Gaussian 09 GINC-KIMIK2068 CBGUSER 000183437 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.5136999999998 0 1 AuxInfo=1/0/N:21,17,16,14,13,20,19,18,15,12,11,10,9,8,3,2,1,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s4;s5s8;s4;s5s10;s7;s8s12;s9;s1s12s14;s10;s11;s2s16;s3s17s18;s6s7;s20;s13;s14;s16;s17;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11831.inp" -scrdir="/scratch/" chk=000183437.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183437 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 35 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R29 R30 R31 1 2 3 4 4 5 5 6 7 7 7 8 8 9 10 10 11 12 12 13 14 14 16 16 17 17 18 20 21 21 21 15 18 19 8 10 9 11 20 12 20 26 9 13 14 11 16 17 13 15 22 15 23 18 24 19 25 19 21 27 28 29 1.7211 1.7104 1.7108 1.3956 1.3982 1.403 1.393 1.2113 1.4202 1.4234 1.0256 1.4121 1.3887 1.3904 1.4154 1.392 1.3932 1.4129 1.4153 1.1016 1.3995 1.0928 1.4029 1.0925 1.4024 1.0919 1.399 1.5007 1.0991 1.1048 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 8 9 12 12 20 4 4 9 5 5 8 4 4 11 5 5 10 7 7 13 8 8 12 9 9 15 1 1 12 10 10 18 11 11 19 2 2 16 3 3 17 6 6 7 20 20 20 27 27 28 4 5 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 20 20 20 21 21 21 21 21 21 10 11 20 26 26 9 13 13 8 14 14 11 16 16 10 17 17 13 15 15 12 22 22 15 23 23 12 14 14 18 24 24 19 25 25 16 19 19 17 18 18 7 21 21 27 28 29 28 29 29 114.36 113.974 125.85 116.5016 117.6484 122.6156 116.0263 121.3581 123.1986 116.3696 120.4318 122.8937 116.0346 121.0718 122.9581 116.2189 120.8229 121.6863 119.6282 118.6855 119.1127 119.7135 121.1737 118.2447 120.4396 121.3156 120.596 117.2368 122.1671 117.9354 120.5843 121.4803 117.9866 120.5631 121.4503 119.013 119.9442 121.0429 118.9679 119.8917 121.1404 122.4096 124.4281 113.1623 112.759 109.7024 112.7567 106.6478 107.9709 106.6467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 10 10 8 8 11 11 9 9 20 20 26 26 12 12 26 26 4 4 13 13 4 4 9 9 5 5 8 8 4 4 16 16 4 4 11 11 5 5 10 10 7 7 15 15 7 7 13 13 9 9 23 23 10 10 24 24 11 11 25 25 2 2 16 16 6 6 6 7 7 7 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 8 8 10 10 9 9 11 11 12 12 12 12 20 20 20 20 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 9 13 11 16 8 14 10 17 13 15 13 15 6 21 6 21 5 14 5 14 12 22 12 22 15 23 15 23 5 17 5 17 18 24 18 24 19 25 19 25 8 22 8 22 1 14 1 14 1 12 1 12 2 19 2 19 3 18 3 18 3 17 3 17 27 28 29 27 28 29 -0.0029 179.997 0.0029 -179.997 0.0057 -179.9952 -0.0056 179.9953 0.0081 -179.9922 -179.9911 0.0086 -0.0006 179.9997 179.9986 -0.0011 -0.0015 179.9994 179.9986 -0.0005 -179.9995 0.0013 0.0004 -179.9988 -179.9986 0.001 0.0005 -179.9999 0.0015 -179.9995 -179.9986 0.0005 179.9998 -0.0003 -0.0002 179.9997 179.9986 -0.0013 -0.0005 179.9995 179.9993 -0.0014 -0.0004 179.9989 0.0007 -179.9993 -179.9995 0.0004 179.9995 -0.0005 -0.0001 179.9999 -180.0 -0.0001 0.0001 180.0 -179.9998 0.0003 0.0001 -179.9998 0.0 179.9999 -179.9999 0.0 118.7156 0.0154 -118.6819 -61.2847 -179.9849 61.3178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 174 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 29 29 29 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= 11935 NPrTT= 59802 LenC2= 9392 LenP2D= 29551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.39D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00757 0.01009 0.01383 0.01403 0.01424 0.01724 0.01761 0.01866 0.01921 0.01953 0.01962 0.01994 0.01999 0.02003 0.02033 0.02070 0.02082 0.02085 0.02099 0.02119 0.02129 0.02140 0.02142 0.02158 0.07194 0.07493 0.13802 0.15228 0.16000 0.16000 0.16000 0.16004 0.16008 0.16016 0.18260 0.22364 0.23264 0.23380 0.23910 0.24003 0.24479 0.25000 0.25000 0.25000 0.25000 0.25000 0.25022 0.25054 0.25799 0.27748 0.31103 0.32927 0.33184 0.33517 0.33786 0.33904 0.34507 0.34554 0.34646 0.34713 0.37348 0.38232 0.40844 0.41166 0.41880 0.41941 0.42990 0.43392 0.43554 0.44236 0.44809 0.45029 0.45351 0.45657 0.46149 0.46328 0.46889 0.47058 0.50062 0.58943 0.94142 RFO step: Lambda=-2.75528081D-07. 1 2 0.00027336 0.00000006 0.00000006 0.00000005 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 R29 R30 R31 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 A46 A47 A48 A49 A50 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 D69 D70 3.45898 3.41461 3.41525 2.68576 2.67571 2.68665 2.67743 2.38908 2.67088 2.65004 1.93734 2.67402 2.64473 2.65042 2.67889 2.65017 2.64982 2.68705 2.68817 2.06273 2.65236 2.06422 2.66630 2.06484 2.66635 2.06468 2.66632 2.88459 2.08939 2.07699 2.08939 2.01926 2.01255 2.23748 2.00469 2.04101 2.12502 2.04043 2.11774 2.14107 2.05311 2.08900 2.13614 2.04964 2.09741 2.13232 2.05168 2.09918 2.14770 2.08269 2.05279 2.09373 2.10468 2.08478 2.07434 2.08857 2.12028 2.08098 2.06343 2.13877 2.08784 2.08341 2.11193 2.08702 2.08523 2.11094 2.06690 2.11886 2.09743 2.06597 2.11973 2.09749 2.15396 2.14756 1.98167 1.94191 1.89531 1.94187 1.89899 1.88595 1.89898 -0.00003 3.14156 0.00003 -3.14157 0.00005 -3.14155 -0.00005 3.14155 0.00004 -3.14155 -3.14156 0.00003 0.00005 3.14155 -3.14152 -0.00003 -0.00001 3.14159 3.14159 0.00000 3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 -3.14157 0.00001 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14158 0.00001 -3.14159 -3.14158 0.00001 2.08985 0.00025 -2.08931 -1.05164 -3.14125 