00005 -0.00001 -0.00006 -0.00001 -0.00010 -0.00007 -0.00001 0.00002 0.00016 0.00006 0.00013 0.00003 0.00004 0.00005 -0.00004 -0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00006 -0.00007 0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00002 3.45446 2.40817 2.42847 2.42847 2.62027 2.64460 1.93481 2.82427 2.71012 2.81233 2.68172 2.69279 2.69858 2.79701 2.68508 2.68570 2.64776 2.63772 2.65047 2.06902 2.65329 2.07192 2.67952 2.06551 2.06567 2.69002 2.06778 2.06989 2.14935 2.05005 2.08379 2.19638 2.03999 2.03998 2.09663 2.05296 2.13359 2.09726 2.10944 2.07648 2.11259 2.07649 2.09411 2.08435 2.09833 2.10050 2.11822 2.13878 2.02619 2.11731 2.02043 2.14544 2.06562 2.08694 2.13062 2.10815 2.04778 2.12725 2.08611 2.09448 2.10260 2.07815 2.10420 2.10084 2.08271 2.09893 2.10154 2.08876 2.10120 2.09323 2.10636 2.08485 2.09198 -0.00009 3.14147 -3.14159 -0.00003 0.00006 -3.14148 3.14156 0.00002 -1.62990 1.51167 1.62966 -1.51195 -0.00006 3.14157 3.14155 -0.00001 3.14098 0.00022 -0.00063 -3.14140 3.14153 -0.00004 -0.00005 3.14157 0.00002 -3.14152 3.14158 0.00004 0.00012 -3.14153 -3.14150 0.00004 -3.14100 -0.00025 0.00062 3.14137 -0.00003 3.14159 3.14154 -0.00002 3.14152 -0.00005 -0.00002 -3.14159 -3.14151 0.00003 0.00006 -3.14159 -3.14156 0.00003 -0.00002 3.14157 0.00001 -3.14157 3.14157 -0.00002 -0.00001 -3.14158 3.14156 -0.00002 -0.00003 3.14157 -3.14157 0.00003 0.00001 3.14159 -3.14159 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001210 0.000181 0.003839 0.000751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.758657e-06 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 R28 1 2 3 4 5 5 5 6 7 7 7 8 9 9 9 10 12 13 14 14 15 15 16 16 17 18 18 19 13 11 6 6 8 10 20 12 8 11 12 13 10 11 14 15 16 17 18 21 19 22 17 23 24 19 25 26 1.8263 1.2744 1.2861 1.2861 1.3866 1.3992 1.024 1.4937 1.4336 1.4884 1.4196 1.4252 1.4282 1.4794 1.4208 1.4211 1.4011 1.3958 1.4026 1.095 1.4041 1.0964 1.4175 1.093 1.0933 1.4233 1.0942 1.0954 -DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 8 10 3 3 4 8 8 11 5 5 7 10 10 11 5 5 9 2 2 7 6 6 7 1 1 8 9 9 18 10 10 19 12 12 17 13 13 16 14 14 19 15 15 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 20 20 4 12 12 11 12 12 7 13 13 11 14 14 9 15 15 7 9 9 7 16 16 8 17 17 18 21 21 19 22 22 17 23 23 16 24 24 19 25 25 18 26 26 123.1577 117.4722 119.3701 125.8021 116.903 116.9056 120.1536 117.6009 122.2455 120.146 120.8179 119.0361 121.0598 118.9543 119.9859 119.4105 120.2442 120.3453 121.3573 122.5704 116.0723 121.3691 115.7136 122.9172 118.3231 119.6839 121.993 120.8227 117.299 121.8784 119.5269 120.0021 120.471 119.0584 120.5282 120.4134 119.3944 120.2031 120.4024 119.6446 120.3843 119.9711 120.7062 119.4184 119.8754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 10 10 20 20 8 8 20 20 3 3 4 4 11 11 12 12 8 8 12 12 8 8 11 11 5 5 7 7 11 11 14 14 10 10 14 14 10 10 11 11 5 5 9 9 6 6 7 7 1 1 8 8 9 9 21 21 10 10 22 22 12 12 23 23 14 14 25 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 7 13 7 13 9 15 9 15 7 16 7 16 5 13 5 13 2 9 2 9 6 16 6 16 1 17 1 17 5 15 5 15 2 7 2 7 18 21 18 21 19 22 19 22 17 23 17 23 16 24 16 24 19 25 19 25 18 26 18 26 13 24 13 24 15 26 15 0.0007 180.0014 -179.9962 0.0045 0.0003 -180.0017 179.9971 -0.0049 -93.3662 86.6346 93.3748 -86.6245 -0.0006 179.9987 180.0007 0.0 180.0122 -0.0003 0.0108 -180.0018 180.0037 0.0029 0.0051 180.0043 -0.0014 -180.0028 179.9993 -0.0021 -0.0013 -179.9993 -180.0023 -0.0003 -180.0115 0.0013 -0.0104 180.0023 0.0009 180.0004 179.9999 -0.0006 180.0017 0.0013 -0.0003 -180.0007 -180.0046 -0.002 -0.0038 -180.0012 -180.0002 -0.001 0.0012 180.0004 -0.0009 -180.0007 179.9996 -0.0001 0.0003 -179.9997 180.0007 0.0007 0.0016 180.0025 -180.0009 -0.0001 0.0003 180.0003 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.60369999999983 