Gaussian 09 GINC-KIMIK2019 CBGUSER 000034034 EM64L-G09RevD.01 2-May-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 249.02919999999983 0 1 AuxInfo=1/0/N:14,12,16,8,7,11,15,6,9,13,10,2,1,5,4,3/CRV:2.3,3.3,6.3,7.3,9.3,10.3,11.3,14.2/rA:27ClClOON2CCCC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s4;s3s6;s5s6;;s3s9;s5s9;s9;s1s10;s11;s2s12;s13s15;s6;s7;s7;s8;s8;s12;s14;s14;s14;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5058.inp" -scrdir="/scratch/" chk=000034034.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 000034034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 14 14 14 15 16 13 15 7 10 6 27 8 11 7 8 17 18 19 20 21 10 11 12 13 14 15 22 16 23 24 25 16 26 1.7271 1.7218 1.4291 1.369 1.4271 0.9724 1.4598 1.2876 1.5299 1.5297 1.0967 1.0997 1.0969 1.0974 1.097 1.3966 1.477 1.3966 1.3958 1.5111 1.3954 1.0874 1.395 1.0934 1.0939 1.0943 1.3964 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 8 4 4 4 7 7 8 3 3 3 6 6 18 5 5 5 6 6 20 10 10 11 3 3 9 5 5 9 9 9 15 1 1 10 11 11 11 23 23 24 2 2 12 13 13 15 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 10 27 11 7 8 17 8 17 17 6 18 19 18 19 19 6 20 21 20 21 21 11 12 12 9 13 13 9 14 14 15 22 22 10 16 16 23 24 25 24 25 25 12 16 16 15 26 26 110.7596 107.6383 121.5351 108.3928 107.8843 107.8764 113.1617 109.3306 110.0389 111.3233 113.3069 107.1563 110.6137 108.8986 105.2149 111.0222 106.7324 113.1763 109.4716 111.7725 104.2703 120.5432 120.2162 119.2263 120.2184 119.5198 120.1559 126.0173 117.4993 116.4825 119.5408 120.2423 120.2166 121.9233 118.4166 119.6396 111.7386 109.1497 109.3845 109.1988 108.3856 108.939 119.8568 119.8981 120.244 120.1898 120.0396 119.7674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 27 27 27 11 11 11 8 8 4 4 4 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 11 11 12 12 10 10 12 12 10 10 11 11 3 3 9 9 5 5 5 9 9 9 9 9 22 22 1 1 10 10 2 2 12 12 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 7 7 7 10 10 6 6 6 8 8 8 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 18 19 9 13 7 8 17 6 20 21 9 14 3 18 19 3 18 19 3 18 19 5 20 21 5 20 21 5 20 21 3 13 3 13 5 14 5 14 15 22 15 22 1 16 1 16 23 24 25 23 24 25 2 16 2 16 15 26 15 26 13 26 13 26 97.9438 -27.4847 -143.0833 -97.9049 85.8293 -173.7261 63.3962 -55.446 -92.1542 148.6083 34.4855 4.0904 -176.2769 177.0881 -55.9979 59.1617 -63.2914 63.6226 178.7823 59.7358 -173.3502 -58.1906 -153.416 -35.834 79.1743 86.6722 -155.7458 -40.7375 -35.9623 81.6197 -163.3719 1.3657 177.6077 -177.2484 -1.0064 59.5099 -120.1261 -121.8625 58.5015 0.017 -179.7923 -178.6153 1.5755 -0.672 177.6559 -176.9403 1.3877 -167.1186 72.0028 -47.1015 12.5495 -108.3291 132.5666 -179.8018 0.5838 0.0076 -179.6069 177.5988 -1.7452 -0.7877 179.8683 -179.8127 -0.4669 -0.1985 179.1473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 39707 LenC2= 7187 LenP2D= 23634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.81D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00526 0.01019 0.01127 0.01605 0.01707 0.01978 0.02119 0.02142 0.02145 0.02149 0.02150 0.02156 0.02168 0.02702 0.03938 0.04576 0.04933 0.05143 0.06071 0.06164 0.06946 0.07023 0.07280 0.07578 0.09832 0.11396 0.11410 0.12703 0.14452 0.15838 0.15992 0.16021 0.16029 0.16101 0.16329 0.16991 0.18367 0.19438 0.22170 0.23365 0.23967 0.24641 0.24894 0.25001 0.25138 0.25394 0.27898 0.28878 0.29518 0.31484 0.33054 0.33754 0.34007 0.34014 0.34062 0.34104 0.34306 0.34341 0.34394 0.34737 0.35120 0.35227 0.35728 0.40188 0.41402 0.42167 0.42511 0.45464 0.46196 0.46410 0.46843 0.50279 0.52975 0.69649 RFO step: Lambda=-3.60274265D-07. 1 2 3 0.00118351 0.00000330 0.00000000 0.00000373 0.00000213 0.00000213 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 A46 A47 A48 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 3.42991 3.44062 2.81046 2.65000 2.78304 1.87046 2.79720 2.47070 2.90306 2.94215 2.09654 2.09014 2.07908 2.09023 2.10054 2.69421 2.85562 2.67791 2.67892 2.86492 2.65641 2.06668 2.65969 2.09063 2.09136 2.08003 2.66133 2.06459 2.05240 1.90999 2.12005 1.79724 1.94044 1.94302 1.97368 1.92406 1.88559 1.93438 1.93470 1.83522 1.91440 1.93322 1.91075 1.94088 1.86046 1.99908 1.87145 1.90473 1.88164 2.09089 2.08856 2.10372 2.09023 2.11231 2.07460 2.18176 2.06836 2.03290 2.08616 2.09989 2.09690 2.08177 2.07107 2.13027 1.92625 1.94798 1.91152 1.86273 1.90992 1.90461 2.08125 2.07042 2.13151 2.05497 2.11001 2.11815 1.56963 -0.56050 -2.62375 -1.78279 1.47813 -2.86319 1.30146 -0.80188 -1.68514 2.56374 0.48438 0.02280 -3.13893 -3.03922 -0.89727 1.21385 -0.94342 1.19853 -2.97354 1.16940 -2.97184 -0.86072 -2.70014 -0.67258 1.36108 1.57122 -2.68440 -0.65074 -0.56323 1.46433 -2.78519 0.12712 -3.13122 -3.00941 0.01544 0.97724 -2.14458 -2.16946 0.99190 -0.02656 3.13866 3.12014 0.00217 -0.10178 3.02723 -3.12510 0.00391 -2.05414 2.16071 0.04964 1.06902 -0.99932 -3.11039 -3.12802 0.01893 -0.01001 3.13694 3.11738 -0.01345 -0.01170 3.14065 -3.13609 -0.00531 0.00017 3.13095 0.00003 0.00012 0.00009 0.00012 -0.00002 0.00000 0.00005 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00012 0.00005 0.00009 0.00000 -0.00005 -0.00006 -0.00005 -0.00003 0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00004 -0.00004 0.00003 0.00001 -0.00001 -0.00004 -0.00003 0.00003 0.00002 -0.00005 -0.00006 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -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 0.00030 0.00046 0.00001 0.00047 0.00000 0.00005 0.00008 -0.00013 0.00005 0.00028 -0.00002 -0.00004 -0.00004 -0.00007 -0.00008 -0.00021 0.00010 0.00001 -0.00004 0.00018 -0.00011 0.00004 -0.00002 0.00005 -0.00019 0.00002 0.00001 -0.00004 -0.00044 -0.00019 -0.00031 -0.00027 0.00021 0.00006 -0.00005 -0.00001 0.00004 0.00005 -0.00003 -0.00012 0.00002 -0.00021 0.00029 -0.00035 0.00007 -0.00006 0.00008 0.00003 0.00027 0.00026 0.00009 -0.00034 0.00019 -0.00023 0.00000 -0.00001 0.00031 -0.00030 -0.00017 -0.00006 0.00023 -0.00014 0.00007 0.00007 -0.00047 0.00010 0.00049 0.00046 -0.00055 -0.00004 -0.00009 -0.00013 0.00022 -0.00021 0.00009 0.00011 -0.00040 -0.00043 -0.00069 0.00036 0.00078 -0.00216 -0.00205 -0.00229 0.00017 0.00022 -0.00013 -0.00040 -0.00062 -0.00093 -0.00092 -0.00068 -0.00087 -0.00086 -0.00062 -0.00085 -0.00085 -0.00061 0.00069 0.00063 0.00101 0.00092 0.00086 0.00123 0.00093 0.00087 0.00125 0.00045 0.00001 0.00029 -0.00014 0.00022 0.00043 0.00038 0.00059 0.00010 0.00002 -0.00006 -0.00013 -0.00048 -0.00028 -0.00007 0.00014 -0.00001 -0.00034 -0.00067 -0.00021 -0.00054 -0.00087 -0.00004 -0.00004 0.00003 0.00004 0.00013 0.00035 -0.00008 0.00015 0.00002 -0.00020 0.00002 -0.00020 0.00008 0.00036 0.00026 0.00023 -0.00004 0.00001 0.00013 0.00000 0.00012 -0.00011 -0.00004 -0.00006 0.00003 0.00002 -0.00007 -0.00024 0.00016 0.00025 0.00003 -0.00024 -0.00010 -0.00017 -0.00007 0.00003 -0.00002 0.00001 -0.00004 -0.00003 -0.00022 0.00011 0.00025 0.00034 0.00008 -0.00028 0.00022 -0.00015 -0.00019 0.00045 -0.00005 -0.00024 0.00023 -0.00030 -0.00011 -0.00035 0.00001 0.00003 0.00023 0.00017 -0.00006 0.00015 -0.00013 -0.00002 0.00004 -0.00010 0.00012 0.00014 0.00007 -0.00022 -0.00004 0.00008 -0.00004 0.00010 -0.00017 0.00006 0.00017 0.00008 -0.00044 -0.00002 0.00016 0.00007 -0.00002 -0.00014 0.00016 -0.00017 0.00015 0.00002 -0.00014 -0.00071 -0.00040 0.00103 0.00044 -0.00430 -0.00479 -0.00442 0.00068 0.00059 0.00064 -0.00014 -0.00046 -0.00114 -0.00075 -0.00093 -0.00072 -0.00033 -0.00051 -0.00093 -0.00053 -0.00072 0.00036 0.00031 0.00045 -0.00025 -0.00030 -0.00016 -0.00007 -0.00011 0.00003 -0.00037 0.00019 -0.00071 -0.00015 0.00061 0.00091 0.00095 0.00126 0.00031 0.00029 -0.00003 -0.00005 0.00035 0.00042 -0.00023 -0.00016 0.00083 0.00069 0.00085 0.00055 0.00041 0.00056 -0.00011 -0.00018 -0.00008 -0.00015 0.00036 0.00000 0.00030 -0.00006 -0.00020 0.00017 -0.00013 0.00024 0.00038 0.00082 0.00027 0.00069 -0.00005 0.00006 0.00021 -0.00013 0.00017 0.00017 -0.00006 -0.00010 -0.00001 -0.00005 -0.00015 -0.00046 0.00026 0.00026 0.00000 -0.00005 -0.00022 -0.00013 -0.00009 0.00008 -0.00022 0.00003 -0.00002 -0.00007 -0.00066 -0.00008 -0.00007 0.00007 0.00029 -0.00022 0.00016 -0.00016 -0.00015 0.00048 -0.00008 -0.00036 0.00026 -0.00050 0.00018 -0.00070 0.00008 -0.00003 0.00031 0.00020 0.00020 0.00040 -0.00004 -0.00036 0.00023 -0.00032 0.00011 0.00012 0.00038 -0.00051 -0.00021 0.00001 0.00020 -0.00004 -0.00009 0.00013 -0.00031 0.00018 0.00004 0.00044 -0.00039 0.00003 -0.00011 -0.00027 0.00038 -0.00037 0.00025 0.00013 -0.00054 -0.00114 -0.00110 0.00139 0.00123 -0.00646 -0.00684 -0.00671 0.00085 0.00081 0.00052 -0.00054 -0.00108 -0.00207 -0.00167 -0.00161 -0.00159 -0.00119 -0.00113 -0.00178 -0.00139 -0.00132 0.00105 0.00095 0.00146 0.00066 0.00056 0.00107 0.00086 0.00076 0.00127 0.00008 0.00021 -0.00042 -0.00029 0.00083 0.00134 0.00133 0.00184 0.00041 0.00031 -0.00009 -0.00018 -0.00013 0.00014 -0.00030 -0.00003 0.00082 0.00036 0.00017 0.00034 -0.00013 -0.00031 -0.00014 -0.00021 -0.00005 -0.00012 0.00049 0.00036 0.00022 0.00009 -0.00017 -0.00004 -0.00010 0.00003 3.43030 3.44143 2.81073 2.65070 2.78299 1.87052 2.79741 2.47057 2.90323 2.94232 2.09648 2.09004 2.07907 2.09018 2.10039 2.69375 2.85589 2.67817 2.67891 2.86486 2.65620 2.06656 2.65960 2.09071 2.09114 2.08005 2.66130 2.06452 2.05173 1.90991 2.11998 1.79731 1.94073 1.94281 1.97385 1.92390 1.88544 1.93486 1.93462 1.83486 1.91465 1.93271 1.91093 1.94018 1.86054 1.99905 1.87175 1.90493 1.88185 2.09129 2.08852 2.10336 2.09046 2.11198 2.07471 2.18188 2.06875 2.03239 2.08595 2.09990 2.09709 2.08173 2.07098 2.13041 1.92595 1.94816 1.91157 1.86317 1.90953 1.90464 2.08113 2.07014 2.13190 2.05460 2.11026 2.11828 1.56909 -0.56164 -2.62484 -1.78139 1.47936 -2.86964 1.29462 -0.80859 -1.68429 2.56455 0.48490 0.02226 -3.14001 -3.04129 -0.89894 1.21224 -0.94501 1.19734 -2.97467 1.16761 -2.97322 -0.86204 -2.69909 -0.67163 1.36254 1.57189 -2.68384 -0.64966 -0.56237 1.46509 -2.78392 0.12719 -3.13102 -3.00983 0.01515 0.97807 -2.14324 -2.16814 0.99375 -0.02615 3.13897 