Gaussian 09 GINC-KIMIK2075 CBGUSER 000016197 EM64L-G09RevD.01 21-Apr-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 199.56949999999995 0 1 AuxInfo=1/0/N:7,8,10,11,12,13,4,6,14,5,9,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,14.1/rA:27ClOO1CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s6;s10;s11;s1s12s13;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15353.inp" -scrdir="/scratch/" chk=000016197.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000016197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 9 27 9 5 7 8 15 6 9 16 10 11 17 18 19 20 21 22 12 23 13 24 14 25 14 26 1.7209 1.3585 0.9809 1.2247 1.556 1.5357 1.5356 1.0961 1.5248 1.5274 1.1 1.3785 1.3785 1.0954 1.0945 1.0956 1.0958 1.0955 1.0931 1.3948 1.0833 1.3948 1.0856 1.3949 1.0871 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 7 7 8 4 4 4 6 6 9 5 5 10 4 4 4 17 17 18 4 4 4 20 20 21 2 2 3 6 6 12 6 6 13 10 10 14 11 11 14 1 1 12 2 4 4 4 4 4 4 5 5 5 5 5 5 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 27 7 8 15 8 15 15 6 9 16 9 16 16 10 11 11 17 18 19 18 19 19 20 21 22 21 22 22 3 5 5 12 23 23 13 24 24 14 25 25 14 26 26 12 13 13 111.8582 111.6858 111.6388 110.7999 108.3359 105.6074 108.534 114.4317 110.7135 106.8422 109.2299 107.8037 107.5358 118.8073 118.7964 122.3963 111.1718 111.5396 110.8095 108.1584 107.9173 107.0693 110.6137 111.0405 112.3652 107.7235 106.9306 107.9578 122.5132 112.6899 124.7872 118.8075 123.4323 117.7395 118.8022 121.6622 119.5353 119.9987 119.222 120.7782 119.9997 119.1935 120.8067 120.0094 119.995 119.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 7 7 7 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 7 7 7 15 15 15 4 4 9 9 16 16 4 4 6 6 16 16 5 5 11 11 5 5 10 10 6 6 23 23 6 6 24 24 10 10 25 25 11 11 26 26 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 5 6 9 16 6 9 16 6 9 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 11 10 11 10 11 2 3 2 3 2 3 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 1 13 1 13 1 12 1 12 -0.3779 -179.2924 -178.6328 -54.6782 62.1316 59.9026 -176.1428 -59.3331 -61.1954 62.7592 179.569 -57.4176 63.3908 -177.4264 65.9396 -173.252 -54.0692 -177.9394 -57.1311 62.0518 177.7756 58.226 -62.8041 54.3901 -65.1595 173.8103 -59.8177 -179.3673 59.6025 34.7863 -145.2572 -89.9573 89.9992 153.4801 -26.5634 116.0852 -62.8002 -117.0288 64.0858 -0.2961 -179.1815 179.9764 1.6686 0.0216 -178.2863 -179.9642 -0.1144 -0.0093 179.8405 -0.0143 -179.6382 178.3902 -1.2338 -0.0102 179.9506 -179.8632 0.0975 -179.9286 -0.0045 -0.3106 179.6135 179.941 0.0169 -0.0192 -179.9432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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= 6555 NPrTT= 32717 LenC2= 6030 LenP2D= 20350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.88D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00284 0.00299 0.00401 0.00458 0.01672 0.02150 0.02156 0.02157 0.02162 0.02192 0.02204 0.02228 0.02282 0.02349 0.03532 0.04164 0.04487 0.04667 0.05062 0.05336 0.05390 0.05547 0.05575 0.05680 0.06117 0.14221 0.14940 0.15856 0.16000 0.16000 0.16003 0.16004 0.16011 0.16015 0.16068 0.16142 0.16250 0.16795 0.17032 0.19566 0.20803 0.22005 0.24241 0.24555 0.24969 0.25086 0.25297 0.26395 0.28279 0.29117 0.29595 0.29912 0.33072 0.33819 0.34154 0.34180 0.34186 0.34264 0.34438 0.34530 0.34595 0.35155 0.35321 0.35365 0.35889 0.42558 0.43247 0.46512 0.47985 0.48983 0.50685 0.51312 0.51728 0.94591 RFO step: Lambda=-2.13134183D-08. 