1.05238 0.00020 -0.00011 -0.00012 0.00008 -0.00003 -0.00007 0.00007 0.00005 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00002 0.00001 -0.00002 0.00006 -0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00000 0.00005 0.00000 0.00006 -0.00003 0.00002 0.00000 0.00002 0.00003 0.00004 0.00008 -0.00006 -0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00009 -0.00006 -0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 -0.00005 0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00004 -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 0.00000 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 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-0.00023 -0.00011 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00003 0.00001 0.00002 -0.00026 0.00028 -0.00031 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 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 0.00026 0.00027 0.00026 -0.00027 -0.00027 -0.00028 0.00083 -0.00039 -0.00044 0.00020 -0.00013 -0.00023 0.00018 0.00007 0.00003 -0.00012 0.00002 0.00000 -0.00005 0.00017 -0.00009 0.00005 -0.00003 0.00015 -0.00008 -0.00002 -0.00001 -0.00006 0.00010 -0.00001 0.00012 -0.00001 0.00009 -0.00017 0.00006 0.00000 0.00006 0.00014 0.00018 0.00008 -0.00029 0.00021 -0.00016 -0.00008 0.00024 -0.00001 0.00009 -0.00008 0.00000 0.00005 -0.00005 -0.00015 -0.00003 0.00018 0.00027 -0.00005 -0.00022 -0.00009 0.00015 -0.00006 -0.00027 0.00012 0.00015 -0.00008 -0.00034 0.00041 -0.00003 -0.00004 0.00008 -0.00009 -0.00002 0.00011 -0.00003 0.00000 0.00004 0.00000 0.00004 -0.00003 -0.00002 -0.00013 0.00014 0.00024 -0.00007 0.00026 -0.00006 -0.00031 -0.00007 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00025 0.00026 -0.00029 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 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 0.00027 0.00025 0.00022 -0.00023 -0.00025 -0.00028 3.45981 3.41421 3.41481 2.68596 2.67558 2.68643 2.67761 2.38915 2.67092 2.64992 1.93736 2.67401 2.64467 2.65059 2.67880 2.65022 2.64979 2.68720 2.68809 2.06271 2.65234 2.06416 2.66640 2.06483 2.66647 2.06467 2.66641 2.88441 2.08944 2.07700 2.08945 2.01940 2.01273 2.23756 2.00440 2.04123 2.12486 2.04035 2.11798 2.14107 2.05320 2.08892 2.13614 2.04969 2.09735 2.13217 2.05165 2.09936 2.14797 2.08264 2.05258 2.09364 2.10482 2.08472 2.07407 2.08869 2.12043 2.08091 2.06309 2.13918 2.08781 2.08337 2.11201 2.08693 2.08521 2.11105 2.06686 2.11886 2.09747 2.06596 2.11977 2.09745 2.15394 2.14743 1.98182 1.94215 1.89523 1.94214 1.89893 1.88564 1.89891 -0.00003 3.14156 0.00002 -3.14157 0.00004 -3.14156 -0.00004 3.14156 0.00000 -3.14158 -3.14156 0.00004 -0.00019 -3.14138 3.14137 0.00019 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00001 0.00000 -3.14158 -3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 -3.14157 0.00001 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14158 0.00000 3.14159 -3.14158 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14158 0.00001 -3.14159 -3.14158 0.00001 2.09012 0.00050 -2.08909 -1.05188 -3.14150 1.05210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000032 0.001242 0.000273 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.680010e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 5 6 7 7 7 8 8 9 10 10 11 12 12 13 14 14 16 16 17 17 18 20 21 21 21 15 18 19 8 10 9 11 20 12 20 26 9 13 14 11 16 17 13 15 22 15 23 18 24 19 25 19 21 27 28 29 1.8304 1.8069 1.8073 1.4212 1.4159 1.4217 1.4168 1.2642 1.4134 1.4023 1.0252 1.415 1.3995 1.4025 1.4176 1.4024 1.4022 1.4219 1.4225 1.0915 1.4036 1.0923 1.4109 1.0927 1.411 1.0926 1.411 1.5265 1.1057 1.0991 1.1057 -DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A44 A45 A46 A47 A48 A49 A50 8 9 12 12 20 4 4 9 5 5 8 4 4 11 5 5 10 7 7 13 8 8 12 9 9 15 1 1 12 10 10 18 11 11 19 2 2 16 3 3 17 6 6 7 20 20 20 27 27 28 4 5 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 20 20 20 21 21 21 21 21 21 10 11 20 26 26 9 13 13 8 14 14 11 16 16 10 17 17 13 15 15 12 22 22 15 23 23 12 14 14 18 24 24 19 25 25 16 19 19 17 18 18 7 21 21 27 28 29 28 29 29 115.6952 115.3109 128.1982 114.8604 116.9414 121.7546 116.9077 121.3377 122.6745 117.6344 119.691 122.3917 117.4357 120.1726 122.1732 117.5524 120.2744 123.054 119.3295 117.6164 119.9617 120.5891 119.4492 118.8507 119.6663 121.483 119.2316 118.2259 122.5425 119.6245 119.3707 121.0048 119.5775 119.4747 120.9479 118.4244 121.4017 120.1739 118.3711 121.4518 120.1771 123.4126 123.046 113.5414 111.2634 108.5932 111.2612 108.8043 108.057 108.8036 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D69 10 10 8 8 11 11 9 9 20 20 26 26 12 12 26 26 4 4 13 13 4 4 9 9 5 5 8 8 4 4 16 16 4 4 11 11 5 5 10 10 7 7 15 15 7 7 13 13 9 9 23 23 10 10 24 24 11 11 25 25 2 2 16 16 6 6 6 7 7 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 8 8 10 10 9 9 11 11 12 12 12 12 20 20 20 20 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 9 13 11 16 8 14 10 17 13 15 13 15 6 21 6 21 5 14 5 14 12 22 12 22 15 23 15 23 5 17 5 17 18 24 18 24 19 25 19 25 8 22 8 22 1 14 1 14 1 12 1 12 2 19 2 19 3 18 3 18 3 17 3 17 27 28 29 27 28 -0.0019 179.9979 0.0017 -179.9986 0.0027 -179.9976 -0.0029 179.9978 0.0025 -179.9975 -179.9983 0.0016 0.0031 -180.0026 180.0039 -0.0018 -0.0003 -180.0001 179.9999 0.0001 179.9999 0.0003 -0.0003 -179.9999 -179.9996 0.0001 0.0001 179.9999 0.0008 -179.9999 -179.999 0.0003 -179.9999 0.0001 -0.0001 179.9998 179.9992 -0.0005 -0.0002 -179.9998 -179.9999 -0.0003 0.0001 179.9998 0.0002 180.0002 -179.9999 0.0001 179.9997 -0.0002 0.0 -180.0 179.9998 -0.0002 -0.0002 179.9998 179.9997 -0.0002 -0.0006 179.9995 0.0005 -179.9996 -179.9995 0.0004 119.7395 0.0142 -119.7088 -60.2548 -179.9801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 336.5136999999998 AuxInfo=1/0/N:21,17,16,14,13,20,19,18,15,12,11,10,9,8,3,2,1,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s4;s5s8;s4;s5s10;s7;s8s12;s9;s1s12s14;s10;s11;s2s16;s3s17s18;s6s7;s20;s13;s14;s16;s17;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.559772 0.000000 10.085453 3.105357 0.000000 5.883732 5.050995 5.884313 0.000000 5.037914 5.882002 5.049499 2.932530 0.000000 5.268036 9.355557 10.483673 4.603458 6.506454 0.000000 3.003565 9.886541 10.322996 4.835610 5.632216 2.311112 0.000000 4.488813 6.281256 6.624765 1.395563 2.476306 4.096125 3.728197 0.000000 3.960526 6.618103 6.281910 2.462939 1.403008 5.190581 4.230741 1.412114 0.000000 6.614720 3.968498 4.487378 1.398151 2.467577 5.996997 6.050674 2.347775 2.734683 0.000000 6.266791 4.490170 3.969701 2.471371 1.392963 6.793378 6.372850 2.743709 2.344560 1.415408 0.000000 2.728509 8.678566 8.938608 3.663328 4.213252 2.907186 1.420231 2.415336 2.811079 4.763085 4.976112 0.000000 4.027572 7.412503 7.991191 2.361517 3.741140 2.765470 2.474126 1.388684 2.442016 3.608705 4.132393 1.412878 0.000000 2.669368 7.988850 7.423157 3.723739 2.373718 5.290124 3.747825 2.432336 1.390402 4.125061 3.610158 2.463835 2.839050 0.000000 1.721109 8.901796 8.662245 4.162668 3.655090 4.311340 2.450998 2.767987 2.394469 4.938558 4.739019 1.415263 2.432860 1.399486 0.000000 7.986306 2.687149 4.007624 2.366641 3.733139 6.802780 7.201617 3.611348 4.126694 1.392012 2.444346 5.995519 4.727550 5.517064 6.294798 0.000000 7.403482 4.007940 2.686581 3.736642 2.365586 8.173799 7.743518 4.136857 3.613704 2.442342 1.393164 6.336887 5.525537 4.738196 5.981213 2.847683 0.000000 8.899083 1.710356 2.696250 3.649567 4.171976 8.178585 8.434133 4.742642 4.942927 2.394866 2.779857 7.157941 5.974678 6.300717 7.267191 1.402858 2.439932 0.000000 8.647130 2.696541 1.710819 4.173836 3.647143 8.772918 8.665994 4.948221 4.740636 2.776601 2.396118 7.300164 6.301296 5.980375 7.135048 2.439144 1.402418 1.399015 0.000000 4.409340 10.143258 10.976248 5.194556 6.603506 1.211279 1.423354 4.383286 5.215578 6.540192 7.125601 2.531962 2.996375 4.991902 3.795560 7.511515 8.518553 8.840995 9.277915 0.000000 5.028258 11.628568 12.465587 6.695113 7.992713 2.403038 2.440957 5.855813 6.592018 8.039263 8.590596 3.808107 4.476011 6.188739 4.871838 9.006986 9.981557 10.340823 10.770684 1.500670 0.000000 4.922510 7.446356 8.438078 2.564342 4.631791 2.047083 2.742031 2.158335 3.435584 3.952949 4.774622 2.195677 1.101582 3.940400 3.443646 4.827124 6.144462 6.178116 6.727540 2.697402 4.184166 0.000000 2.819026 8.453565 7.480475 4.618481 2.586425 6.334550 4.627847 3.425796 2.160289 4.776534 3.967242 3.456448 3.931797 1.092755 2.177702 6.148309 4.857012 6.743763 6.203760 5.947852 7.047500 5.033102 0.000000 8.450594 2.859094 4.878510 2.580947 4.626466 6.527294 7.276654 3.966071 4.775245 2.163073 3.436369 6.208368 4.841745 6.142788 6.731595 1.092521 3.940184 2.182277 3.435194 7.377023 8.842775 4.689174 6.890952 0.000000 7.455025 4.877581 2.857189 4.630256 2.582405 8.882655 8.202136 4.788552 3.973887 3.434424 2.163375 6.781905 6.156999 4.860828 6.206695 3.939574 1.091905 3.434911 2.181050 9.108280 10.531555 6.894677 4.730898 5.032063 0.000000 2.496151 10.752043 10.990645 5.712872 6.127616 3.197466 1.025579 4.504734 4.758452 6.852071 7.021017 2.090160 3.370340 3.993234 2.596395 8.065517 8.355892 9.246713 9.371716 2.105359 2.533744 3.754483 4.694679 8.209972 8.708957 0.000000 4.964917 12.154951 12.873714 7.196980 8.294613 3.132728 2.764769 6.281554 6.901696 8.505457 8.973121 4.130589 4.941538 6.378307 5.032572 9.520402 10.351202 10.827877 11.195370 2.176246 1.099059 4.764100 7.161308 9.405553 10.846981 2.603915 0.000000 6.110797 11.908218 12.993103 7.133145 8.741143 2.558301 3.381758 6.468637 7.356735 8.516471 9.209767 4.654116 5.082218 7.096044 5.832457 9.360229 10.601850 10.732506 11.284799 2.142571 1.104836 4.569200 8.008148 9.070420 11.228904 3.615068 1.767582 0.000000 4.965465 12.154703 12.873643 7.196856 8.294754 3.132537 2.764979 6.281552 6.901835 8.505357 8.973135 4.130757 4.941509 6.378587 5.032901 9.520210 10.351212 10.827709 11.195292 2.176220 1.099062 4.763917 7.161661 9.405280 10.847059 2.604289 1.777989 1.767573 0.000000 0.5643049 0.0966127 0.0825328 -18.75945 -14.05348 -10.02561 -9.99569 -9.99494 -9.99051 -9.99021 -9.98017 -9.97856 -9.97813 -9.97811 -9.93615 -9.93578 -9.93507 -9.92143 -9.91479 -9.21436 -9.20067 -9.20035 -7.03948 -7.02623 -7.02613 -7.02591 -7.02591 -7.01247 -7.01215 -7.01166 -7.01132 -1.04825 -1.01613 -1.00022 -0.88831 -0.86837 -0.84076 -0.81326 -0.80924 -0.77830 -0.73200 -0.71501 -0.69225 -0.68491 -0.66093 -0.61800 -0.60959 -0.59125 -0.56229 -0.54211 -0.53885 -0.50711 -0.48713 -0.46852 -0.45452 -0.44745 -0.44324 -0.43253 -0.42891 -0.42637 -0.41394 -0.41190 -0.39333 -0.39096 -0.38298 -0.37694 -0.37653 -0.37380 -0.37213 -0.36640 -0.36339 -0.34863 -0.32438 -0.31825 -0.31154 -0.30291 -0.30129 -0.29575 -0.27216 -0.26419 -0.24970 -0.22905 -0.22766 -0.21928 -0.18382 -0.07003 -0.06408 -0.05990 -0.04088 -0.01687 -0.00936 -0.00239 0.02299 0.04835 0.05309 0.07817 0.09084 0.09240 0.10109 0.11548 0.12291 0.12995 0.13787 0.14502 0.14664 0.14932 0.16448 0.17402 0.18132 0.18990 0.19835 0.20748 0.21526 0.22989 0.23423 0.23765 0.23876 0.24982 0.25626 0.26582 0.28354 0.28384 0.28511 0.30067 0.30452 0.31225 0.31738 0.32595 0.33261 0.33639 0.33900 0.34495 0.34522 0.35289 0.35423 0.36329 0.36926 0.37692 0.38079 0.39123 0.39556 0.40104 0.40687 0.41537 0.41971 0.43305 0.43517 0.44807 0.46176 0.48647 0.49280 0.49721 0.50793 0.51285 0.52111 0.54020 0.54630 0.55442 0.56460 0.58598 0.59844 0.61418 0.62631 0.63578 0.64102 0.64289 0.64575 0.66282 0.67721 0.68157 0.69060 0.70855 0.71250 0.71661 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7.614637 8.640516 2.618773 4.655018 2.157976 2.739502 2.169087 3.443258 4.024821 4.835091 2.177046 1.091548 3.929239 3.426695 4.929129 6.214246 6.291458 6.835465 2.762747 4.279960 0.000000 2.920295 8.638999 7.629689 4.635780 2.621066 6.420732 4.629728 3.425880 2.162613 4.823769 4.026247 3.470358 3.930011 1.092339 2.182794 6.204866 4.940179 6.834761 6.299596 5.951128 7.042275 5.021536 0.000000 8.626485 2.908045 4.998340 2.608537 4.636732 6.719991 7.369323 4.019797 4.816563 2.159582 3.430667 6.290740 4.913479 6.195841 6.797600 1.092664 3.921972 2.184710 3.442100 7.540718 9.042987 4.785354 6.933648 0.000000 7.641791 4.996734 2.905976 4.639324 2.613044 9.053431 8.278558 4.831094 4.023550 3.432041 2.160466 6.865203 6.211775 4.936986 6.285078 3.921900 1.092581 3.441696 2.184064 9.216006 10.648915 6.949093 4.806873 5.014422 0.000000 2.453563 10.916995 11.155227 5.752851 6.143441 3.232170 1.025198 4.508639 4.754856 6.910485 7.073081 2.065666 3.371483 3.961635 2.560001 8.145265 8.418206 9.342186 9.462062 2.078548 2.523660 3.745247 4.659932 8.284175 8.755439 0.000000 4.843424 12.387849 13.097879 7.305170 8.332057 3.180552 2.754620 6.332177 6.921221 8.624402 9.065261 4.116086 4.990757 6.344412 4.985908 9.678355 10.450579 10.992484 11.339572 2.185563 1.105656 4.831732 7.109089 9.573462 10.918817 2.572638 0.000000 6.042558 12.177918 13.276945 7.278566 8.821718 2.566374 3.369813 6.553579 7.415836 8.676751 9.345266 4.656450 5.154617 7.101582 5.816994 9.563976 10.746909 10.943579 11.477938 2.146618 1.099098 4.661228 7.999470 9.283738 11.348535 3.592830 1.792740 0.000000 4.844010 12.387757 13.097955 7.305171 8.332296 3.180367 2.754892 6.332286 6.921458 8.624433 9.065394 4.116334 4.990831 6.344773 4.986304 9.678309 10.450716 10.992464 11.339635 2.185535 1.105656 4.831657 7.109515 9.573340 10.919015 2.573120 1.789634 1.792731 0.000000 0.5507930 0.0922382 0.0790472 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= 224 224 225 227 227 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 11935 NPrTT= 59802 LenC2= 9296 LenP2D= 29191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.65D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 222 222 222 222 225 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2197.25733567992 -2197.23856407485 0.018771605068 -2197.46335477835 -0.224790703494 -2197.44589898194 0.017455796401 -2197.58129107336 -0.135392091413 -2197.58400598207 -0.002714908714 -2197.58537638607 -0.001370404002 -2197.58564445785 -0.000268071781 -2197.58565299476 -0.000008536903 -2197.58553828751 0.000114707249 -2197.58554565127 -0.000007363764 -2197.58554312696 0.000002524312 -2197.58554643543 -0.000003308472 -2197.58554650808 -0.000000072649 -2197.58554651068 -0.000000002600 -2197.58554651085 -0.000000000171 -2197.58554651083 0.000000000016 -2197.58554651085 -0.000000000013 -2197.58554651 18 2.191190347462e+03 -9.025571449565e+03 2.717688361847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209108 IEndB= 209108 NGot= 402653184 MDV= 402523467 LenX= 402523467 LenY= 402460526 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72651664e+00 -7.58656260e-01 6.10998867e-04 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 17 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.039244062 -0.032071302 0.000033812 -0.035257476 0.035872629 -0.000040670 -0.046241489 -0.019445047 0.000018024 -0.001265520 0.006586552 -0.000006080 0.001685802 -0.006286407 0.000006553 -0.041810685 0.061878784 -0.000056659 0.000212202 0.003964457 -0.000004514 0.007954098 -0.006358563 0.000008029 0.003628031 -0.001514764 0.000001923 -0.003773431 0.002415161 -0.000002658 -0.008238973 0.001422161 -0.000002044 0.011684340 0.006079928 -0.000006750 0.000685799 0.007557517 -0.000008290 0.002259009 0.001875872 -0.000001936 -0.025743062 0.020476650 -0.000022665 -0.002376541 -0.002859357 0.000003030 -0.000106207 0.003738134 -0.000004072 0.025781120 -0.013445496 0.000016198 0.028430160 0.002624618 -0.000001451 0.030157570 -0.065750507 0.000062160 0.017460615 0.010633402 -0.000010196 -0.000530363 -0.008779612 0.000008915 -0.000753833 0.000822496 -0.000000635 0.000858487 -0.000802132 0.000000720 0.000899325 0.000052287 0.000000471 -0.001453006 0.000961648 0.000000875 -0.000035029 -0.004051762 0.003247154 -0.003319540 -0.001542106 0.000001558 -0.000035465 -0.004055240 -0.003240801 0.065750507 