3.12005 0.00199 -0.10191 3.02737 -3.12540 0.00388 -2.05332 2.16106 0.04981 1.06936 -0.99944 -3.11070 -3.12817 0.01872 -0.01006 3.13682 3.11787 -0.01309 -0.01148 3.14074 -3.13626 -0.00534 0.00007 3.13098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000029 0.005908 0.001183 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.921406e-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 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 14 14 14 15 16 13 15 7 10 6 27 8 11 7 8 17 18 19 20 21 10 11 12 13 14 15 22 16 23 24 25 16 26 1.815 1.8207 1.4872 1.4023 1.4727 0.9898 1.4802 1.3074 1.5362 1.5569 1.1094 1.1061 1.1002 1.1061 1.1116 1.4257 1.5111 1.4171 1.4176 1.516 1.4057 1.0936 1.4074 1.1063 1.1067 1.1007 1.4083 1.0925 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0 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 7 6 8 4 4 4 7 7 8 3 3 3 6 6 18 5 5 5 6 6 20 10 10 11 3 3 9 5 5 9 9 9 15 1 1 10 11 11 11 23 23 24 2 2 12 13 13 15 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 10 27 11 7 8 17 8 17 17 6 18 19 18 19 19 6 20 21 20 21 21 11 12 12 9 13 13 9 14 14 15 22 22 10 16 16 23 24 25 24 25 25 12 16 16 15 26 26 117.5937 109.4346 121.47 102.9742 111.1792 111.327 113.0838 110.2403 108.0362 110.8319 110.8501 105.1505 109.6869 110.7652 109.478 111.2042 106.5965 114.5391 107.226 109.133 107.8102 119.7994 119.6659 120.534 119.7614 121.0263 118.8657 125.0055 118.5083 116.4769 119.5282 120.3146 120.1434 119.2767 118.6638 122.0557 110.3662 111.6109 109.5222 106.7265 109.4302 109.1259 119.2466 118.6261 122.1266 117.7413 120.8948 121.361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 27 27 27 11 11 11 8 8 4 4 4 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 11 11 12 12 10 10 12 12 10 10 11 11 3 3 9 9 5 5 5 9 9 9 9 9 22 22 1 1 10 10 2 2 12 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 7 7 7 10 10 6 6 6 8 8 8 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 18 19 9 13 7 8 17 6 20 21 9 14 3 18 19 3 18 19 3 18 19 5 20 21 5 20 21 5 20 21 3 13 3 13 5 14 5 14 15 22 15 22 1 16 1 16 23 24 25 23 24 25 2 16 2 16 15 26 15 26 13 26 13 89.9331 -32.1143 -150.3296 -102.1462 84.6904 -164.0484 74.5682 -45.9445 -96.5516 146.8916 27.7531 1.3064 -179.8477 -174.1344 -51.4097 69.5485 -54.054 68.6706 -170.3711 67.0015 -170.2739 -49.3156 -154.7066 -38.5359 77.9844 90.0245 -153.8048 -37.2845 -32.2708 83.8999 -159.5797 7.2832 -179.4058 -172.4265 0.8845 55.9917 -122.8754 -124.3011 56.8318 -1.5216 179.832 178.7708 0.1244 -5.8318 173.4474 -179.0552 0.224 -117.6935 123.7995 2.8441 61.2504 -57.2566 -178.212 -179.2225 1.0849 -0.5737 179.7337 178.6129 -0.7706 -0.6706 179.9459 -179.6846 -0.3041 0.0099 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 249.02919999999983 AuxInfo=1/0/N:14,12,16,8,7,11,15,6,9,13,10,2,1,5,4,3/CRV:2.3,3.3,6.3,7.3,9.3,10.3,11.3,14.2/rA:27ClClOON2CCCC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s4;s3s6;s5s6;;s3s9;s5s9;s9;s1s10;s11;s2s12;s13s15;s6;s7;s7;s8;s8;s12;s14;s14;s14;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.377396 0.000000 2.996225 5.877452 0.000000 5.648458 8.137201 3.668292 0.000000 5.764402 6.178588 3.086576 3.635873 0.000000 4.904382 7.190357 2.444005 1.427062 2.464405 0.000000 3.419120 6.558700 1.429125 2.398945 3.265380 1.529917 0.000000 5.424372 6.396034 3.016037 2.391083 1.459835 1.529705 2.553756 0.000000 4.025666 3.998201 2.397786 4.800934 2.464948 3.552543 3.214724 2.921365 0.000000 2.735017 4.509271 1.369048 4.392298 3.150629 3.206032 2.302970 3.183814 1.396593 0.000000 5.227085 5.177870 2.837747 4.557454 1.287632 3.248769 3.507240 2.399040 1.476951 2.495663 0.000000 4.526484 2.702620 3.672023 5.932682 3.523277 4.801977 4.431265 3.957924 1.396591 2.421599 2.479136 0.000000 1.727073 4.002490 2.388627 5.271579 4.490590 4.293624 3.097671 4.354315 2.420155 1.395770 3.775607 2.800699 0.000000 6.242491 5.578578 3.946013 5.906171 2.395450 4.573548 4.846189 3.772195 2.540702 3.618234 1.511080 3.101016 4.782081 0.000000 3.993523 1.721818 4.155712 6.596423 4.751483 5.575830 4.881209 4.935581 2.412349 2.787463 3.759796 1.395431 2.419662 4.405409 0.000000 2.687310 2.703956 3.659824 6.311563 5.142749 5.366120 4.339145 5.100401 2.787379 2.412437 4.263981 2.420735 1.394953 5.100231 1.396367 0.000000 5.451294 7.864425 2.697298 2.049444 2.558643 1.096743 2.157391 2.166239 3.992372 3.700118 3.397310 5.334490 4.898277 4.465920 6.217603 6.036662 0.000000 3.099826 6.136800 2.120203 2.634125 3.792021 2.175900 1.099667 2.845206 3.362954 2.425877 3.958347 4.333577 2.824776 5.394009 4.554682 3.920570 3.073337 0.000000 3.549580 7.459921 2.042174 2.631435 4.185381 2.151975 1.096920 3.486833 4.206153 3.145038 4.469506 5.430620 3.727260 5.706833 5.778491 5.061745 2.463824 1.745175 0.000000 6.449569 7.161138 4.076391 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74382 1.22403 0.97462 1.00948 1.09220 0.92089 1.80356 1.78377 1.80118 0.22666 0.22833 0.22738 0.94021 0.68800 0.90425 0.93354 0.54102 0.91817 0.74382 1.22404 