1 2 0.00103287 0.00000083 0.00000055 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 3.44983 2.64699 1.88361 2.36568 2.96430 2.92321 2.91956 2.09438 2.89951 2.88410 2.08816 2.68215 2.67631 2.09193 2.08791 2.08824 2.08856 2.09275 2.08578 2.66766 2.07045 2.67107 2.07132 2.66196 2.06720 2.65897 2.06669 1.90644 1.93368 1.93338 1.87062 1.93161 1.89128 1.90147 1.97273 1.92295 1.89500 1.89835 1.89800 1.87415 2.11091 2.09868 2.07347 1.93627 1.95283 1.92514 1.89023 1.87979 1.87700 1.92228 1.93546 1.95476 1.87821 1.88520 1.88543 2.12641 1.94758 2.20914 2.10934 2.09093 2.08273 2.11405 2.09058 2.07856 2.07409 2.10761 2.10147 2.06985 2.10966 2.10367 2.07975 2.07791 2.12552 -0.02712 3.10352 -3.13520 -1.00740 1.04053 0.99730 3.12510 -1.11016 -1.07500 1.05279 3.10072 -1.05590 1.05719 -3.13734 1.09581 -3.07429 -0.98564 -3.10346 -0.99038 1.09828 -3.13506 1.07100 -1.03672 0.99625 -1.08088 3.09459 -1.08152 3.12454 1.01682 1.12411 -2.00056 -1.01744 2.14108 -3.05332 0.10520 2.30355 -0.84963 -1.80836 1.32165 0.24274 -2.91044 -3.11634 0.04563 0.00856 -3.11265 3.11564 -0.02602 -0.00939 3.13213 -0.00150 -3.13845 3.11981 -0.01714 0.00309 -3.14034 -3.13843 0.00132 3.14024 -0.00507 -0.00598 3.13189 -3.14101 0.00429 0.00241 -3.13547 0.00003 0.00002 -0.00001 -0.00006 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00001 0.00002 0.00019 -0.00002 -0.00002 0.00001 -0.00008 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00004 -0.00001 0.00005 -0.00001 -0.00001 -0.00012 -0.00011 0.00022 0.00002 0.00000 0.00007 -0.00007 -0.00001 0.00002 0.00005 -0.00002 -0.00003 0.00000 -0.00003 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00009 -0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00039 0.00011 0.00031 0.00017 0.00012 0.00032 0.00019 0.00017 0.00036 0.00023 0.00023 0.00024 0.00022 0.00021 0.00022 0.00021 0.00023 0.00024 0.00022 0.00013 0.00013 0.00013 0.00011 0.00011 0.00012 0.00006 0.00006 0.00007 0.00030 0.00039 0.00030 0.00039 0.00016 0.00026 -0.00123 -0.00084 -0.00117 -0.00078 -0.00103 -0.00064 0.00006 0.00011 -0.00003 0.00001 -0.00007 0.00002 0.00003 0.00011 0.00000 0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00008 -0.00009 0.00007 0.00002 0.00005 0.00000 -0.00008 -0.00003 -0.00007 -0.00002 0.00003 -0.00001 -0.00003 -0.00005 -0.00004 -0.00001 0.00003 -0.00001 0.00002 -0.00004 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00006 -0.00002 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00006 0.00003 0.00003 0.00000 0.00002 -0.00005 -0.00015 -0.00010 0.00017 0.00014 -0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00003 0.00004 0.00000 -0.00005 0.00001 0.00009 -0.00010 0.00001 -0.00002 0.00007 -0.00005 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00009 0.00013 0.00031 0.00039 0.00023 0.00033 0.00041 0.00025 0.00032 0.00039 0.00024 0.00033 0.00029 0.00031 0.00025 0.00022 0.00024 0.00030 0.00027 0.00029 0.00024 0.00024 0.00018 0.00030 0.00030 0.00024 0.00026 0.00026 0.00020 0.00007 0.00008 0.00017 0.00018 0.00001 0.00002 -0.00108 -0.00104 -0.00113 -0.00109 -0.00088 -0.00084 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00009 0.00000 -0.00008 -0.00001 -0.00010 -0.00002 -0.00010 -0.00001 -0.00001 0.00007 0.00007 -0.00005 0.00000 0.00003 0.00008 0.00006 0.00001 0.00006 0.00001 0.00009 0.00000 -0.00002 -0.00003 0.00015 -0.00003 0.00001 0.00000 -0.00006 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00008 -0.00001 0.00002 0.00006 0.00002 -0.00006 -0.00027 -0.00021 0.00039 0.00016 -0.00001 0.00003 -0.00007 0.00003 0.00002 0.00006 -0.00001 -0.00006 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00006 0.00003 0.00004 -0.00002 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00012 0.00052 0.00042 0.00069 0.00041 0.00046 0.00073 0.00044 0.00049 0.00076 0.00047 0.00055 0.00053 0.00053 0.00046 0.00044 0.00044 0.00053 0.00051 0.00051 0.00037 0.00037 0.00031 0.00041 0.00041 0.00036 0.00032 0.00032 0.00027 0.00037 0.00048 0.00047 0.00058 0.00018 0.00028 -0.00231 -0.00188 -0.00230 -0.00186 -0.00190 -0.00147 0.00009 0.00014 -0.00002 0.00003 -0.00008 -0.00007 0.00003 0.00003 -0.00001 -0.00007 -0.00006 -0.00011 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00008 0.00008 -0.00001 -0.00002 -0.00002 -0.00002 3.44992 2.64699 1.88359 2.36565 2.96445 2.92318 2.91957 2.09438 2.89944 2.88407 2.08817 2.68212 2.67632 2.09192 2.08792 2.08826 2.08856 2.09276 2.08578 2.66771 2.07043 2.67109 2.07131 2.66194 2.06720 2.65896 2.06669 1.90644 1.93368 1.93329 1.87061 1.93163 1.89134 1.90149 1.97267 1.92268 1.89479 1.89874 1.89816 1.87414 2.11095 2.09861 2.07350 1.93629 1.95288 1.92514 1.89017 1.87980 1.87698 1.92229 1.93546 1.95479 