AuxInfo=1/0/N:18,19,14,15,17,16,9,13,10,12,7,8,11,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s5s7;;s5s9;s2s7s9;s6s7;s1s8;s9;s10;s12;s13s16;s14;s15s18;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.341572 0.000000 6.641522 3.010263 0.000000 6.640841 3.011675 2.195200 0.000000 3.031514 4.049130 5.570814 5.570663 0.000000 5.946133 2.663325 1.253185 1.252964 4.917917 0.000000 4.023723 2.381124 3.227706 3.227835 2.430192 2.487874 0.000000 2.731269 3.618423 4.482366 4.482005 1.400963 3.763612 1.404767 0.000000 5.360161 2.336258 4.905835 4.905833 2.430238 4.425242 2.556436 2.878215 0.000000 4.423636 3.589994 5.767986 5.767707 1.400889 5.205402 2.878050 2.468394 1.404755 0.000000 5.219418 1.223990 3.476861 3.477478 2.825630 2.940786 1.486410 2.490200 1.486470 2.490130 0.000000 4.525529 2.858166 2.305983 2.305927 3.712751 1.423440 1.397900 2.436298 3.839689 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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AuxInfo=1/0/N:18,19,14,15,17,16,9,13,10,12,7,8,11,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s5s7;;s5s9;s2s7s9;s6s7;s1s8;s9;s10;s12;s13s16;s14;s15s18;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.489819 0.000000 6.777682 3.083283 0.000000 6.777624 3.083745 2.289820 0.000000 3.030860 4.153386 5.652975 5.653053 0.000000 6.101173 2.672980 1.286098 1.286095 4.983213 0.000000 4.136554 2.411172 3.296968 3.297063 2.444299 2.540497 0.000000 2.799354 3.696766 4.553809 4.553848 1.386606 3.829994 1.433624 0.000000 5.386795 2.417210 4.997412 4.997626 2.441349 4.465606 2.517872 2.860164 0.000000 4.414794 3.701604 5.870494 5.870642 1.399223 5.272579 2.872691 2.450068 1.428189 0.000000 5.327681 1.274437 3.574001 3.574215 2.878990 2.991344 1.488414 2.532664 1.479431 2.531537 0.000000 4.609360 2.911191 2.371448 2.371478 3.716000 1.493726 1.419600 2.440568 3.845219 4.290081 2.546637 0.000000 1.826290 4.873604 4.987839 4.987802 2.445154 4.274996 2.463719 1.425214 4.285313 3.747532 3.830252 2.783107 0.000000 6.740921 2.879883 5.797923 5.798203 3.730912 5.388787 3.831359 4.280347 1.420836 2.454229 2.511698 5.050301 5.705253 0.000000 5.143867 4.887601 7.235342 7.235509 2.445519 6.674056 4.293471 3.736518 2.471865 1.421128 3.831927 5.709895 4.888609 2.834051 0.000000 4.115494 4.311961 3.152857 3.152809 4.233323 2.451615 2.477933 2.846776 4.994675 5.141348 3.844585 1.401112 2.428950 6.296168 6.516735 0.000000 2.794366 5.132702 4.443244 4.443171 3.728973 3.765142 2.861420 2.467301 5.170068 4.916658 4.349822 2.429317 1.395833 6.571052 6.163218 1.417472 0.000000 7.234788 4.281765 7.159730 7.159998 4.230475 6.749646 4.972763 5.117007 2.455282 2.831283 3.803683 6.286468 6.503149 1.402630 2.457264 7.448201 7.538305 0.000000 6.536093 5.109012 7.782899 7.783119 3.721270 7.297183 5.151346 4.890563 2.834670 2.440881 4.314065 6.556761 6.152660 2.442934 1.404100 7.535788 7.356088 1.423276 0.000000 2.505362 5.177226 6.533126 6.533156 1.023989 5.864209 3.356487 2.069119 3.367351 2.100428 3.902881 4.508369 2.608290 4.550327 2.638632 4.786499 3.999511 4.820269 4.033763 0.000000 7.530324 2.525428 5.502146 5.502469 4.593373 5.191762 4.152523 4.901483 2.155181 3.431562 2.680228 5.165315 6.310160 1.094973 3.928545 6.509674 7.001143 2.188274 3.450164 5.488755 0.000000 4.839955 5.850693 7.994138 7.994273 2.686664 7.406044 4.918857 4.072310 3.464388 2.186287 4.715142 6.297395 4.986005 3.930432 1.096381 6.918786 6.347013 3.452878 2.175969 2.440219 5.024884 0.000000 4.978967 4.972174 3.169730 3.169639 5.326354 2.635615 3.462863 3.939789 5.970342 6.209868 4.717195 2.171110 3.422592 7.215710 7.595991 1.093041 2.184638 8.423933 8.583294 5.864031 7.324113 8.011645 0.000000 2.921588 6.207139 5.244279 5.244167 4.606720 4.635573 3.954678 3.454419 6.230826 5.877218 5.443068 3.424632 2.163100 7.639967 7.051324 2.184717 1.093278 8.565760 8.301365 4.698610 8.091417 