0.016015855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2197.60815685476 -2197.60816474823 -0.000007893464 -2197.60816172540 0.000003022822 -2197.60816554793 -0.000003822526 -2197.60816568026 -0.000000132333 -2197.60816568473 -0.000000004465 -2197.60816568676 -0.000000002035 -2197.60816568691 -0.000000000145 -2197.60816568690 0.000000000009 -2197.60816569 9 2.190015806791e+03 -8.952204981309e+03 2.681550177840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209108 IEndB= 209108 NGot= 402653184 MDV= 402523467 LenX= 402523467 LenY= 402460526 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V -100.735272 -100.720858 -100.720430 -18.842715 -18.840524 -18.758167 -14.063578 -10.028444 -10.005545 -10.004898 -10.001550 -10.001250 -9.993124 -9.992759 -9.992342 -9.991155 -9.946510 -9.946350 -9.945639 -9.932617 -9.918870 -9.214192 -9.199758 -9.199328 -7.039785 -7.026396 -7.025998 -7.025872 -7.025575 -7.011627 -7.011200 -7.011064 -7.010627 -1.040632 -1.008605 -0.972466 -0.891621 -0.850500 -0.829414 -0.801482 -0.792394 -0.777300 -0.733772 -0.718851 -0.699354 -0.687813 -0.668526 -0.621426 -0.613378 -0.595449 -0.566051 -0.547143 -0.544165 -0.510150 -0.488954 -0.467362 -0.453127 -0.442992 -0.441835 -0.436709 -0.427803 -0.425310 -0.417434 -0.415101 -0.390595 -0.388305 -0.380375 -0.374905 -0.373191 -0.372923 -0.371627 -0.367562 -0.363636 -0.343300 -0.322113 -0.314340 -0.310518 -0.304091 -0.299743 -0.293455 -0.274767 -0.269666 -0.255796 -0.238511 -0.226890 -0.223857 -0.193638 -0.080568 -0.071071 -0.069294 -0.056825 -0.051215 -0.047668 -0.018585 -0.000269 0.002747 0.046015 0.067929 0.077827 0.088015 0.090308 0.101753 0.117535 0.122799 0.131749 0.134498 0.139192 0.147943 0.157247 0.165796 0.172462 0.184713 0.190735 0.201765 0.209912 0.225478 0.226691 0.231761 0.237802 0.242705 0.252850 0.258541 0.274135 0.280450 0.280903 0.295609 0.299998 0.308824 0.310723 0.319393 0.321133 0.327389 0.336978 0.341268 0.341821 0.344146 0.349218 0.354786 0.364287 0.365208 0.367819 0.382795 0.390690 0.391860 0.396474 0.400443 0.407936 0.424543 0.430363 0.440721 0.454664 0.478199 0.480908 0.484680 0.491372 0.502023 0.513818 0.520231 0.544248 0.546041 0.558152 0.574696 0.584921 0.591277 0.615907 0.625974 0.636354 0.643933 0.644896 0.660750 0.674106 0.675399 0.682370 0.705210 0.705819 0.708641 0.712863 0.749986 0.752804 0.767945 0.823933 0.836772 0.840834 0.850630 0.854809 0.863769 0.867528 0.885555 0.898502 0.917491 0.939105 0.951023 0.964298 0.975325 0.980902 0.986515 1.007435 1.035629 1.037380 1.064819 1.086748 1.091862 1.124566 1.149327 1.172248 1.195247 1.212549 1.221299 1.247116 1.286519 1.332078 1.379981 1.404723 1.457638 1.664501 1.752470 1.782594 5.841742 5.844243 5.847607 5.878274 5.882816 5.883681 5.904089 5.907530 5.944602 8.735694 8.824901 8.893460 22.213613 22.257545 22.391821 22.466461 22.500238 22.530592 22.570243 22.596294 22.607038 22.639478 22.649291 22.680607 22.750961 22.760459 31.473702 41.522695 41.527194 41.531420 217.631785 217.731498 217.807382 137.016865 137.016864 137.016863 29.115454 29.115351 29.117326 22.044543 15.958827 15.955344 15.954731 15.955089 15.954391 15.956369 15.955772 15.955626 15.956067 15.953406 15.953457 15.953491 15.952586 15.954817 21.398295 21.398280 21.398275 20.479579 20.496833 20.478632 20.498204 20.478620 20.497932 20.497935 20.498205 20.498224 2.411905 2.698017 2.450201 2.078346 1.863995 2.072279 2.351270 2.733038 2.241897 1.804635 1.947279 2.093509 1.846424 2.061695 1.843088 1.727558 1.649738 1.578883 1.899834 1.734559 1.718892 1.623151 1.928041 1.752201 1.609666 1.298938 1.686995 1.378572 1.124272 1.319434 1.772077 1.078486 1.966091 1.876368 1.869660 1.782720 2.347242 1.353054 1.733915 2.009861 1.506859 1.707508 2.233621 1.986057 2.400574 1.903621 2.304951 2.552093 1.993212 1.630646 1.809004 1.738983 2.399762 2.090974 1.792980 1.549526 1.626375 2.664226 1.965090 2.719844 2.096837 2.559055 3.006157 1.382113 1.960503 2.154284 1.323996 2.138827 2.441666 1.835433 1.306247 1.809280 2.154491 1.657579 1.184357 1.812384 1.186534 1.582337 1.510293 1.869704 1.798292 1.996311 1.797860 1.225129 1.607242 1.199653 1.367302 1.275018 1.457460 1.746984 1.652218 1.302331 1.304679 1.396487 1.376486 2.052503 1.950751 1.957202 2.075581 2.081658 1.358297 1.837560 2.020570 1.495095 2.140496 1.507331 2.139280 2.089095 2.318205 1.438406 2.218570 2.224078 2.350402 2.437672 2.329452 1.520003 2.005639 1.488081 2.880903 1.522742 2.611628 2.534276 2.707829 2.379255 2.630134 1.981652 2.349864 1.770923 2.707326 2.902932 3.540992 2.515772 3.103677 2.761430 2.781113 3.146287 2.631336 3.082256 2.754986 2.316985 2.624933 3.205308 2.796329 2.770114 2.631855 2.678611 2.539992 2.882913 2.940607 2.851407 2.728532 2.642842 2.789631 2.620761 2.685143 2.747040 2.851290 2.814952 2.914289 2.884814 3.013131 2.817128 2.860729 2.987211 3.073788 2.531583 2.660499 2.932265 3.445890 2.985514 3.102435 3.643617 3.428230 2.930327 2.756103 3.136046 2.863635 2.950896 3.371425 3.405668 3.573785 4.982465 5.431913 5.508421 16.525678 16.519027 16.516707 16.514705 16.576516 16.577857 16.513161 16.575640 16.512159 34.835058 34.882915 34.912641 57.405855 57.408211 57.404901 57.406294 57.409484 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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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 