1.87821 1.88514 1.88545 2.12645 1.94756 2.20911 2.10932 2.09097 2.08272 2.11403 2.09058 2.07857 2.07409 2.10762 2.10147 2.06985 2.10966 2.10368 2.07974 2.07791 2.12553 -0.02701 3.10404 -3.13477 -1.00671 1.04094 0.99776 3.12582 -1.10972 -1.07452 1.05355 3.10119 -1.05534 1.05772 -3.13681 1.09627 -3.07386 -0.98520 -3.10293 -0.98987 1.09879 -3.13469 1.07137 -1.03640 0.99666 -1.08047 3.09495 -1.08120 3.12486 1.01709 1.12449 -2.00008 -1.01697 2.14166 -3.05314 0.10548 2.30125 -0.85150 -1.81065 1.31978 0.24084 -2.91191 -3.11625 0.04577 0.00855 -3.11262 3.11556 -0.02610 -0.00936 3.13216 -0.00151 -3.13851 3.11975 -0.01725 0.00308 -3.14035 -3.13845 0.00131 3.14026 -0.00505 -0.00590 3.13198 -3.14103 0.00427 0.00239 -3.13549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000009 0.006719 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.530981e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 9 27 9 5 7 8 15 6 9 16 10 11 17 18 19 20 21 22 12 23 13 24 14 25 14 26 1.8256 1.4007 0.9968 1.2519 1.5686 1.5469 1.545 1.1083 1.5344 1.5262 1.105 1.4193 1.4162 1.107 1.1049 1.105 1.1052 1.1074 1.1037 1.4117 1.0956 1.4135 1.0961 1.4086 1.0939 1.4071 1.0936 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 5 7 7 8 4 4 4 6 6 9 5 5 10 4 4 4 17 17 18 4 4 4 20 20 21 2 2 3 6 6 12 6 6 13 10 10 14 11 11 14 1 1 12 2 4 4 4 4 4 4 5 5 5 5 5 5 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 27 7 8 15 8 15 15 6 9 16 9 16 16 10 11 11 17 18 19 18 19 19 20 21 22 21 22 22 3 5 5 12 23 23 13 24 24 14 25 25 14 26 26 12 13 13 109.2311 110.7919 110.7744 107.1788 110.6733 108.3625 108.9464 113.0289 110.1769 108.5754 108.7672 108.7475 107.3809 120.9464 120.2455 118.8011 110.9399 111.8887 110.3026 108.302 107.7042 107.5442 110.1385 110.8937 111.9998 107.6137 108.0139 108.0271 121.8342 111.5882 126.5743 120.8565 119.8015 119.3319 121.1262 119.7812 119.0925 118.8365 120.7574 120.4055 118.5938 120.8746 120.5315 119.1608 119.0557 121.7832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 7 7 7 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 7 7 7 15 15 15 4 4 9 9 16 16 4 4 6 6 16 16 5 5 11 11 5 5 10 10 6 6 23 23 6 6 24 24 10 10 25 25 11 11 26 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 5 6 9 16 6 9 16 6 9 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 10 11 10 11 10 11 2 3 2 3 2 3 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 1 13 1 13 1 12 1 -1.5541 177.8183 -179.6334 -57.7198 59.618 57.1413 179.0549 -63.6073 -61.5932 60.3204 177.6582 -60.4983 60.5723 -179.7566 62.7853 -176.1441 -56.4729 -177.8152 -56.7446 62.9265 -179.6255 61.3638 -59.3995 57.0808 -61.93 177.3068 -61.9663 179.0229 58.2597 64.4068 -114.6234 -58.295 122.6748 -174.9425 6.0273 131.9839 -48.68 -103.6112 75.7249 13.908 -166.756 -178.5532 2.6144 0.4907 -178.3417 178.5131 -1.4911 -0.5377 179.458 -0.0858 -179.8197 178.752 -0.9819 0.1768 -179.9285 -179.819 0.0757 179.9222 -0.2906 -0.3429 179.4443 -179.9668 0.2458 0.1381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.56949999999995 AuxInfo=1/0/N:7,8,10,11,12,13,4,6,14,5,9,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,14.1/rA:27ClOO1CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s6;s10;s11;s1s12s13;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.507151 0.000000 6.767266 2.265868 0.000000 6.795532 3.473132 3.082295 0.000000 6.002122 2.404030 2.442839 1.555983 0.000000 4.477358 3.435805 3.043445 2.590090 1.524764 0.000000 8.289268 3.482738 3.522687 1.535679 2.558379 3.938195 0.000000 6.730453 4.720424 4.537760 1.535594 2.557597 3.091223 2.489993 0.000000 6.662312 1.358521 1.224738 2.536773 1.527398 2.488363 2.969031 3.903398 0.000000 3.999995 4.476224 3.379554 2.945953 2.500137 1.378469 4.428931 3.326091 3.283814 0.000000 3.999967 3.826753 3.974443 3.781686 2.500044 1.378524 5.003974 4.062600 3.284101 2.415928 0.000000 2.703355 5.610017 4.512084 4.304307 3.781923 2.387217 5.808778 4.443886 4.498626 1.394848 2.789785 0.000000 2.703273 5.106685 4.973183 4.914271 3.781827 2.387197 6.258328 5.019086 4.498722 2.789699 1.394844 2.416076 0.000000 