7.119269 2.524084 0.000000 8.326089 4.948220 7.883500 7.883795 5.324654 7.536964 5.952751 6.188638 3.447819 3.925448 4.682269 7.213897 7.584372 2.171905 3.444392 8.429640 8.589609 1.094192 2.186081 5.898172 2.534383 4.351795 9.373374 9.628803 0.000000 7.234855 6.183161 8.867637 8.867858 4.605572 8.392040 6.217057 5.857873 3.930097 3.432538 5.409483 7.629025 7.050416 3.434246 2.163892 8.567921 8.307529 2.186070 1.095429 4.743023 4.359457 2.498150 9.627311 9.212268 2.515545 0.000000 0.4193550 0.3193961 0.1869307 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= 204 204 204 204 204 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8778 NPrTT= 45569 LenC2= 7763 LenP2D= 25789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.70D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 204 204 204 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1293.17648045818 -1292.49874823895 0.677732219238 -1293.06695047861 -0.568202239667 -1293.47385554140 -0.406905062786 -1293.59088949132 -0.117033949925 -1293.60641418780 -0.015524696476 -1293.61003165568 -0.003617467884 -1293.61164642871 -0.001614773025 -1293.61270167777 -0.001055249061 -1293.61279063535 -0.000088957581 -1293.61279186994 -0.000001234590 -1293.61280960837 -0.000017738434 -1293.61280973457 -0.000000126191 -1293.61280968839 0.000000046180 -1293.61280993683 -0.000000248447 -1293.61280995454 -0.000000017712 -1293.61280996133 -0.000000006782 -1293.61280996159 -0.000000000261 -1293.61280996165 -0.000000000059 -1293.61280996163 0.000000000018 -1293.61280996 20 1.289701477626e+03 -5.986024511129e+03 1.929043187899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33513536e+00 2.71691111e+00 1.69899786e-03 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 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.014091701 0.040606782 -0.000003346 -0.024680709 -0.066594338 -0.000036304 -0.008569923 -0.009542107 -0.046229427 -0.008577101 -0.009616033 0.046448084 -0.008379283 -0.009447616 0.000069384 0.008942606 -0.019323325 -0.000242022 0.018270883 -0.021678078 0.000009038 0.024203966 0.007800957 -0.000111735 -0.026185468 0.002882264 0.000019989 -0.004170239 0.007464822 -0.000073929 0.025857637 0.043666718 0.000069073 -0.002403218 0.037126874 0.000020290 -0.023080296 -0.018505816 0.000073748 0.010094840 -0.006429070 -0.000004459 0.010280260 0.013085069 0.000038436 -0.013103701 -0.006819105 0.000011797 0.000243504 0.005942193 -0.000036651 0.004130191 -0.015476304 -0.000015975 0.004369183 0.011380511 0.000008628 0.000797072 0.009629153 -0.000014249 -0.007609597 -0.003362853 -0.000004069 0.000771185 0.006824718 -0.000005299 -0.003626632 -0.002970292 0.000000954 -0.001252823 0.004626647 0.000001780 0.004157510 -0.004051882 0.000011779 0.005428449 0.002780113 -0.000005516 0.066594338 0.016245812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1293.63343262853 -1293.63348152025 -0.000048891719 -1293.63347073174 0.000010788503 -1293.63348382475 -0.000013093002 -1293.63348412643 -0.000000301686 -1293.63348443396 -0.000000307523 -1293.63348450348 -0.000000069523 -1293.63348451731 -0.000000013831 -1293.63348451743 -0.000000000121 -1293.63348451753 -0.000000000103 -1293.63348451756 -0.000000000025 -1293.63348452 11 1.288519822580e+03 -5.942527923453e+03 1.908060084190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.745550 -18.804557 -18.804552 -18.755032 -14.214221 -14.084347 -10.009473 -10.003935 -10.001233 -9.991796 -9.991500 -9.962789 -9.959669 -9.951521 -9.940970 -9.939608 -9.939087 -9.929454 -9.928364 -9.224443 -7.050077 -7.036564 -7.036152 -1.112484 -0.958228 -0.953595 -0.935641 -0.847715 -0.813333 -0.802359 -0.745249 -0.741090 -0.721002 -0.701949 -0.649312 -0.620996 -0.618041 -0.589879 -0.559471 -0.534801 -0.527029 -0.509932 -0.479802 -0.473310 -0.466976 -0.451144 -0.446015 -0.435001 -0.431080 -0.428929 -0.416867 -0.408688 -0.391762 -0.381159 -0.376825 -0.364140 -0.362145 -0.344462 -0.331353 -0.331135 -0.322511 -0.313902 -0.271716 -0.268455 -0.266641 -0.252585 -0.251907 -0.234622 -0.215805 -0.213562 -0.126441 -0.118974 -0.082842 -0.069925 -0.055539 -0.045857 -0.008958 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1.776802 5.838070 5.873952 5.889035 8.816636 22.204678 22.406584 22.494155 22.535094 22.548933 22.553608 22.607105 22.635678 22.654664 22.661754 22.701872 22.755932 22.760272 31.321785 31.483453 41.490254 41.517930 41.570209 217.723524 137.016854 29.116318 29.116700 29.116988 22.047460 22.044238 15.953818 15.954869 15.954124 15.953019 15.954506 15.951933 15.954564 15.954073 15.951951 15.955433 15.954939 15.954043 15.955654 21.398334 20.479548 20.496996 20.498211 2.506671 2.835193 2.467168 1.983477 1.913375 2.202440 1.675826 1.808651 2.059108 1.683363 1.689025 2.063095 1.645304 1.662948 1.627910 1.709024 1.558613 1.374710 2.244083 1.519018 1.994891 1.577364 1.530752 2.410600 1.589875 1.726758 1.256353 1.455695 1.278427 1.890223 1.497134 1.163218 2.107812 1.429887 1.528229 1.574160 1.599073 1.486717 2.379647 1.962354 1.816699 1.718420 2.430786 1.432402 2.347631 2.412920 1.698309 2.843537 1.750129 1.524104 1.615647 2.736838 1.694559 1.784200 1.827323 2.566261 1.899181 1.467785 1.821478 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34.883941 57.411823 57.406936 57.412571 57.409066 57.404347 57.407169 57.406672 57.398573 57.400159 57.401196 57.390553 57.380196 57.389055 80.066586 80.070563 105.847371 105.841015 105.840147 561.982246 1.288519822580D+03 PT1488.500S Tue Sep 5 20:58:04 2017 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 Cl O O O N N C C C C C C C C C C C C C H H H H H H H 0.017291 -0.198446 -0.151787 -0.151694 -0.493281 -0.006276 0.034563 0.484018 0.171040 0.259930 0.090910 0.335565 -0.453618 -0.355612 -0.392926 -0.366327 -0.219576 -0.252416 -0.214957 0.316585 0.287559 0.240832 0.267703 0.266128 0.243742 0.241049 0.00000 -14.08435 -10.00947 -10.00394 -10.00123 -9.99180 -9.99150 -9.96279 -9.95967 -9.95152 -9.94097 -9.93961 -9.93909 -9.92945 -9.92836 -9.22444 -7.05008 -7.03656 -7.03615 -1.11248 -0.95823 -0.95359 -0.93564 -0.84772 -0.81333 -0.80236 -0.74525 -0.74109 -0.72100 -0.70195 -0.64931 -0.62100 -0.61804 -0.58988 -0.55947 -0.53480 -0.52703 -0.50993 -0.47980 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0.12407 -0.74960 -0.56487 -0.00025 -0.00178 0.65531 -0.28666 -0.00012 0.41000 0.32085 -0.37795 -0.84379 0.00574 -0.24889 0.09936 0.15308 -0.17722 0.00004 0.04349 -1.25500 0.20816 -0.34296 -0.32037 0.68472 -0.01436 0.12360 -0.30514 -0.21044 0.13979 -1.99613 1.77914 -1.67434 -0.71557 -0.40162 -0.83644 0.98685 -1.66644 1.84330 0.61310 -0.72605 2.25875 0.72871 0.01872 0.00002 -0.03734 0.00000 0.01995 0.03462 -0.04850 -0.06739 0.05493 0.07223 -0.04545 0.04472 0.00258 -0.02558 0.01581 -0.03621 -0.03174 -0.08494 -0.02329 -0.02275 -0.00289 -0.05238 -0.00025 0.00000 0.00529 -0.00986 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97489 1.00975 1.08970 0.93242 1.80123 1.78326 1.80284 0.22719 0.22882 0.22770 0.90599 0.67522 0.92028 0.92247 0.59107 0.97558 1.13255 0.85913 0.97521 0.87659 1.31106 1.05648 0.99404 0.43339 0.22476 0.36148 1.13280 0.85874 0.99771 0.92295 1.06187 1.23866 0.97273 0.36143 0.39036 0.22710 1.13280 0.85874 0.99771 0.92294 1.06183 1.23874 0.97269 0.36141 0.39041 0.22708 1.15905 0.83118 0.81807 0.75871 0.96847 1.00384 1.16825 0.11352 0.19863 0.45687 1.15967 0.83051 0.89144 0.67244 0.97046 0.99067 0.94048 0.29255 0.18900 0.05893 1.17427 0.81377 0.74723 0.48973 0.90818 0.89632 0.82770 -0.01932 -0.15789 0.24637 1.17431 0.81383 0.76062 0.30851 0.84416 0.93537 0.81461 -0.00405 -0.26243 0.18037 1.17428 0.81382 0.74912 0.46030 0.91932 0.90073 0.81302 -0.10893 -0.16021 0.24769 1.17436 0.81385 