0.97443 1.00973 1.08951 0.92207 1.78748 1.80189 1.79953 0.22801 0.22691 0.22762 0.73535 0.91783 0.88209 0.61436 0.91111 0.89483 1.13222 0.85947 0.93753 0.89749 1.03042 1.31635 1.12829 0.18878 0.39746 0.34244 1.13227 0.85954 0.94076 0.90607 1.08694 1.17277 1.20911 0.29909 0.41503 0.41602 1.15974 0.83033 0.88278 0.75103 1.03168 1.00755 0.88764 0.09427 0.20592 0.10473 1.17439 0.81409 0.75062 0.51037 0.84316 0.87053 0.85926 0.11363 0.05832 0.04870 1.17433 0.81405 0.74583 0.61157 0.85348 0.90955 0.85843 0.08858 0.13718 0.17532 1.17427 0.81410 0.73553 0.67595 0.94316 0.85773 0.87139 0.22447 0.13313 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1.7625 36.3094 -24.3036 -8.3608 -12.8894 -3244.4446 -1870.4504 -566.8906 -105.7506 140.0194 33.0097 43.5730 82.1029 50.5901 -941.8173 -658.8015 -412.0241 -25.8215 -1.6028 -21.4289 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 0 249.02919999999983 AuxInfo=1/0/N:14,12,16,8,7,11,15,6,9,13,10,2,1,5,4,3/CRV:2.3,3.3,6.3,7.3,9.3,10.3,11.3,14.2/rA:27ClClOON2CCCC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s4;s3s6;s5s6;;s3s9;s5s9;s9;s1s10;s11;s2s12;s13s15;s6;s7;s7;s8;s8;s12;s14;s14;s14;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.551571 0.000000 3.055186 6.033076 0.000000 5.559117 8.431490 3.701380 0.000000 5.802964 6.340194 3.102085 3.755576 0.000000 4.927879 7.470439 2.489356 1.472719 2.506419 0.000000 3.486177 6.938310 1.487230 2.354742 3.341301 1.536233 0.000000 5.333911 6.559488 2.967286 2.499938 1.480215 1.556919 2.580609 0.000000 4.120607 4.113791 2.446227 4.959288 2.501932 3.689746 3.433581 2.947296 0.000000 2.796527 4.636472 1.402320 4.452696 3.164552 3.286491 2.471926 3.128170 1.425713 0.000000 5.333745 5.329240 2.878801 4.703966 1.307439 3.339201 3.652688 2.433326 1.511130 2.541167 0.000000 4.626319 2.791387 3.733678 6.148981 3.605121 4.988237 4.701622 4.047497 1.417089 2.457787 2.543136 0.000000 1.815032 4.087265 2.454683 5.323109 4.515533 4.393456 3.298448 4.300183 2.448210 1.417622 3.834356 2.811540 0.000000 6.400616 5.731586 3.985285 6.040272 2.428970 4.638141 4.957883 3.820173 2.573848 3.684995 1.516048 3.157462 4.871893 0.000000 4.082279 1.820696 4.213119 6.769999 4.818238 5.745126 5.148734 4.984474 2.438793 2.815775 3.828075 1.405714 2.410296 4.489085 0.000000 2.779557 2.784810 3.748639 6.438865 5.219205 5.528336 4.602863 5.119979 2.853436 2.471530 4.364505 2.462710 1.407446 5.227806 1.408313 0.000000 5.579622 8.111176 2.807561 2.142014 2.547266 1.109441 2.184067 2.173584 4.103749 3.814485 3.435502 5.477432 5.049333 4.464058 6.367183 6.219639 0.000000 3.067633 6.635607 2.146200 2.508977 3.919646 2.174442 1.106056 2.897858 3.660826 2.615353 4.177494 4.717232 3.040248 5.593753 4.929675 4.247546 3.092129 0.000000 3.717698 7.836378 2.068233 2.679542 4.200309 2.183786 1.100203 3.528454 4.364693 3.292910 4.527355 5.652959 3.971068 5.693968 6.035450 5.352563 2.466239 1.801481 0.000000 6.330209 7.296470 4.042895 2.563590 2.085619 2.160425 3.460782 1.106102 3.920308 4.213698 3.239046 4.877290 5.330559 4.469623 5.846004 6.069176 2.637437 3.689054 4.308803 0.000000 4.765407 5.753975 2.990027 2.899476 2.189353 2.189523 2.665859 1.111558 2.629415 2.743118 2.675401 3.502733 3.658218 4.167151 4.234907 4.329722 3.069399 2.577241 3.737962 1.791966 0.000000 5.719835 2.916206 4.622834 6.773647 3.807558 5.607016 5.552674 4.463493 2.183734 3.452463 2.760079 1.093642 3.905088 2.997724 2.171657 3.447247 6.014597 5.625040 6.529448 5.134125 4.019934 0.000000 6.188324 5.943814 3.861888 6.429644 3.143140 4.967708 5.037148 4.448747 2.860995 3.690831 2.165582 3.497878 4.800541 1.106314 4.655514 5.231849 4.694606 5.756954 5.621459 5.226426 4.794126 3.522804 0.000000 6.814949 5.154161 4.747862 6.854433 3.191309 5.497512 5.764707 4.490562 2.851150 4.154140 2.181528 2.903667 5.144739 1.106699 4.216441 5.201071 5.450143 6.263936 6.578067 5.080652 4.641671 2.400202 1.775799 0.000000 7.279235 6.735303 4.620014 6.130464 2.510957 4.796351 5.395481 3.990910 3.500327 4.543455 2.150634 4.157080 5.821844 1.100703 5.524863 6.259494 4.438977 6.119494 6.072248 4.424484 4.563294 3.901437 1.801568 1.798491 0.000000 2.913681 2.925813 4.631243 7.226846 6.291670 6.431307 5.393727 6.102315 3.945970 3.460946 5.457035 3.454164 2.180280 6.290288 2.185971 1.092534 7.166280 4.912013 6.052359 7.026294 5.252740 4.349966 6.247081 6.213514 7.334997 0.000000 6.527196 9.109338 4.468858 0.989805 3.938543 2.029448 3.226265 2.801571 5.552765 5.226164 5.059704 6.739372 6.197319 6.293626 7.482834 7.272954 2.337138 3.482560 3.493349 2.501404 3.405713 7.249586 6.758797 7.124817 6.213656 8.102791 0.000000 0.5461970 0.3055250 0.2236968 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= 189 189 190 190 190 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 8001 NPrTT= 39707 LenC2= 7156 LenP2D= 23403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.62D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1549.76861315316 -1549.82751343947 -0.058900286316 -1550.01369523651 -0.186181797042 -1550.01352578716 0.000169449350 -1550.03716800373 -0.023642216561 -1550.03884895310 -0.001680949379 -1550.03894103552 -0.000092082411 -1550.03896901134 -0.000027975819 -1550.03897039283 -0.000001381492 -1550.03917884652 -0.000208453691 -1550.03917913076 -0.000000284241 -1550.03917889002 0.000000240735 -1550.03917927589 -0.000000385870 -1550.03917928054 -0.000000004642 -1550.03917928095 -0.000000000419 -1550.03917928101 -0.000000000059 -1550.03917928103 -0.000000000020 -1550.03917928 17 1.545701584963e+03 -6.337723030616e+03 1.901252902984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.27819471e-02 -5.14783599e-01 2.96383123e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007584353 0.036067251 -0.010076917 -0.039009969 -0.011949981 0.017163044 0.006499671 -0.000042376 -0.018470314 0.004185853 0.030922795 0.013649544 0.015341997 -0.009973211 0.003728566 -0.004712994 -0.006333316 -0.003531196 0.034907081 0.021842263 0.011334292 -0.005171813 -0.011412024 -0.001749445 -0.003085955 -0.006174327 0.005138153 -0.011724588 -0.002143061 -0.004020114 -0.002320363 -0.008115952 -0.010591830 -0.006591957 -0.006439761 0.001944323 -0.015432792 -0.023692581 0.009270267 -0.002134408 0.002807979 -0.003061982 0.028289953 0.007259560 -0.011140890 -0.011765424 0.007413885 0.003120967 -0.002617834 -0.006872720 -0.010742199 -0.004921834 -0.002086608 0.004861516 0.004342686 0.001851710 -0.003756538 0.008297342 -0.002080689 0.000687475 -0.008100157 0.008611677 0.003095484 -0.000776921 -0.004635098 0.000732327 -0.005276039 -0.000062421 -0.002682260 -0.000436633 -0.007972429 0.001233456 0.004638633 -0.003103935 -0.002062175 -0.002789332 0.003085350 0.000236246 0.012781444 -0.006771979 0.005690201 0.039009969 0.011579295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1550.06378927187 -1550.06380536821 -0.000016096345 -1550.06380412944 0.000001238776 -1550.06380590899 -0.000001779556 -1550.06380594944 -0.000000040448 -1550.06380596359 -0.000000014150 -1550.06380596538 -0.000000001787 -1550.06380596550 -0.000000000123 -1550.06380596545 0.000000000056 -1550.06380597 9 1.544491571750e+03 -6.280817045894e+03 1.873669736349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.720878 -100.718200 -18.796456 -18.776498 -14.004071 -9.993975 -9.989857 -9.988782 -9.967628 -9.966327 -9.960709 -9.948869 -9.946731 -9.942316 -9.932048 -9.900511 -9.199686 -9.197171 -7.025724 -7.023085 -7.011744 -7.011072 -7.009112 -7.008781 -0.977667 -0.943851 -0.857528 -0.837283 -0.803916 -0.771384 -0.726705 -0.704368 -0.688316 -0.666602 -0.626329 -0.595431 -0.569160 -0.545053 -0.508210 -0.486261 -0.473879 -0.470688 -0.449134 -0.432645 -0.432430 -0.416056 -0.409050 -0.398048 -0.384047 -0.378862 -0.373041 -0.366980 -0.357719 -0.348474 -0.335594 -0.325612 -0.312403 -0.301793 -0.287551 -0.286299 -0.280927 -0.270467 -0.250134 -0.243717 -0.232859 -0.225661 -0.206581 -0.085683 -0.066981 -0.048724 -0.040174 -0.007952 0.012781 0.059519 0.062299 0.080705 0.102063 0.107461 0.108703 0.120662 0.126628 0.133409 0.138598 0.143530 0.155561 0.161303 0.164479 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-0.00307 0.11406 0.11628 -0.03432 -0.20624 0.19288 0.21813 -0.06708 0.02153 0.03369 0.02993 -0.02334 0.01551 -0.06403 -0.04611 -0.01534 0.35300 0.30938 -0.09158 0.21264 0.37457 0.08535 -0.14937 0.00431 0.15431 0.26062 -0.05952 -0.07305 -0.12082 -0.22096 0.10280 -0.12079 0.02164 0.24251 0.05542 -0.05824 0.00389 0.01545 -0.08964 0.02131 -0.02732 -0.09305 -0.20267 0.33441 0.28549 -0.23865 -0.59325 0.23205 1.67851 0.26384 0.11828 0.56837 0.25308 -0.62714 0.37721 -0.25474 -0.40239 0.28713 -0.10637 0.01363 -0.33388 -0.18667 0.01234 0.05555 0.24186 -0.03763 0.09114 -0.05068 0.00821 0.02273 -0.11065 0.02654 0.07659 -0.39777 -0.01252 -0.28200 -0.21766 0.03184 -0.00181 -0.00644 0.00434 -0.00273 0.00166 -0.02491 -0.01781 -0.01671 -0.00916 -0.03000 -0.00651 0.01399 -0.03245 -0.05232 -0.00415 -0.00929 0.01212 -0.00616 -0.00389 -0.00804 -0.01974 0.00122 -0.00357 -0.00345 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97485 1.00988 1.09242 0.92547 1.80305 1.78223 1.80196 0.22701 0.22892 0.22764 0.92987 0.66220 0.91039 0.94777 0.56642 0.95305 0.74384 1.22401 0.97472 1.01015 1.09018 0.92789 1.78610 1.80135 1.79997 0.22862 0.22731 0.22795 0.71137 0.90666 0.88330 0.64435 0.92814 0.92644 1.13230 0.85944 0.93935 0.90702 1.00392 1.30793 1.12493 0.20576 0.40877 0.37701 1.13236 0.85947 0.94491 0.92050 1.05868 1.16702 1.20911 0.28684 0.43539 0.43759 1.15983 0.83026 0.88862 0.76640 1.02768 0.98998 0.87689 0.11422 0.21053 0.12963 1.17448 0.81410 0.74951 0.53051 0.83013 0.86249 0.84043 0.11937 0.06203 0.07576 1.17445 0.81403 0.75100 0.61984 0.79314 0.88968 0.89054 0.07737 0.12089 0.19790 1.17432 0.81414 0.73353 0.67954 0.93267 0.84502 0.86557 0.20868 0.13232 0.14053 1.17436 0.81383 0.75365 0.45593 0.90066 0.90067 0.80143 -0.08578 -0.17557 0.18936 1.17439 0.81381 0.76340 0.31981 0.81060 0.92021 0.81306 