28 29 Cl Cl Cl O O O N C C C C C C C C C C C C C C H H H H H H H H -0.045874 0.003833 0.002746 -0.267377 -0.267954 -0.251920 -0.446866 0.300426 0.239182 0.261885 0.272720 0.732915 -0.521932 -0.406126 -0.452940 -0.350552 -0.353129 -0.084255 -0.083027 0.224977 -0.795662 0.346137 0.286890 0.291870 0.289100 0.320724 0.241752 0.270684 0.241772 0.00000 1.71230256e+00 -9.11475131e-01 9.05649924e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3522 -2.3167 0.0023 4.9304 -129.9508 -146.1206 -143.2309 -2.1265 0.0008 0.0027 9.8167 -6.3532 -3.4635 -2.1265 0.0008 0.0027 431.3513 -1.5231 0.0222 8.2914 -5.9055 0.0259 52.1173 10.4585 0.0412 0.0440 -12532.0868 -2322.4538 -155.1947 493.9987 -0.7755 244.1536 1.1095 -0.5827 1.1991 -2664.4609 -2258.2587 -427.4382 0.4297 -0.0820 114.3786 0 -2197.6081657 9.585E-9 6.351E-5 7.2984552,-4.7234601,-2.5749951,-1.5809983,0.0005641,0.0020296 C01 [X(C14H8Cl3N1O3)] 1.7123026 -0.9114751 0.0009056 @ 0.000141640 -0.000140690 0.000000189 0.000080792 -0.000072095 0.000000086 0.000112901 0.000041169 -0.000000070 -0.000095788 0.000006805 -0.000000198 0.000129428 0.000020457 -0.000000377 -0.000010314 0.000051924 -0.000005704 0.000031203 0.000029715 -0.000002872 0.000127910 -0.000059945 0.000000033 -0.000133879 -0.000016430 0.000000195 0.000067474 0.000008613 0.000000060 -0.000113056 0.000060692 0.000000043 0.000054521 -0.000026735 -0.000000769 -0.000095581 0.000039229 0.000000142 0.000045186 -0.000108724 0.000000256 -0.000166887 0.000221501 -0.000000417 0.000015639 0.000001338 0.000000037 0.000057614 -0.000028564 0.000000035 -0.000102337 0.000127814 -0.000000171 -0.000177864 -0.000075275 0.000000057 0.000063490 -0.000051534 0.000014733 -0.000098761 0.000023764 -0.000004656 0.000003307 -0.000015598 0.000000195 0.000002043 0.000011652 -0.000000007 0.000006260 0.000001091 0.000000011 0.000006567 -0.000002469 0.000000002 -0.000018318 -0.000017450 -0.000000575 0.000030859 -0.000015528 0.000002024 0.000003297 0.000000635 -0.000000179 0.000032654 -0.000015364 -0.000002102 336.5136999999998 AuxInfo=1/0/N:21,17,16,14,13,20,19,18,15,12,11,10,9,8,3,2,1,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s4;s5s8;s4;s5s10;s7;s8s12;s9;s1s12s14;s10;s11;s2s16;s3s17s18;s6s7;s20;s13;s14;s16;s17;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000183437 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H8Cl3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.5136999999998 0 1 AuxInfo=1/0/N:21,17,16,14,13,20,19,18,15,12,11,10,9,8,3,2,1,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s4;s5s8;s4;s5s10;s7;s8s12;s9;s1s12s14;s10;s11;s2s16;s3s17s18;s6s7;s20;s13;s14;s16;s17;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12311.inp" -scrdir="/scratch/" chk=000183437-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183437 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 35 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000322 0.000078 0.004598 0.001374 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.502627e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1883.0308303303 250 572 250 87 87 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 29 29 29 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 0 0 336.5136999999998 AuxInfo=1/0/N:21,17,16,14,13,20,19,18,15,12,11,10,9,8,3,2,1,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s4;s5s8;s4;s5s10;s7;s8s12;s9;s1s12s14;s10;s11;s2s16;s3s17s18;s6s7;s20;s13;s14;s16;s17;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.860797 0.000000 10.363952 3.295429 0.000000 6.031743 5.173223 6.035820 0.000000 5.193874 6.035484 5.175039 2.930563 0.000000 5.355722 9.611771 10.796283 4.765615 6.647082 0.000000 3.030767 10.068751 10.522027 4.896286 5.678626 2.348922 0.000000 4.611046 6.443862 6.799640 1.421244 2.489127 4.224513 3.756133 0.000000 4.092870 6.789961 6.441205 2.477710 1.421716 5.313651 4.258072 1.415028 0.000000 6.794385 4.083242 4.620362 1.415923 2.481134 6.177628 6.133005 2.402048 2.780817 0.000000 6.452753 4.619043 4.082547 2.482945 1.416834 6.969277 6.452818 2.792823 2.398140 1.417609 0.000000 2.813723 8.864137 9.139257 3.718144 4.266937 2.973039 1.413370 2.443004 2.845692 4.844955 5.060836 0.000000 4.125228 7.576727 8.178552 2.403944 3.767324 2.879786 2.492346 1.399529 2.453751 3.673038 4.192316 1.421924 0.000000 2.783977 8.176010 7.591204 3.749182 2.416230 5.380348 3.751019 2.436288 1.402542 4.183314 3.679542 2.478223 2.837701 0.000000 1.830413 9.087608 8.841066 4.201331 3.701080 4.381098 2.447615 2.780699 2.415968 5.006885 4.814061 1.422516 2.433244 1.403567 0.000000 8.177892 2.771800 4.124165 2.408617 3.754032 7.007103 7.304076 3.681158 4.183220 1.402411 2.444342 6.092935 4.811890 5.585724 6.375675 0.000000 7.604572 4.123439 2.771372 3.755488 2.410726 8.358182 7.833793 4.195023 3.679584 2.445428 1.402224 6.432782 5.594488 4.825618 6.071107 2.829390 0.000000 9.118127 1.806933 2.813908 3.706898 4.228608 8.394801 8.553486 4.833866 5.029548 2.431819 2.812360 7.276730 6.076048 6.401024 7.374416 1.410945 2.446036 0.000000 8.867230 2.812926 1.807272 4.228603 3.708280 8.990265 8.784115 5.038291 4.829226 2.813358 2.431100 7.421143 6.401516 6.084942 7.245092 2.445974 1.410971 1.410953 0.000000 4.396792 10.376995 11.230019 