0.76457 0.33434 0.89025 0.89203 0.79759 -0.06703 -0.04828 0.18732 1.17449 0.81369 0.78049 0.33385 0.92607 0.86422 0.72339 0.03952 0.07213 0.18075 1.17436 0.81376 0.76572 0.37982 0.93807 0.80237 0.83101 -0.13562 -0.07359 0.19223 1.17440 0.81390 0.73299 0.74377 0.94119 0.74461 0.87309 0.14291 -0.06261 0.26391 1.17439 0.81399 0.75607 0.57019 0.91912 0.96327 0.72446 0.02944 0.18899 0.20930 1.17432 0.81411 0.74655 0.53684 0.90047 0.93797 0.79678 0.04482 0.17170 0.25810 1.17433 0.81407 0.75018 0.56443 0.94786 0.89877 0.78554 0.15767 0.03052 0.23539 1.17438 0.81406 0.75525 0.54710 0.91909 0.93744 0.75881 0.04161 0.07634 0.21818 1.17439 0.81414 0.75246 0.54540 0.93395 0.91771 0.76103 0.08484 0.02913 0.24426 1.17444 0.81411 0.75944 0.54490 0.94357 0.91715 0.73303 0.11357 -0.02704 0.23206 0.48531 0.19175 0.50861 0.20696 0.51381 0.24649 0.50910 0.22146 0.50919 0.22361 0.51441 0.24464 0.51457 0.24850 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 Cl O O O N N C C C C C C C C C C C C C H H H H H H H -0.036255 -0.224698 -0.164343 -0.164355 -0.476589 0.003820 0.073635 0.434694 0.190847 0.260997 0.091418 0.311846 -0.368161 -0.349234 -0.381650 -0.358753 -0.242256 -0.257313 -0.205233 0.322948 0.284435 0.239699 0.269434 0.267201 0.240947 0.236921 0.00000 1.51714932e+00 2.72962837e+00 -2.98818348e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8562 6.9380 -0.0001 7.9377 -94.2158 -122.0386 -122.1896 -11.4079 0.0032 0.0007 18.5989 -9.2240 -9.3749 -11.4079 0.0032 0.0007 56.7391 -41.5808 -0.0752 53.5870 14.1901 -0.0276 6.3639 -24.4661 -0.0221 -0.0034 -3456.1733 -2854.1272 -211.9001 -98.1894 0.0248 -4.8841 0.0341 -0.0283 0.0418 -1104.0685 -807.1875 -533.8467 0.0201 0.0078 7.8969 0 -1293.6334845 6.396E-9 3.405E-4 13.8278094,-6.8577901,-6.9700194,-8.4815109,0.0023752,0.0004919 C01 [X(C13H7Cl1N2O3)] 1.5171493 2.7296284 -0.0000299 @ -0.000011055 0.000603738 0.000000331 0.000142693 0.000313488 0.000013422 0.000239437 0.000500497 0.001075535 0.000245508 0.000501932 -0.001071522 -0.000019558 0.000172795 0.000003330 -0.000448735 -0.001353806 -0.000012468 -0.000529651 -0.000252175 0.000007133 0.000182422 0.000416963 0.000000127 0.000654371 0.000236765 0.000005390 -0.000046845 -0.000295043 -0.000000998 -0.000595360 -0.000358715 -0.000024360 0.000362515 0.000218289 0.000002359 0.000144715 -0.001028593 -0.000001383 -0.000241184 -0.000178989 0.000001641 -0.000073232 0.000012759 0.000000258 0.000109412 -0.000164781 0.000004236 -0.000221800 0.000623037 -0.000000486 -0.000142460 -0.000021788 -0.000000738 0.000206494 0.000160759 0.000000666 -0.000053641 -0.000079356 -0.000001688 0.000096205 0.000023661 -0.000000207 0.000017266 0.000017385 0.000000107 -0.000034138 0.000089092 0.000000312 -0.000001341 -0.000090400 -0.000000740 0.000044755 -0.000000719 -0.000000143 -0.000026793 -0.000066796 -0.000000112 267.60369999999983 AuxInfo=1/0/N:18,19,14,15,17,16,9,13,10,12,7,8,11,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s5s7;;s5s9;s2s7s9;s6s7;s1s8;s9;s10;s12;s13s16;s14;s15s18;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000166780 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H7ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.60369999999983 0 1 AuxInfo=1/0/N:18,19,14,15,17,16,9,13,10,12,7,8,11,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s5s7;;s5s9;s2s7s9;s6s7;s1s8;s9;s10;s12;s13s16;s14;s15s18;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25128.inp" -scrdir="/scratch/" chk=000166780-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 000166780 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001350 0.000354 0.003682 0.001078 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -7.596672e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1452.3145484966 212 496 212 70 70 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 26 26 26 