0.02058 -0.13532 0.16024 1.17450 0.81394 0.77129 0.39585 0.86627 0.85316 0.80754 0.09971 0.09287 0.08356 1.17435 0.81399 0.74971 0.54798 0.88182 0.94609 0.79775 0.04836 0.19589 0.20774 1.17447 0.81385 0.74044 0.72219 0.93043 0.76346 0.85000 0.07214 -0.02765 0.23862 1.17421 0.81427 0.72704 0.71827 0.94327 0.89098 0.89782 0.22748 0.17923 0.18516 1.17448 0.81397 0.74692 0.66631 0.78578 0.92995 0.82340 -0.01173 -0.02887 0.21222 1.17435 0.81403 0.75163 0.53107 0.90910 0.91675 0.80044 0.11513 0.03760 0.18989 0.51372 0.25586 0.51051 0.25509 0.51432 0.24541 0.51319 0.25227 0.51125 0.28030 0.51058 0.21908 0.50502 0.24935 0.50805 0.26673 0.50610 0.23724 0.50624 0.20969 0.48759 0.16308 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O N C C C C C C C C C C C H H H H H H H H H H H -0.010967 -0.042327 -0.266431 -0.451880 0.005967 -0.058804 -0.328815 -0.526326 0.271464 0.339222 0.041330 -0.363676 -0.277943 -0.757726 -0.112438 -0.239994 0.230425 0.234407 0.240273 0.234534 0.208449 0.270335 0.245635 0.225223 0.256661 0.284071 0.349333 0.00000 4.14296966e-01 -5.28119270e-01 1.83678627e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0530 -1.3423 0.4669 1.7688 -102.5637 -108.8289 -109.7261 -1.4023 2.3271 1.0139 4.4759 -1.7894 -2.6865 -1.4023 2.3271 1.0139 179.9113 -46.8586 -26.5185 11.1546 -5.4864 -1.0984 41.4357 -21.1345 -15.5861 -13.3179 -3412.1384 -1970.9176 -536.2224 -139.3858 196.3398 -14.5726 15.4721 121.5256 10.9663 -988.2486 -693.4937 -424.4520 -27.8801 5.7492 -32.9907 0 -1550.063806 8.231E-9 6.636E-5 3.3277173,-1.3303536,-1.9973637,-1.0425535,1.7301319,0.7538191 C01 [X(C11H11Cl2N1O2)] 0.414297 -0.5281193 0.1836786 @ -0.000002364 0.000033884 -0.000008183 -0.000111565 -0.000021430 0.000030261 0.000029113 0.000082986 -0.000161825 0.000072105 0.000013257 -0.000113046 -0.000052202 -0.000015383 -0.000018642 -0.000007075 0.000011399 0.000056623 0.000001875 -0.000040220 0.000108876 0.000053480 0.000054288 0.000056082 0.000094108 0.000182733 -0.000100117 -0.000154940 -0.000189413 0.000090103 0.000079758 -0.000116359 0.000022692 -0.000140164 -0.000062062 0.000074915 0.000010682 -0.000065017 0.000000274 -0.000082832 0.000026427 0.000032611 0.000211135 0.000023185 -0.000084531 -0.000037710 0.000060680 -0.000011473 -0.000006786 0.000027427 0.000006331 0.000001871 0.000002014 -0.000032447 0.000020889 -0.000013563 -0.000003784 -0.000018235 -0.000007891 0.000011733 0.000013664 -0.000025879 -0.000007802 0.000002852 0.000052658 -0.000005608 0.000010601 -0.000002186 -0.000023080 0.000031017 0.000018552 -0.000003723 0.000017241 0.000019259 0.000008345 0.000005812 -0.000008964 -0.000008731 -0.000042329 -0.000040381 0.000084143 249.02919999999983 AuxInfo=1/0/N:14,12,16,8,7,11,15,6,9,13,10,2,1,5,4,3/CRV:2.3,3.3,6.3,7.3,9.3,10.3,11.3,14.2/rA:27ClClOON2CCCC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s4;s3s6;s5s6;;s3s9;s5s9;s9;s1s10;s11;s2s12;s13s15;s6;s7;s7;s8;s8;s12;s14;s14;s14;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000034034 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.02919999999983 0 1 AuxInfo=1/0/N:14,12,16,8,7,11,15,6,9,13,10,2,1,5,4,3/CRV:2.3,3.3,6.3,7.3,9.3,10.3,11.3,14.2/rA:27ClClOON2CCCC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s4;s3s6;s5s6;;s3s9;s5s9;s9;s1s10;s11;s2s12;s13s15;s6;s7;s7;s8;s8;s12;s14;s14;s14;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5692.inp" -scrdir="/scratch/" chk=000034034-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 000034034 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000093 0.050757 0.009324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.041688e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1312.5919648715 198 452 198 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.02919999999983 AuxInfo=1/0/N:14,12,16,8,7,11,15,6,9,13,10,2,1,5,4,3/CRV:2.3,3.3,6.3,7.3,9.3,10.3,11.3,14.2/rA:27ClClOON2CCCC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s4;s3s6;s5s6;;s3s9;s5s9;s9;s1s10;s11;s2s12;s13s15;s6;s7;s7;s8;s8;s12;s14;s14;s14;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.551570 0.000000 3.055186 6.033075 0.000000 5.559117 8.431490 3.701379 0.000000 5.802964 6.340194 3.102085 3.755576 0.000000 4.927880 7.470439 2.489356 1.472718 2.506420 0.000000 3.486178 6.938310 1.487230 2.354741 3.341302 1.536233 0.000000 5.333911 6.559489 2.967286 2.499937 1.480216 1.556919 2.580609 0.000000 4.120606 4.113791 2.446226 4.959288 2.501932 3.689746 3.433581 2.947297 0.000000 2.796526 4.636472 1.402319 4.452695 3.164553 3.286491 2.471926 3.128170 1.425712 0.000000 5.333744 5.329240 2.878802 4.703966 1.307438 3.339201 3.652688 2.433326 1.511131 2.541167 0.000000 4.626319 2.791387 3.733678 6.148981 3.605121 4.988237 4.701623 4.047498 1.417088 2.457788 2.543135 0.000000 1.815032 4.087266 2.454683 5.323108 4.515534 4.393456 3.298449 4.300183 2.448210 1.417623 3.834357 2.811541 0.000000 6.400616 5.731586 3.985285 6.040272 2.428969 4.638142 4.957884 3.820174 2.573848 3.684995 1.516049 3.157462 