1.720854 5.873168 5.197623 5.124776 4.281268 2.756505 6.596848 5.178093 4.996594 2.415965 2.416090 1.394886 1.395020 0.000000 6.717614 3.984393 2.907853 1.096080 2.198574 2.870785 2.113156 2.151620 2.815720 2.735422 4.218540 4.065179 5.180713 5.119065 0.000000 6.424623 2.391643 3.280716 2.150119 1.100035 2.135573 2.775676 2.751577 2.134363 3.346222 2.582495 4.493132 3.957274 4.735002 3.072669 0.000000 8.639636 3.408386 4.101557 2.184807 2.797256 4.239106 1.095423 2.789855 3.280804 4.990219 5.069871 6.333229 6.396205 6.936521 3.044525 2.566501 0.000000 8.636942 3.093620 2.982727 2.188690 2.849711 4.263986 1.094480 3.459430 2.660090 4.734691 5.341888 6.127474 6.607902 6.940499 2.442937 3.203976 1.773446 0.000000 8.932328 4.558536 4.384972 2.180384 3.513849 4.759130 1.095593 2.686990 3.991718 5.041089 5.889783 6.384650 7.074017 7.285548 2.465230 3.759575 1.771639 1.761292 0.000000 7.550881 5.534541 5.209326 2.178019 3.512040 4.105162 2.686528 1.095830 4.706373 4.132484 5.137577 5.209481 6.038026 6.068709 2.492437 3.743114 3.089042 3.680739 2.416920 0.000000 7.068690 4.733206 5.052080 2.183150 2.800596 3.422272 2.781351 1.095510 4.194726 3.986446 4.090612 5.035766 5.118742 5.523967 3.071916 2.542912 2.634388 3.811219 3.076107 1.769718 0.000000 5.829920 5.222097 4.820344 2.197805 2.855606 2.808081 3.464708 1.093105 4.279268 2.763330 3.705515 3.649331 4.406115 4.382540 2.515643 3.168387 3.818847 4.333197 3.686896 1.758802 1.770153 0.000000 4.830642 4.705285 3.244411 2.668942 2.744458 2.172385 4.072851 3.174763 3.388137 1.083320 3.411909 2.127402 3.872177 3.381727 2.082011 3.736362 4.830927 4.324031 4.521817 3.753508 4.058977 2.736099 0.000000 4.851993 3.513808 4.274772 4.114796 2.714339 2.156403 5.094201 4.417902 3.370286 3.402827 1.085637 3.875395 2.148761 3.396754 4.750515 2.378811 4.939062 5.415610 6.053087 5.513406 4.201178 4.260561 4.319052 0.000000 2.866340 6.491020 5.121300 4.928495 4.645522 3.370203 6.419454 5.015754 5.294356 2.146633 3.876831 1.087131 3.406470 2.163219 4.487199 5.441236 7.057518 6.716359 6.869622 5.617546 5.733973 4.162905 2.429921 4.962454 0.000000 2.866604 5.702353 5.835858 5.858084 4.645026 3.369897 7.133152 5.903233 5.295610 3.876621 2.146217 3.406521 1.087000 2.163532 6.208270 4.638257 7.156977 7.485393 7.983542 6.939820 5.860845 5.309037 4.959148 2.460222 4.313817 0.000000 8.075808 0.980913 2.385165 4.247941 3.275638 4.213133 4.121059 5.592061 1.949370 5.135300 4.589784 6.222264 5.780085 6.498981 4.608222 3.369044 4.114726 3.505811 5.142639 6.348709 5.665832 6.099196 5.297283 4.295306 7.048258 6.342412 0.000000 1.1860308 0.3088915 0.2788077 -9.92409 -9.91923 -9.91571 -9.91424 -9.91357 -9.91244 -9.90925 -9.88327 -9.88276 -9.18801 -7.01329 -6.99991 -6.99932 -1.04058 -0.95229 -0.83309 -0.79056 -0.74937 -0.69792 -0.69175 -0.64945 -0.61967 -0.58236 -0.57144 -0.54263 -0.51082 -0.47342 -0.46316 -0.43685 -0.42780 -0.41791 -0.40977 -0.40443 -0.39144 -0.37739 -0.36820 -0.36383 -0.35464 -0.34248 -0.34007 -0.32841 -0.31718 -0.30670 -0.29430 -0.29207 -0.28868 -0.28222 -0.27155 -0.24328 -0.23567 -0.21583 -0.05473 -0.04690 -0.03103 0.02436 0.03621 0.08614 0.08871 0.09588 0.10705 0.11043 0.11834 0.13392 0.13906 0.14818 0.15065 0.16206 0.16764 0.17468 0.18310 0.18539 0.19770 0.20599 0.20963 0.22021 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AuxInfo=1/0/N:7,8,10,11,12,13,4,6,14,5,9,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,14.1/rA:27ClOO1CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s6;s10;s11;s1s12s13;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.495703 0.000000 7.133892 2.319276 0.000000 6.927884 3.619380 3.022909 0.000000 6.178694 2.421663 2.484625 1.568641 0.000000 4.644644 3.335397 3.170260 2.588044 1.534353 0.000000 8.439180 3.744819 3.410038 1.546898 2.564418 3.944218 0.000000 6.748008 4.856702 4.495124 1.544965 2.562562 3.041129 2.543082 0.000000 6.846222 1.400729 1.251864 2.537998 1.526200 2.488032 2.987033 3.906732 0.000000 4.109519 4.127524 3.186937 3.213995 2.570701 1.419333 4.635529 3.735204 3.051622 0.000000 4.107284 