5.312199 6.677011 1.264247 1.402342 4.453630 5.269387 6.674031 7.244444 2.532881 3.057432 5.003388 3.788232 7.676538 8.646364 9.016768 9.444370 0.000000 4.961867 11.893429 12.736368 6.838439 8.074301 2.456238 2.450840 5.943899 6.654060 8.196072 8.724681 3.824922 4.557822 6.198928 4.864696 9.201224 10.123976 10.543227 10.956823 1.526459 0.000000 4.990089 7.614637 8.640516 2.618773 4.655018 2.157976 2.739502 2.169087 3.443258 4.024822 4.835091 2.177046 1.091548 3.929239 3.426695 4.929129 6.214246 6.291459 6.835466 2.762747 4.279960 0.000000 2.920295 8.638998 7.629688 4.635780 2.621066 6.420732 4.629728 3.425879 2.162613 4.823769 4.026246 3.470358 3.930010 1.092338 2.182793 6.204865 4.940179 6.834760 6.299596 5.951127 7.042275 5.021535 0.000000 8.626484 2.908045 4.998341 2.608536 4.636732 6.719990 7.369322 4.019797 4.816563 2.159581 3.430668 6.290740 4.913478 6.195841 6.797599 1.092664 3.921971 2.184711 3.442101 7.540717 9.042987 4.785354 6.933647 0.000000 7.641791 4.996734 2.905976 4.639324 2.613044 9.053431 8.278558 4.831094 4.023550 3.432041 2.160466 6.865203 6.211775 4.936986 6.285078 3.921900 1.092581 3.441695 2.184063 9.216006 10.648915 6.949093 4.806873 5.014422 0.000000 2.453563 10.916996 11.155227 5.752852 6.143442 3.232170 1.025198 4.508639 4.754857 6.910485 7.073082 2.065666 3.371483 3.961636 2.560002 8.145266 8.418206 9.342186 9.462062 2.078547 2.523660 3.745247 4.659932 8.284174 8.755440 0.000000 4.843424 12.387849 13.097879 7.305170 8.332057 3.180552 2.754620 6.332177 6.921222 8.624402 9.065261 4.116087 4.990757 6.344413 4.985909 9.678356 10.450580 10.992485 11.339573 2.185564 1.105655 4.831732 7.109090 9.573461 10.918818 2.572638 0.000000 6.042558 12.177918 13.276945 7.278566 8.821718 2.566374 3.369813 6.553579 7.415836 8.676750 9.345266 4.656449 5.154617 7.101582 5.816994 9.563976 10.746908 10.943578 11.477938 2.146617 1.099098 4.661228 7.999469 9.283737 11.348535 3.592829 1.792739 0.000000 4.844010 12.387757 13.097955 7.305170 8.332295 3.180366 2.754892 6.332285 6.921458 8.624432 9.065394 4.116334 4.990831 6.344773 4.986305 9.678309 10.450715 10.992464 11.339635 2.185535 1.105656 4.831657 7.109514 9.573339 10.919015 2.573119 1.789634 1.792732 0.000000 C14H8Cl3NO3 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 0 0 336.5136999999998 AuxInfo=1/0/N:21,17,16,14,13,20,19,18,15,12,11,10,9,8,3,2,1,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClOOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s4;s5s8;s4;s5s10;s7;s8s12;s9;s1s12s14;s10;s11;s2s16;s3s17s18;s6s7;s20;s13;s14;s16;s17;s7;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5507930 0.0922382 0.0790472 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= 11935 NPrTT= 59802 LenC2= 9296 LenP2D= 29191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.65D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 222 222 223 223 225 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2197.28975383639 -2196.57085945563 0.718894380761 -2197.22275785363 -0.651898398004 -2197.54596174339 -0.323203889759 -2197.58127130304 -0.035309559650 -2197.60399852684 -0.022727223799 -2197.60713364383 -0.003135116995 -2197.60778042000 -0.000646776165 -2197.60788494957 -0.000104529572 -2197.60790686031 -0.000021910741 -2197.60791340673 -0.000006546415 -2197.60821054983 -0.000297143106 -2197.60821525238 -0.000004702544 -2197.60821143185 0.000003820523 -2197.60821632228 -0.000004890426 -2197.60821648724 -0.000000164961 -2197.60821649199 -0.000000004748 -2197.60821649207 -0.000000000077 -2197.60821649214 -0.000000000075 -2197.60821649213 0.000000000008 -2197.60821649 20 2.190015851797e+03 -8.952205425224e+03 2.681550526604e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209512 IEndB= 209512 NGot= 402653184 MDV= 402523063 LenX= 402523063 LenY= 402460122 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 90 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.58D-14 1.11D-09 XBig12= 7.66D+02 1.29D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.58D-14 1.11D-09 XBig12= 1.77D+02 2.34D+00. 87 vectors produced by pass 2 Test12= 1.58D-14 1.11D-09 XBig12= 8.85D-01 1.24D-01. 87 vectors produced by pass 3 Test12= 1.58D-14 1.11D-09 XBig12= 2.49D-03 5.99D-03. 82 vectors produced by pass 4 Test12= 1.58D-14 1.11D-09 XBig12= 6.02D-07 6.30D-05. 24 vectors produced by pass 5 Test12= 1.58D-14 1.11D-09 XBig12= 7.28D-11 1.02D-06. 2 vectors produced by pass 6 Test12= 1.58D-14 1.11D-09 XBig12= 1.51D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 456 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.112 1.366 207.237 -0.001 0.000 76.273 600.424 12.858 458.738 -0.003 -0.001 113.