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 0 267.60369999999983 AuxInfo=1/0/N:18,19,14,15,17,16,9,13,10,12,7,8,11,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s5s7;;s5s9;s2s7s9;s6s7;s1s8;s9;s10;s12;s13s16;s14;s15s18;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.489819 0.000000 6.777682 3.083283 0.000000 6.777624 3.083745 2.289821 0.000000 3.030860 4.153386 5.652974 5.653052 0.000000 6.101172 2.672979 1.286098 1.286095 4.983212 0.000000 4.136555 2.411171 3.296968 3.297063 2.444298 2.540497 0.000000 2.799354 3.696765 4.553808 4.553848 1.386606 3.829994 1.433624 0.000000 5.386795 2.417209 4.997411 4.997625 2.441349 4.465605 2.517872 2.860164 0.000000 4.414794 3.701604 5.870494 5.870642 1.399223 5.272578 2.872691 2.450068 1.428189 0.000000 5.327681 1.274436 3.574001 3.574214 2.878990 2.991344 1.488414 2.532663 1.479431 2.531537 0.000000 4.609360 2.911190 2.371448 2.371478 3.716000 1.493725 1.419600 2.440568 3.845219 4.290081 2.546637 0.000000 1.826290 4.873604 4.987839 4.987802 2.445154 4.274996 2.463719 1.425214 4.285313 3.747532 3.830252 2.783107 0.000000 6.740921 2.879884 5.797923 5.798203 3.730912 5.388787 3.831359 4.280347 1.420836 2.454228 2.511698 5.050301 5.705253 0.000000 5.143868 4.887601 7.235342 7.235509 2.445519 6.674056 4.293471 3.736518 2.471866 1.421128 3.831928 5.709895 4.888610 2.834051 0.000000 4.115494 4.311961 3.152856 3.152809 4.233322 2.451615 2.477933 2.846776 4.994674 5.141348 3.844584 1.401112 2.428950 6.296168 6.516736 0.000000 2.794366 5.132702 4.443244 4.443172 3.728974 3.765142 2.861421 2.467301 5.170069 4.916659 4.349823 2.429317 1.395833 6.571053 6.163219 1.417472 0.000000 7.234788 4.281765 7.159729 7.159998 4.230475 6.749645 4.972763 5.117007 2.455282 2.831282 3.803683 6.286468 6.503149 1.402629 2.457263 7.448201 7.538306 0.000000 6.536093 5.109012 7.782898 7.783119 3.721269 7.297182 5.151345 4.890563 2.834670 2.440880 4.314065 6.556761 6.152660 2.442933 1.404099 7.535788 7.356088 1.423276 0.000000 2.505362 5.177226 6.533125 6.533155 1.023989 5.864209 3.356487 2.069119 3.367351 2.100428 3.902881 4.508369 2.608290 4.550326 2.638633 4.786499 3.999511 4.820269 4.033763 0.000000 7.530325 2.525428 5.502146 5.502468 4.593373 5.191762 4.152523 4.901483 2.155181 3.431562 2.680228 5.165315 6.310161 1.094973 3.928545 6.509674 7.001143 2.188274 3.450163 5.488755 0.000000 4.839955 5.850693 7.994139 7.994273 2.686665 7.406044 4.918857 4.072311 3.464389 2.186287 4.715142 6.297395 4.986005 3.930432 1.096381 6.918787 6.347014 3.452879 2.175969 2.440220 5.024885 0.000000 4.978967 4.972173 3.169730 3.169639 5.326353 2.635615 3.462863 3.939788 5.970341 6.209868 4.717195 2.171109 3.422593 7.215710 7.595991 1.093041 2.184638 8.423933 8.583293 5.864030 7.324113 8.011645 0.000000 2.921588 6.207138 5.244279 5.244167 4.606720 4.635572 3.954679 3.454419 6.230825 5.877218 5.443068 3.424632 2.163100 7.639967 7.051325 2.184716 1.093277 8.565760 8.301364 4.698610 8.091417 7.119270 2.524084 0.000000 8.326089 4.948221 7.883501 7.883795 5.324655 7.536964 5.952751 6.188639 3.447820 3.925448 4.682270 7.213898 7.584372 2.171905 3.444392 8.429640 8.589610 1.094193 2.186081 5.898173 2.534384 4.351796 9.373374 9.628803 0.000000 7.234855 6.183161 8.867637 8.867858 4.605572 8.392040 6.217057 5.857874 3.930098 3.432537 5.409483 7.629025 7.050416 3.434246 2.163892 8.567921 8.307530 2.186070 1.095429 4.743023 4.359457 2.498150 9.627311 9.212268 2.515545 0.000000 C13H7ClN2O3 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 0 267.60369999999983 AuxInfo=1/0/N:18,19,14,15,17,16,9,13,10,12,7,8,11,1,5,6,2,3,4/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:26ClO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s3s4;;s5s7;;s5s9;s2s7s9;s6s7;s1s8;s9;s10;s12;s13s16;s14;s15s18;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4193550 0.3193961 