4.060403 4.461788 3.638700 2.559120 1.416241 4.925785 3.632493 3.604810 2.440712 0.000000 2.796975 5.312663 4.475411 4.512619 3.871372 2.462228 5.990707 4.740783 4.376720 1.411662 2.825834 0.000000 2.794201 5.263373 5.466910 4.829248 3.866847 2.464389 6.222200 4.661800 4.785000 2.830918 1.413471 2.460092 0.000000 1.825570 5.772290 5.448594 5.159703 4.353183 2.819076 6.648335 5.112453 5.072469 2.428019 2.425168 1.408649 1.407064 0.000000 6.794429 4.054459 2.762756 1.108299 2.171617 2.814892 2.168272 2.174199 2.745763 2.914885 4.070236 4.193425 5.073688 5.098296 0.000000 6.613341 2.401414 3.310353 2.187695 1.105008 2.159890 2.784954 2.816509 2.134924 3.460548 2.611597 4.621505 4.023521 4.820073 3.080272 0.000000 8.790404 3.751715 4.068219 2.200531 2.823649 4.256993 1.107000 2.825131 3.361996 5.208714 4.984102 6.527406 6.350659 6.991529 3.098476 2.589778 0.000000 8.813885 3.331552 2.830547 2.210877 2.837721 4.268467 1.104872 3.516937 2.651634 4.826063 5.380052 6.231960 6.676026 7.011937 2.510257 3.165451 1.792862 0.000000 9.064733 4.827058 4.229699 2.190954 3.528502 4.767693 1.105050 2.763699 3.998115 5.311965 5.750859 6.615017 6.977249 7.325958 2.526699 3.796053 1.786224 1.782684 0.000000 7.523112 5.726135 5.133929 2.187279 3.525776 4.054898 2.765474 1.105217 4.717521 4.547298 4.698341 5.510902 5.638921 5.973453 2.525042 3.820897 3.150806 3.773721 2.525159 0.000000 7.116839 4.909559 5.053396 2.198568 2.828172 3.407466 2.817132 1.107437 4.237729 4.398779 3.658641 5.359621 4.768207 5.492699 3.102731 2.631566 2.647554 3.848494 3.134050 1.785680 0.000000 5.776153 5.244231 4.775988 2.209694 2.827462 2.702303 3.517623 1.103745 4.234040 3.209798 3.126534 3.964528 3.898946 4.240865 2.528211 3.200277 3.850186 4.385187 3.778494 1.787245 1.789192 0.000000 4.966827 4.141555 2.605220 3.114618 2.777466 2.181893 4.385837 3.923701 2.887124 1.095637 3.435860 2.169916 3.926366 3.420099 2.492801 3.832125 5.142243 4.408262 4.975618 4.568828 4.743583 3.585055 0.000000 4.963488 4.032492 4.919894 3.852184 2.759165 2.179270 4.912824 3.736007 3.865498 3.436777 1.096094 3.921902 2.169315 3.416707 4.531917 2.348271 4.725282 5.430537 5.772944 4.820459 3.434183 3.437945 4.346052 0.000000 2.925137 6.090025 4.941798 5.243237 4.752929 3.455998 6.692048 5.517169 5.086803 2.183781 3.919704 1.093915 3.447596 2.177324 4.728050 5.596135 7.339893 6.860165 7.232820 6.162557 6.247387 4.730013 2.507910 5.015745 0.000000 2.923308 6.013210 6.467298 5.717276 4.744517 3.457383 7.052648 5.393656 5.698375 3.924538 2.186432 3.448470 1.093645 2.177011 6.061201 4.707855 7.057790 7.560004 7.808021 6.360413 5.330132 4.629476 5.019943 2.507705 4.346417 0.000000 8.047959 0.996763 2.392641 4.373372 3.288730 4.114579 4.372162 5.717189 1.968586 4.686021 4.900670 5.829478 6.007674 6.388091 4.648639 3.387732 4.462328 3.741009 5.400535 6.528474 5.841652 6.108291 4.549386 4.947483 6.493073 6.773598 0.000000 1.1482155 0.2967529 0.2722370 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= 169 169 169 169 169 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= 6555 NPrTT= 32717 LenC2= 6009 LenP2D= 20220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.48D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1036.28965588758 -1036.29974670211 -0.010090814528 -1036.52767982331 -0.227933121193 -1035.54524266094 0.982437162367 -1036.52902475292 -0.983782091983 -1036.64186670430 -0.112841951376 -1036.64271492517 -0.000848220873 -1036.64289649266 -0.000181567492 -1036.64297114323 -0.000074650570 -1036.64297410440 -0.000002961170 -1036.64303148348 -0.000057379081 -1036.64303151942 -0.000000035937 -1036.64303151933 0.000000000093 -1036.64303166989 -0.000000150560 -1036.64303169899 -0.000000029106 -1036.64303169934 -0.000000000349 -1036.64303169939 -0.000000000049 -1036.64303169939 -0.000000000003 -1036.64303170 18 1.033401518428e+03 -4.379116179118e+03 1.338436175505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.36829347e-01 1.38564402e-01 -5.87729841e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046445691 0.000506093 