4.871894 0.000000 4.082279 1.820696 4.213119 6.769999 4.818238 5.745126 5.148735 4.984475 2.438794 2.815776 3.828076 1.405715 2.410297 4.489085 0.000000 2.779557 2.784809 3.748638 6.438865 5.219205 5.528336 4.602864 5.119979 2.853436 2.471531 4.364505 2.462710 1.407446 5.227807 1.408313 0.000000 5.579622 8.111176 2.807561 2.142014 2.547266 1.109442 2.184067 2.173583 4.103748 3.814485 3.435501 5.477431 5.049333 4.464058 6.367184 6.219639 0.000000 3.067633 6.635607 2.146200 2.508976 3.919647 2.174442 1.106056 2.897858 3.660826 2.615353 4.177494 4.717233 3.040248 5.593754 4.929675 4.247546 3.092129 0.000000 3.717698 7.836378 2.068233 2.679541 4.200309 2.183786 1.100202 3.528453 4.364693 3.292909 4.527355 5.652959 3.971067 5.693968 6.035450 5.352562 2.466240 1.801481 0.000000 6.330209 7.296470 4.042895 2.563590 2.085619 2.160425 3.460782 1.106102 3.920308 4.213697 3.239045 4.877290 5.330559 4.469623 5.846004 6.069175 2.637437 3.689054 4.308802 0.000000 4.765406 5.753974 2.990027 2.899477 2.189353 2.189523 2.665860 1.111558 2.629414 2.743118 2.675400 3.502732 3.658218 4.167150 4.234907 4.329722 3.069399 2.577241 3.737961 1.791966 0.000000 5.719834 2.916205 4.622833 6.773647 3.807558 5.607016 5.552674 4.463493 2.183734 3.452463 2.760080 1.093642 3.905088 2.997725 2.171656 3.447246 6.014597 5.625040 6.529448 5.134125 4.019934 0.000000 6.188324 5.943814 3.861888 6.429644 3.143140 4.967709 5.037148 4.448748 2.860995 3.690832 2.165583 3.497877 4.800542 1.106315 4.655514 5.231849 4.694606 5.756954 5.621459 5.226426 4.794125 3.522804 0.000000 6.814949 5.154161 4.747862 6.854432 3.191308 5.497512 5.764708 4.490562 2.851150 4.154140 2.181528 2.903666 5.144740 1.106698 4.216441 5.201071 5.450142 6.263936 6.578066 5.080651 4.641670 2.400203 1.775799 0.000000 7.279235 6.735303 4.620014 6.130464 2.510956 4.796352 5.395481 3.990910 3.500327 4.543455 2.150635 4.157079 5.821845 1.100703 5.524864 6.259494 4.438977 6.119495 6.072248 4.424484 4.563293 3.901437 1.801569 1.798491 0.000000 2.913681 2.925813 4.631242 7.226846 6.291669 6.431307 5.393727 6.102315 3.945969 3.460946 5.457035 3.454164 2.180280 6.290288 2.185971 1.092534 7.166280 4.912013 6.052358 7.026294 5.252739 4.349966 6.247080 6.213514 7.334998 0.000000 6.527196 9.109338 4.468858 0.989804 3.938543 2.029448 3.226265 2.801570 5.552764 5.226164 5.059704 6.739372 6.197318 6.293626 7.482834 7.272954 2.337138 3.482559 3.493349 2.501404 3.405713 7.249586 6.758797 7.124816 6.213656 8.102790 0.000000 C11H11Cl2NO2 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 0 249.02919999999983 AuxInfo=1/0/N:14,12,16,8,7,11,15,6,9,13,10,2,1,5,4,3/CRV:2.3,3.3,6.3,7.3,9.3,10.3,11.3,14.2/rA:27ClClOON2CCCC3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s4;s3s6;s5s6;;s3s9;s5s9;s9;s1s10;s11;s2s12;s13s15;s6;s7;s7;s8;s8;s12;s14;s14;s14;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5461971 0.3055250 0.2236968 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= 8001 NPrTT= 39707 LenC2= 7156 LenP2D= 23403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.62D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1549.82093439665 -1549.85388544225 -0.032951045607 -1550.02428081642 -0.170395374165 -1550.02197782715 0.002302989270 -1550.06086182408 -0.038883996926 -1550.06339081695 -0.002528992871 -1550.06359913755 -0.000208320605 -1550.06364553496 -0.000046397411 -1550.06364844773 -0.000002912770 -1550.06372091871 -0.000072470975 -1550.06372124664 -0.000000327936 -1550.06372107993 0.000000166712 -1550.06372136827 -0.000000288337 -1550.06372138181 -0.000000013540 -1550.06372138313 -0.000000001324 -1550.06372138335 -0.000000000220 -1550.06372138336 -0.000000000004 -1550.06372138336 -0.000000000001 -1550.06372138 18 1.544492012419e+03 -6.280817950100e+03 1.873670251426e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022922. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.04D-14 1.19D-09 XBig12= 3.67D+02 8.32D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.04D-14 1.19D-09 XBig12= 1.07D+02 2.22D+00. 81 vectors produced by pass 2 Test12= 1.04D-14 1.19D-09 XBig12= 6.28D-01 9.87D-02. 81 vectors produced by pass 3 Test12= 1.04D-14 1.19D-09 XBig12= 9.08D-04 2.68D-03. 69 vectors produced by pass 4 Test12= 1.04D-14 1.19D-09 XBig12= 1.26D-07 2.89D-05. 9 vectors produced by pass 5 Test12= 1.04D-14 1.19D-09 XBig12= 8.54D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.19D-09 XBig12= 2.09D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.722 -5.776 162.576 -4.270 -0.436 94.115 359.619 -14.207 303.052 -17.336 5.373 160.