0.1869307 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= 8778 NPrTT= 45569 LenC2= 7763 LenP2D= 25789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.70D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 204 204 204 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1293.19137603365 -1292.26846164618 0.922914387475 -1292.90622454289 -0.637762896706 -1290.65981026298 2.246414279905 -1293.55885809973 -2.899047836748 -1293.59506033515 -0.036202235425 -1293.62721550476 -0.032155169608 -1293.63240832549 -0.005192820731 -1293.63322652208 -0.000818196587 -1293.63329540058 -0.000068878505 -1293.63347748390 -0.000182083319 -1293.63348752089 -0.000010036984 -1293.63346751328 0.000020007605 -1293.63346416918 0.000003344102 -1293.63346805761 -0.000003888432 -1293.63346804285 0.000000014761 -1293.63346814731 -0.000000104461 -1293.63346815897 -0.000000011654 -1293.63346816163 -0.000000002664 -1293.63346816174 -0.000000000111 -1293.63346816175 -0.000000000010 -1293.63346816176 -0.000000000006 -1293.63346816 22 1.288519888753e+03 -5.942527995089e+03 1.908060089677e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 939524096 MDV= 684473444 LenX= 684473444 LenY= 684428059 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734008. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.23D-14 1.23D-09 XBig12= 7.47D+02 1.92D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.23D-14 1.23D-09 XBig12= 6.67D+02 6.36D+00. 78 vectors produced by pass 2 Test12= 1.23D-14 1.23D-09 XBig12= 1.19D+00 4.16D-01. 78 vectors produced by pass 3 Test12= 1.23D-14 1.23D-09 XBig12= 1.21D-03 4.56D-03. 76 vectors produced by pass 4 Test12= 1.23D-14 1.23D-09 XBig12= 6.92D-07 1.16D-04. 26 vectors produced by pass 5 Test12= 1.23D-14 1.23D-09 XBig12= 9.24D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 1.23D-14 1.23D-09 XBig12= 2.69D-14 3.55D-08. 1 vectors produced by pass 7 Test12= 1.23D-14 1.23D-09 XBig12= 1.50D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 418 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.845 -1.209 216.075 0.003 -0.004 80.796 507.796 25.496 521.544 0.000 0.005 196.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1815.900S 2017-09-10T01:00:39.000+02:00 -100.74556 -18.80456 -18.80455 -18.75504 -14.21422 -14.08434 -10.00947 -10.00393 -10.00124 -9.99180 -9.99149 -9.96279 -9.95967 -9.95152 -9.94097 -9.93960 -9.93908 -9.92945 -9.92836 -9.22445 -7.05008 -7.03657 -7.03616 -1.11248 -0.95823 -0.95360 -0.93564 -0.84772 -0.81333 -0.80235 -0.74525 -0.74109 -0.72100 -0.70195 -0.64931 -0.62100 -0.61804 -0.58988 -0.55947 -0.53480 -0.52702 -0.50993 -0.47980 -0.47331 -0.46697 -0.45114 -0.44602 -0.43500 -0.43108 -0.42893 -0.41687 -0.40869 -0.39176 -0.38116 -0.37682 -0.36414 -0.36215 -0.34446 -0.33135 -0.33113 -0.32251 -0.31390 -0.27172 -0.26846 -0.26664 -0.25259 -0.25191 -0.23462 -0.21581 -0.21356 -0.12644 -0.11897 -0.08284 -0.06992 -0.05554 -0.04585 -0.00896 0.03365 0.05402 0.06014 0.07490 0.09403 0.11187 0.11387 0.11549 0.11980 0.13170 0.14285 0.15353 0.17076 0.18028 0.18203 0.18685 0.19469 0.20482 0.21088 0.22527 0.23507 0.23747 0.24109 0.25377 0.25552 0.26391 0.28013 0.28151 0.29003 0.29755 0.30298 0.31800 0.32223 0.32772 0.32950 0.33778 0.34387 0.34756 0.34934 0.36005 0.36355 0.36381 0.37014 0.37857 0.39087 0.39868 0.40641 0.41203 0.43077 0.43106 0.45324 0.45721 0.47202 0.47434 0.48493 0.49898 0.51804 0.52619 0.54526 0.55113 0.56177 0.58579 0.59087 0.59246 0.60133 0.61182 0.61222 0.62134 0.63990 0.66049 0.66463 0.68441 0.68511 0.68773 0.70474 0.71943 0.73328 0.75220 0.78470 0.78526 0.80836 0.82068 0.83898 0.85083 0.85699 0.88773 0.91783 0.91947 0.92529 0.93536 0.96019 0.97779 0.99258 1.02106 1.06025 1.08896 1.10515 1.13412 1.13809 1.14864 1.16647 1.19034 1.21452 1.21726 1.27107 1.33565 1.41422 1.45082 1.46668 1.64975 1.67382 1.77678 5.83806 