0.004840767 -0.007944453 -0.007071295 -0.029808536 0.001998579 -0.009117876 0.041770285 -0.007771284 0.004712420 -0.002264305 -0.004255634 0.001089119 -0.005705311 -0.048873079 0.003552589 -0.001585319 -0.001443749 -0.004635765 0.000224011 0.004681386 -0.000063148 0.001215162 0.008707461 0.026139767 -0.013516486 0.017976178 0.004576781 0.016335824 0.014175065 -0.006212393 -0.009930438 0.004806075 0.006534492 0.012627806 0.008118034 -0.007943121 -0.012550090 -0.029939785 -0.000295594 -0.003496243 0.005227019 -0.002604018 0.006982833 -0.002632635 -0.001490387 -0.003602755 -0.002297699 -0.000916495 -0.006851321 -0.003508490 -0.005987656 0.003123485 -0.001761298 0.005386133 0.001767974 -0.004107258 0.004114733 0.002236789 -0.001247000 -0.000580988 -0.007146639 0.007550441 0.000325215 -0.000040039 -0.006328392 0.001836411 0.002090363 -0.003807923 -0.002122163 -0.004647622 0.004602582 0.001745607 0.003540045 0.005405832 -0.001659245 -0.002577259 -0.003775664 -0.009819219 0.006967018 0.048873079 0.011987231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.65950273675 -1036.65952197084 -0.000019234080 -1036.65952181071 0.000000160128 -1036.65952206757 -0.000000256866 -1036.65952211997 -0.000000052398 -1036.65952212666 -0.000000006691 -1036.65952212689 -0.000000000227 -1036.65952212688 0.000000000008 -1036.65952212690 -0.000000000021 -1036.65952213 9 1.032488778000e+03 -4.348475708413e+03 1.323649714393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 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 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 -100.703859 -18.819307 -18.774608 -10.044746 -9.971371 -9.933847 -9.933232 -9.925788 -9.924852 -9.923448 -9.919591 -9.918539 -9.888851 -9.887834 -9.182879 -7.008602 -6.994946 -6.994585 -1.024670 -0.944161 -0.814505 -0.777599 -0.745320 -0.694639 -0.691412 -0.649456 -0.619359 -0.573086 -0.569932 -0.541639 -0.508028 -0.468606 -0.464406 -0.426169 -0.423194 -0.422336 -0.411372 -0.401141 -0.392803 -0.376728 -0.365074 -0.359135 -0.350614 -0.343492 -0.341049 -0.325942 -0.321782 -0.308157 -0.296692 -0.293283 -0.285147 -0.283411 -0.269784 -0.244141 -0.241232 -0.220628 -0.067673 -0.055254 -0.041823 -0.016095 0.032004 0.079283 0.081771 0.090973 0.104209 0.106891 0.113692 0.123996 0.131063 0.141814 0.144542 0.146151 0.155513 0.172302 0.176742 0.179492 0.187523 0.194186 0.202247 0.208207 0.229644 0.240427 0.243206 0.252909 0.270702 0.271659 0.278009 0.295359 0.301706 0.306456 0.322233 0.327592 0.331027 0.341052 0.351516 0.362067 0.371417 0.373171 0.390483 0.400565 0.407883 0.418453 0.424203 0.441223 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0.20061 0.08680 -0.52964 -0.07022 -0.07142 -0.01733 -0.05206 -0.14433 -0.24805 -0.15591 -0.57257 0.07129 0.13246 -0.10723 0.09411 -0.07275 -0.08769 0.01883 -0.00456 -0.38124 0.01589 0.11146 -0.16631 -0.06451 -0.07892 -0.02394 0.02233 0.09955 -0.40754 -0.41085 0.44840 -0.55991 0.47030 1.01044 1.11301 0.12527 -0.26931 0.73218 -0.73578 0.00338 0.01389 0.37522 0.09029 -0.63341 0.02657 0.15762 -0.46709 0.33343 -0.09892 -0.04939 -0.12600 0.01398 -0.20266 -0.08036 0.07342 0.37640 0.05304 -0.03031 -0.31799 -0.17665 0.37837 0.40299 -0.00263 0.00048 0.00108 -0.00302 -0.00736 0.02036 0.03860 -0.01964 -0.00619 -0.02368 -0.00357 -0.01415 -0.05703 0.03237 0.00405 -0.00224 -0.00264 -0.00081 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 H 1S 2S 16 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22402 0.97456 1.01044 1.08751 0.92794 1.78196 1.80243 1.80316 0.22892 0.22792 0.22728 0.65881 0.91298 0.92856 0.56763 0.98205 0.96808 1.13239 0.85934 0.95705 0.88690 1.22449 1.02517 1.19015 0.46949 0.24585 0.41551 1.13253 0.85915 0.97578 0.85503 1.05973 1.26565 1.05121 0.38504 0.44784 0.20511 1.17437 0.81416 0.72641 0.55988 0.85729 0.82863 0.91188 0.00837 0.04769 0.13637 1.17428 0.81394 0.72270 0.67251 0.86723 0.86462 0.91606 0.03808 0.06006 0.17898 1.17440 0.81393 0.75323 0.41062 0.88523 0.77711 0.91749 -0.16109 0.21534 -0.28759 1.17425 0.81430 0.72357 0.70777 0.86260 0.92490 0.91956 0.13274 0.23177 