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1653.500S Tue May 2 08:31:53 2017 -100.72086 -100.71820 -18.79644 -18.77649 -14.00407 -9.99396 -9.98985 -9.98877 -9.96763 -9.96632 -9.96071 -9.94885 -9.94672 -9.94231 -9.93205 -9.90050 -9.19967 -9.19717 -7.02571 -7.02309 -7.01173 -7.01106 -7.00912 -7.00879 -0.97766 -0.94385 -0.85753 -0.83728 -0.80391 -0.77138 -0.72670 -0.70436 -0.68831 -0.66660 -0.62633 -0.59543 -0.56916 -0.54505 -0.50821 -0.48626 -0.47388 -0.47068 -0.44913 -0.43264 -0.43243 -0.41605 -0.40905 -0.39804 -0.38404 -0.37886 -0.37304 -0.36698 -0.35772 -0.34847 -0.33560 -0.32561 -0.31240 -0.30179 -0.28755 -0.28629 -0.28092 -0.27047 -0.25013 -0.24371 -0.23286 -0.22566 -0.20658 -0.08568 -0.06697 -0.04871 -0.04017 -0.00795 0.01279 0.05952 0.06230 0.08071 0.10206 0.10747 0.10871 0.12066 0.12665 0.13343 0.13860 0.14353 0.15557 0.16131 0.16449 0.17293 0.18564 0.19440 0.20980 0.21931 0.22290 0.22562 0.23824 0.25009 0.26168 0.27223 0.27757 0.28108 0.28747 0.30090 0.30306 0.32196 0.33974 0.34237 0.34532 0.35268 0.36042 0.37019 0.37687 0.38335 0.38633 0.39895 0.40188 0.42005 0.42793 0.43205 0.44239 0.44843 0.47128 0.48764 0.49595 0.51464 0.52609 0.54165 0.54948 0.57910 0.58663 0.59805 0.61994 0.62354 0.63189 0.63881 0.65871 0.68250 0.69238 0.70693 0.72913 0.75995 0.77226 0.77955 0.81498 0.82664 0.83774 0.87340 0.88358 0.89589 0.90223 0.91756 0.93943 0.96395 0.98036 0.99282 1.00378 1.03332 1.05274 1.06330 1.09340 1.10080 1.11760 1.13500 1.14039 1.15807 1.16843 1.17896 1.23392 1.26388 1.32221 1.36190 1.37708 1.47926 1.67964 1.74003 5.85945 5.87029 5.88993 5.89565 5.89801 5.92118 8.77094 8.85240 22.25245 22.45379 22.49154 22.54108 22.58249 22.59606 22.61842 22.63030 22.65396 22.66221 22.76095 31.53009 41.48969 41.54858 217.66727 217.76480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O O N C C C C C C C C C C C H H H H H H H H H H H -0.011001 -0.042320 -0.266567 -0.451885 0.006002 -0.058646 -0.328856 -0.526448 0.271490 0.339598 0.041266 -0.363781 -0.278079 -0.757679 -0.112519 -0.239939 0.230436 0.234408 0.240285 0.234547 0.208484 0.270351 0.245617 0.225188 0.256657 0.284066 0.349326 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N C C C C C C C C C C C -0.011001 -0.042320 -0.266567 -0.102559 0.006002 0.171791 0.145837 -0.083417 0.271490 0.339598 0.041266 -0.093430 -0.278079 -0.030217 -0.112519 0.044127 0.00000 -3.52241381e-01 -5.66631245e-01 -1.98269650e-01 2.00722054e+02 -5.77640230e+00 1.62575884e+02 -4.27047870e+00 -4.35754129e-01 9.41149723e+01 -13.2554 -9.8217 -3.6223 -0.0026 -0.0024 0.0018 44.0352 62.3011 103.0768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.9572 62.2431 103.0528 119.4896 141.8176 157.5544 166.9024 169.6572 195.7627 234.9974 256.0493 272.5510 278.0203 320.3199 344.8294 368.6864 378.1262 408.6927 431.4630 440.1581 472.5222 487.2781 547.1843 571.2889 611.3999 634.8040 674.2667 751.3526 782.4857 807.0805 861.5646 875.6202 882.9312 906.2882 922.6721 948.1378 996.6777 1029.2917 1050.7347 1064.3902 1076.9900 1097.5867 1110.0713 1177.8123 1191.4497 1205.8200 1212.8139 1257.9775 1266.7882 1307.7855 1327.1009 1347.2394 1350.8916 1381.2883 1383.0220 1396.8073 1418.0608 1449.8694 1457.8678 1462.1865 1474.4564 1548.5729 1577.9321 1626.4429 2947.5162 2980.3866 2992.8790 3019.7285 3032.0867 3058.1653 3119.8378 3120.2738 3164.7466 3184.4758 3575.0843 7.8435 5.9853 3.7388 3.4100 4.9553 1.1990 11.3165 5.0520 4.3797 3.5909 1.1005 4.9821 5.9563 8.0740 4.4302 9.6304 5.6382 6.2310 2.3648 4.2676 6.5179 5.2465 4.4266 3.5083 4.5784 4.7414 6.0269 6.2661 7.4743 6.9571 1.4105 1.8758 1.9736 1.6592 2.6810 5.6232 3.9412 1.6986 2.6327 2.3291 2.0193 2.4863 2.3422 1.6276 1.3812 1.3942 2.4188 2.8521 1.2136 1.1971 1.2177 9.4287 1.3637 3.1490 1.3446 1.5595 2.9929 1.0734 1.0557 1.1142 1.0912 8.2858 7.9584 8.0865 1.0639 1.0373 1.0845 1.0628 1.0978 1.0964 1.0992 1.1041 1.0925 1.0935 1.0666 0.0089 0.0137 0.0234 0.0287 0.0587 0.0175 0.1857 0.0857 0.0989 0.1168 0.0425 0.2181 0.2713 0.4881 0.3104 0.7713 0.4750 0.6132 0.2594 0.4871 0.8574 0.7340 0.7809 0.6746 1.0084 1.1257 1.6144 2.0842 2.6963 2.6700 0.6169 0.8473 0.9065 0.8029 1.3448 2.9783 2.3067 1.0603 1.7126 1.5547 1.3800 1.7647 1.7005 1.3303 1.1552 1.1943 2.0962 2.6593 1.1474 1.2063 1.2636 10.0831 1.4663 3.5399 1.5154 1.7927 3.5460 1.3295 1.3220 1.4036 1.3977 11.7071 11.6749 12.6035 5.4459 5.4289 5.7233 5.7103 5.9464 6.0414 6.3036 6.3333 6.4467 6.5337 8.0322 0.0077 0.2053 0.8422 1.0149 0.7424 0.8687 1.6293 0.1244 1.5480 11.0026 160.8075 5.0217 0.3552 3.0201 13.7094 4.7188 7.2830 4.1003 2.8814 6.5352 13.6963 3.8532 8.8114 15.9716 5.3286 4.3754 32.7326 21.4081 34.2984 42.9575 26.4798 28.7248 11.3924 37.6442 2.1697 53.6149 56.2393 2.6005 12.6406 13.9526 5.6254 2.8492 39.5914 28.4794 8.0066 3.9284 97.7911 78.2553 5.7309 3.3460 5.4831 2.3810 2.1188 42.4923 29.0606 13.2990 102.6570 23.8979 18.2096 19.1187 4.1317 48.7334 12.2481 68.8617 35.5183 12.3635 30.4623 24.7228 41.2224 13.2607 13.3429 22.6781 0.4873 1.1864 11.0438 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.00 -0.18 0.11 -0.01 0.22 0.04 -0.01 -0.02 -0.21 0.03 0.27 -0.02 0.02 -0.08 -0.07 0.03 0.14 -0.03 0.02 0.08 -0.09 0.08 0.01 0.01 -0.01 -0.08 0.01 0.00 -0.08 0.01 -0.02 -0.13 0.03 0.00 -0.01 0.01 0.00 -0.09 0.06 -0.11 -0.24 0.05 0.00 0.04 0.03 0.00 -0.02 0.04 -0.02 0.20 -0.10 0.04 0.06 0.02 0.01 0.15 -0.13 0.12 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