5.87395 5.88903 8.81663 22.20468 22.40659 22.49416 22.53510 22.54894 22.55361 22.60711 22.63568 22.65467 22.66176 22.70187 22.75594 22.76027 31.32178 31.48346 41.49025 41.51793 41.57020 217.72352 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 Cl O O O N N C C C C C C C C C C C C C H H H H H H H -0.036293 -0.224686 -0.164337 -0.164349 -0.476565 0.003802 0.073599 0.434818 0.190718 0.261099 0.091366 0.311881 -0.368095 -0.349190 -0.381673 -0.358832 -0.242302 -0.257298 -0.205225 0.322945 0.284422 0.239697 0.269442 0.267205 0.240936 0.236915 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O N N C C C C C C C C C C C C C -0.036293 -0.224686 -0.164337 -0.164349 -0.153620 0.003802 0.073599 0.434818 0.190718 0.261099 0.091366 0.311881 -0.368095 -0.064768 -0.141976 -0.089390 0.024903 -0.016362 0.031690 0.00000 1.41874248e+00 2.78193461e+00 -3.00809940e-05 2.65844983e+02 -1.20878059e+00 2.16074871e+02 2.88656876e-03 -3.82726136e-03 8.07958803e+01 -0.0022 -0.0009 0.0014 3.8908 4.6728 9.3404 23.0457 75.2494 81.3164 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 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 22.8049 75.2466 81.3052 92.7170 129.5088 149.5117 168.6339 208.7041 251.5032 270.1675 287.3910 298.6839 319.5179 368.3548 398.1655 413.2302 439.9406 497.7587 499.9151 532.5620 545.8973 600.7777 625.5605 635.7554 650.0272 651.4402 685.2445 686.9949 723.2701 733.9400 773.9004 791.8676 804.5092 819.2629 875.8631 879.0142 922.4744 934.7481 973.3605 974.2133 1003.8938 1032.3478 1108.3590 1122.2872 1147.7518 1174.5240 1185.0038 1231.9591 1257.4925 1263.3075 1279.6141 1308.2686 1381.1315 1385.9955 1402.1486 1417.4999 1438.2893 1447.4191 1479.1355 1516.0606 1542.8151 1569.7901 1589.9782 1623.5337 1626.3923 3126.6130 3146.5187 3157.1730 3167.6901 3174.4509 3184.9455 3508.9449 12.3695 6.4525 6.8077 8.5330 9.9114 6.8423 14.4693 7.7424 5.4279 7.6165 13.0600 5.0674 12.1030 8.0701 5.8544 7.2564 4.0679 3.9663 8.6263 3.3469 9.7961 7.1254 2.0780 6.9959 2.3227 8.9955 2.8680 6.8214 11.2073 4.9297 1.5156 8.2891 3.0000 1.5891 5.6860 1.5505 7.3529 1.3540 1.3691 6.8973 1.3374 2.0764 2.0448 2.4787 2.5904 1.0815 1.8288 3.4848 1.8907 3.9754 2.1880 2.5252 3.2868 14.6415 10.1161 3.7778 2.8834 3.0286 2.7111 4.1443 9.5186 5.0996 7.9507 5.7988 7.2661 1.0883 1.0892 1.0937 1.0892 1.1002 1.0977 1.0769 0.0038 0.0215 0.0265 0.0432 0.0979 0.0901 0.2424 0.1987 0.2023 0.3275 0.6355 0.2664 0.7280 0.6452 0.5468 0.7301 0.4639 0.5790 1.2702 0.5593 1.7200 1.5153 0.4791 1.6660 0.5782 2.2492 0.7934 1.8968 3.4542 1.5646 0.5348 3.0624 1.1440 0.6284 2.5700 0.7059 3.6865 0.6971 0.7643 3.8569 0.7941 1.3038 1.4800 1.8394 2.0106 0.8790 1.5131 3.1161 1.7615 3.7381 2.1109 2.5464 3.6939 16.5714 11.7180 4.4723 3.5143 3.7383 3.4947 5.6123 13.3490 7.4040 11.8423 9.0056 11.3240 6.2683 6.3536 6.4230 6.4395 6.5323 6.5606 7.8121 0.3458 4.0909 0.2050 0.0299 0.2433 0.0329 5.0935 0.0270 0.0019 0.8514 2.6295 2.4255 24.1259 4.3538 0.0072 11.2517 0.4977 8.4902 11.1809 17.5889 12.0734 3.2430 2.8143 4.7674 56.2312 16.4669 5.1554 11.4249 4.8265 1.0312 109.0347 34.1882 16.9823 33.2850 6.5771 1.2063 29.9221 0.1767 2.6515 1.2572 0.3001 5.8050 17.9635 40.3120 39.4141 2.3447 0.7997 50.3185 24.3988 37.8669 5.9233 27.2147 26.9697 172.0849 35.0570 17.4381 30.0291 8.8911 61.7301 177.2561 156.8177 17.7231 52.6303 288.7596 21.7665 4.5858 9.2704 4.5886 0.3516 23.3561 0.0305 71.6064 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.40 0.46 -0.02 -0.18 -0.46 0.02 -0.18 0.00 0.00 -0.03 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 0.17 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 -0.10 0.00 0.00 -0.19 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 -0.24 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 -0.12 0.00 0.00 -0.28 0.00 0.00 0.15 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