0.22365 1.17425 0.81430 0.72386 0.70372 0.92370 0.88648 0.89647 0.22209 0.17508 0.18701 1.17471 0.81380 0.80864 0.28118 0.72567 0.82687 0.85841 0.17776 0.11656 0.07801 1.17438 0.81401 0.75229 0.55857 0.92138 0.75691 0.93694 0.06896 0.23139 0.14781 1.17440 0.81403 0.75361 0.55566 0.91420 0.76475 0.93149 0.09459 0.24157 0.19129 1.17438 0.81407 0.75252 0.53278 0.91724 0.77100 0.92865 0.00343 0.23132 0.09804 1.17438 0.81408 0.75295 0.52335 0.92422 0.77343 0.91957 0.04749 0.22820 0.04698 1.17452 0.81399 0.75088 0.65286 0.74833 0.82826 0.95267 -0.04744 0.24688 -0.00653 0.51527 0.25327 0.51189 0.24456 0.50980 0.28160 0.51188 0.25213 0.51029 0.27024 0.51050 0.27135 0.50985 0.28758 0.51069 0.24973 0.51116 0.21930 0.51520 0.24312 0.51136 0.23373 0.51158 0.23288 0.47279 0.15021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O C C C C C C C C C C C H H H H H H H H H H H H H -0.058089 -0.406341 -0.237074 -0.065051 -0.308454 0.501335 -0.715116 -0.706963 0.138395 -0.362628 -0.435574 -0.223413 -0.204660 -0.114411 0.231459 0.243552 0.208595 0.235983 0.219475 0.218148 0.202570 0.239575 0.269542 0.241682 0.254913 0.255544 0.377006 0.00000 -8.40487774e-01 5.19336605e-02 -5.68979416e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1363 0.1320 -1.4462 2.5832 -96.7576 -86.5946 -89.0881 0.8885 1.4906 0.7599 -5.9442 4.2188 1.7254 0.8885 1.4906 0.7599 -125.2746 -48.4491 -22.8872 -50.8041 -16.8687 -8.6752 -0.6113 -1.3934 6.8104 4.5959 -4091.9655 -703.6324 -510.5258 47.4466 -17.8171 88.4432 43.4818 32.9062 91.4553 -735.7119 -734.5294 -243.0338 20.3266 -21.7233 -8.8516 0 -1036.6595221 5.098E-9 1.948E-5 -4.4193632,3.1366043,1.2827588,0.6606111,1.1082578,0.5649893 C01 [X(C11H13Cl1O2)] -0.8404878 0.0519337 -0.5689794 @ 0.000033944 0.000002347 -0.000000058 -0.000008587 -0.000015069 -0.000004088 0.000008497 0.000006978 -0.000062428 -0.000013708 -0.000010140 0.000006820 0.000029874 -0.000017305 -0.000001914 0.000044736 0.000008953 0.000011032 0.000016372 -0.000003676 -0.000002224 -0.000001391 -0.000006080 -0.000008227 -0.000015596 0.000002683 0.000092399 -0.000073741 0.000001774 -0.000013481 -0.000028022 -0.000002966 -0.000020380 0.000047047 0.000000037 -0.000002228 0.000015358 0.000002662 0.000007162 -0.000043670 0.000001955 0.000003718 -0.000002839 0.000006477 -0.000002300 -0.000015041 0.000004820 -0.000001723 -0.000003658 -0.000006877 0.000003045 -0.000005911 -0.000004092 0.000003032 -0.000004661 0.000003231 0.000000000 0.000004410 0.000002545 -0.000001145 -0.000004074 -0.000001744 -0.000002421 -0.000000190 0.000006613 -0.000001114 0.000014351 -0.000000436 0.000000329 0.000002304 -0.000000834 0.000006976 0.000000850 0.000008246 -0.000000810 0.000000159 0.000000152 -0.000002913 0.000003187 0.000009745 -0.000007060 199.56949999999995 AuxInfo=1/0/N:7,8,10,11,12,13,4,6,14,5,9,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,14.1/rA:27ClOO1CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s6;s10;s11;s1s12s13;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000016197 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.56949999999995 0 1 AuxInfo=1/0/N:7,8,10,11,12,13,4,6,14,5,9,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,14.1/rA:27ClOO1CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s6;s10;s11;s1s12s13;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13032.inp" -scrdir="/scratch/" chk=000016197-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 000016197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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| 0.000143 0.000045 0.065033 0.017048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.957269e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.6776677966 174 400 174 56 56 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 0 199.56949999999995 AuxInfo=1/0/N:7,8,10,11,12,13,4,6,14,5,9,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,14.1/rA:27ClOO1CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s6;s10;s11;s1s12s13;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.495702 0.000000 