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2567.700S 2017-10-15T16:20:15.000+02:00 -100.73526 -100.72086 -100.72042 -18.84272 -18.84053 -18.75817 -14.06357 -10.02845 -10.00554 -10.00489 -10.00154 -10.00124 -9.99312 -9.99275 -9.99234 -9.99115 -9.94650 -9.94635 -9.94563 -9.93261 -9.91887 -9.21418 -9.19976 -9.19932 -7.03978 -7.02639 -7.02600 -7.02586 -7.02557 -7.01163 -7.01119 -7.01107 -7.01062 -1.04063 -1.00861 -0.97247 -0.89162 -0.85050 -0.82941 -0.80148 -0.79239 -0.77730 -0.73377 -0.71885 -0.69935 -0.68781 -0.66852 -0.62142 -0.61338 -0.59545 -0.56605 -0.54714 -0.54416 -0.51015 -0.48895 -0.46736 -0.45313 -0.44299 -0.44183 -0.43671 -0.42780 -0.42531 -0.41743 -0.41510 -0.39059 -0.38830 -0.38037 -0.37491 -0.37319 -0.37293 -0.37162 -0.36756 -0.36364 -0.34330 -0.32211 -0.31434 -0.31052 -0.30409 -0.29974 -0.29345 -0.27477 -0.26966 -0.25580 -0.23851 -0.22689 -0.22386 -0.19364 -0.08057 -0.07107 -0.06929 -0.05682 -0.05121 -0.04766 -0.01858 -0.00027 0.00275 0.04602 0.06793 0.07784 0.08801 0.09031 0.10176 0.11753 0.12280 0.13175 0.13449 0.13918 0.14794 0.15725 0.16578 0.17246 0.18469 0.19072 0.20176 0.20991 0.22547 0.22678 0.23175 0.23781 0.24270 0.25291 0.25855 0.27412 0.28045 0.28087 0.29560 0.30000 0.30881 0.31071 0.31941 0.32113 0.32738 0.33697 0.34125 0.34183 0.34414 0.34920 0.35479 0.36429 0.36527 0.36787 0.38283 0.39069 0.39186 0.39649 0.40047 0.40794 0.42453 0.43037 0.44071 0.45466 0.47819 0.48090 0.48468 0.49136 0.50201 0.51380 0.52023 0.54425 0.54602 0.55814 0.57468 0.58492 0.59127 0.61591 0.62598 0.63635 0.64393 0.64490 0.66074 0.67411 0.67540 0.68237 0.70519 0.70582 0.70866 0.71286 0.75000 0.75281 0.76795 0.82392 0.83677 0.84084 0.85065 0.85483 0.86376 0.86754 0.88558 0.89851 0.91748 0.93911 0.95102 0.96431 0.97536 0.98091 0.98655 1.00744 1.03561 1.03737 1.06482 1.08674 1.09187 1.12454 1.14931 1.17223 1.19524 1.21254 1.22130 1.24713 1.28654 1.33209 1.37997 1.40472 1.45764 1.66450 1.75246 1.78258 5.84174 5.84422 5.84756 5.87825 5.88282 5.88368 5.90408 5.90754 5.94460 8.73569 8.82491 8.89346 22.21362 22.25755 22.39182 22.46647 22.50024 22.53060 22.57025 22.59629 22.60704 22.63948 22.64930 22.68061 22.75097 22.76046 31.47371 41.52269 41.52719 41.53141 217.63179 217.73151 217.80738 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 28 29 Cl Cl Cl O O O N C C C C C C C C C C C C C C H H H H H H H H -0.045814 0.003846 0.002739 -0.267359 -0.267937 -0.251852 -0.446780 0.300324 0.239328 0.262016 0.272588 0.732999 -0.521940 -0.406121 -0.453144 -0.350570 -0.353109 -0.084170 -0.083132 0.224855 -0.795732 0.346151 0.286881 0.291864 0.289102 0.320717 0.241772 0.270690 0.241792 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 20 21 Cl Cl Cl O O O N C C C C C C C C C C C C C C -0.045814 0.003846 0.002739 -0.267359 -0.267937 -0.251852 -0.126063 0.300324 0.239328 0.262016 0.272588 0.732999 -0.175790 -0.119240 -0.453144 -0.058706 -0.064007 -0.084170 -0.083132 0.224855 -0.041478 0.00000 -1.76590386e+00 -8.02908930e-01 1.09836736e-04 3.76112240e+02 1.36642926e+00 2.07236773e+02 -1.09517635e-03 2.82396000e-05 7.62729255e+01 -68.3275 -3.4604 -0.0021 -0.0018 0.0005 1.9838 4.6191 23.8679 37.9096 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 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|A|A|A|A|A|A -68.3237 23.8627 37.8992 69.3947 83.4646 85.8118 116.6980 138.5468 147.2984 177.8010 185.8077 197.8274 229.7705 234.3760 263.6612 284.0416 304.1470 362.4401 366.2188 388.8699 395.1691 443.9738 450.3234 454.2681 500.3375 512.4324 534.7968 571.7826 585.5650 609.8782 617.0485 621.2000 657.3507 659.8955 678.0690 714.4680 718.0381 728.1660 787.0379 839.5793 846.9367 847.0354 866.4467 895.2277 922.9687 933.5335 966.1155 1011.3930 1033.9521 1098.7662 1100.7839 1108.9696 1162.4324 1217.1649 1225.7588 1231.8588 1252.7385 1301.6931 1354.7969 1365.7495 1373.9689 1379.5164 1419.9688 1444.0063 1462.4726 1467.6158 1475.9556 1506.9972 1573.7463 1587.0921 1607.0153 1634.1139 1641.1214 2990.6424 3075.6712 3138.7144 3182.2551 3184.3466 3184.6446 3186.8448 3488.7976 1.0363 10.9093 13.6286 5.4268 7.4783 6.2604 10.1425 10.5022 9.1691 24.8266 6.9222 14.2854 5.7364 9.6745 9.1148 7.2022 7.2540 10.3956 11.8874 9.4592 9.7583 3.1036 3.2488 7.6910 5.3635 6.3270 8.7803 3.9628 7.5674 8.9170 6.8094 6.3144 7.3532 3.7298 1.6293 2.1243 7.3217 7.4677 5.8508 1.4243 5.9443 1.4030 1.3865 7.4072 1.3747 6.4301 2.5269 2.0803 1.6639 1.8679 4.5324 9.0973 2.0341 1.2496 1.4135 3.1415 4.0345 4.3521 8.3548 8.3263 5.2954 1.3152 9.1905 1.2184 3.5465 1.0462 2.5140 2.6676 7.3490 8.5594 8.3921 5.1379 7.9498 1.0384 1.0982 1.0982 1.0923 1.0932 1.0925 1.0932 1.0765 0.0029 0.0037 0.0115 0.0154 0.0307 0.0272 0.0814 0.1188 0.1172 0.4624 0.1408 0.3294 0.1784 0.3131 0.3733 0.3424 0.3954 0.8046 0.9393 0.8428 0.8978 0.3604 0.3882 0.9351 0.7911 0.9789 1.4796 0.7633 1.5288 1.9541 1.5276 1.4356 1.8721 0.9570 0.4414 0.6389 2.2241 2.3329 2.1353 0.5915 2.5122 0.5931 0.6133 3.4976 0.6900 3.3016 1.3896 1.2538 1.0481 1.3287 3.2358 6.5917 1.6194 1.0907 1.2513 2.8087 3.7305 4.3447 9.0352 9.1505 5.8899 1.4746 10.9181 1.4969 4.4692 1.3276 3.2267 3.5693 10.7237 12.7027 12.7691 8.0835 12.6150 5.4717 6.1211 6.3743 6.5171 6.5310 6.5281 6.5414 7.7197 0.2336 0.3426 0.3238 10.6034 1.8599 0.0503 0.0727 3.3649 0.6042 0.2859 0.2963 0.0529 0.0086 1.7888 2.7370 0.0164 0.4664 2.8780 2.4427 4.2861 17.7579 3.1082 16.4003 12.5892 0.4119 0.4460 3.1120 1.3020 0.0948 1.9965 0.5084 15.9287 8.6795 1.5491 35.1529 39.5343 3.2530 19.5306 5.3138 0.1407 222.6252 14.1386 55.2985 33.9623 54.3818 2.6802 41.2519 13.4517 8.8205 138.6513 28.4404 13.4266 61.4269 2.0757 11.7559 89.8421 380.4541 113.6992 1.6210 145.4186 63.3218 69.4007 64.1941 81.2274 844.5605 20.5066 9.0128 709.6638 23.3588 0.5597 28.4352 101.2545 16.6998 6.1557 12.4506 6.0839 2.6032 2.1171 14.6736 21.6008 45.5770 17 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 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