7.133891 2.319277 0.000000 6.927885 3.619380 3.022909 0.000000 6.178694 2.421662 2.484625 1.568641 0.000000 4.644643 3.335398 3.170260 2.588044 1.534353 0.000000 8.439180 3.744819 3.410038 1.546898 2.564419 3.944218 0.000000 6.748008 4.856702 4.495124 1.544965 2.562563 3.041129 2.543082 0.000000 6.846222 1.400728 1.251865 2.537998 1.526200 2.488033 2.987033 3.906732 0.000000 4.109519 4.127523 3.186936 3.213995 2.570701 1.419332 4.635529 3.735204 3.051623 0.000000 4.107283 4.060403 4.461788 3.638700 2.559121 1.416241 4.925785 3.632493 3.604811 2.440713 0.000000 2.796975 5.312664 4.475411 4.512620 3.871372 2.462228 5.990707 4.740783 4.376720 1.411663 2.825835 0.000000 2.794201 5.263372 5.466910 4.829248 3.866847 2.464389 6.222200 4.661801 4.785000 2.830918 1.413470 2.460092 0.000000 1.825570 5.772291 5.448594 5.159703 4.353184 2.819075 6.648336 5.112453 5.072470 2.428019 2.425168 1.408650 1.407064 0.000000 6.794429 4.054460 2.762756 1.108300 2.171618 2.814892 2.168272 2.174199 2.745764 2.914886 4.070237 4.193426 5.073688 5.098296 0.000000 6.613340 2.401414 3.310353 2.187695 1.105007 2.159890 2.784954 2.816508 2.134924 3.460548 2.611597 4.621505 4.023520 4.820073 3.080272 0.000000 8.790404 3.751715 4.068220 2.200531 2.823649 4.256993 1.107000 2.825131 3.361996 5.208714 4.984102 6.527406 6.350660 6.991530 3.098477 2.589778 0.000000 8.813884 3.331552 2.830548 2.210876 2.837721 4.268467 1.104872 3.516936 2.651634 4.826063 5.380052 6.231960 6.676025 7.011937 2.510256 3.165451 1.792862 0.000000 9.064733 4.827059 4.229699 2.190954 3.528502 4.767693 1.105049 2.763699 3.998116 5.311965 5.750859 6.615018 6.977249 7.325959 2.526699 3.796053 1.786224 1.782683 0.000000 7.523112 5.726135 5.133929 2.187279 3.525776 4.054897 2.765475 1.105217 4.717521 4.547298 4.698340 5.510902 5.638921 5.973452 2.525041 3.820896 3.150806 3.773720 2.525159 0.000000 7.116839 4.909559 5.053396 2.198568 2.828172 3.407466 2.817132 1.107437 4.237730 4.398780 3.658641 5.359622 4.768208 5.492699 3.102731 2.631566 2.647554 3.848494 3.134050 1.785680 0.000000 5.776153 5.244231 4.775988 2.209694 2.827462 2.702303 3.517623 1.103745 4.234041 3.209798 3.126533 3.964527 3.898946 4.240864 2.528211 3.200276 3.850187 4.385187 3.778495 1.787245 1.789193 0.000000 4.966827 4.141555 2.605220 3.114618 2.777466 2.181893 4.385838 3.923701 2.887124 1.095637 3.435861 2.169916 3.926367 3.420100 2.492802 3.832125 5.142243 4.408261 4.975619 4.568828 4.743584 3.585055 0.000000 4.963489 4.032492 4.919895 3.852184 2.759165 2.179270 4.912825 3.736007 3.865499 3.436778 1.096094 3.921903 2.169315 3.416708 4.531917 2.348271 4.725282 5.430537 5.772944 4.820459 3.434184 3.437945 4.346053 0.000000 2.925137 6.090026 4.941797 5.243238 4.752929 3.455997 6.692049 5.517170 5.086803 2.183782 3.919704 1.093915 3.447596 2.177324 4.728050 5.596135 7.339894 6.860165 7.232820 6.162557 6.247387 4.730012 2.507910 5.015745 0.000000 2.923307 6.013210 6.467298 5.717276 4.744517 3.457383 7.052648 5.393657 5.698375 3.924538 2.186432 3.448470 1.093645 2.177011 6.061201 4.707855 7.057790 7.560004 7.808021 6.360413 5.330133 4.629476 5.019943 2.507705 4.346416 0.000000 8.047958 0.996763 2.392641 4.373372 3.288730 4.114579 4.372162 5.717188 1.968585 4.686020 4.900670 5.829478 6.007674 6.388091 4.648639 3.387732 4.462328 3.741009 5.400535 6.528473 5.841652 6.108290 4.549385 4.947483 6.493073 6.773598 0.000000 C11H13ClO2 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 0 199.56949999999995 AuxInfo=1/0/N:7,8,10,11,12,13,4,6,14,5,9,1,2,3/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,14.1/rA:27ClOO1CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s3s5;s6;s6;s10;s11;s1s12s13;s4;s5;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1482153 0.2967529 0.2722370 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= 6555 NPrTT= 32717 LenC2= 6009 LenP2D= 20220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.48D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1036.33328336072 -1036.32422466201 0.009058698703 -1036.53245961149 -0.208234949479 -1035.69243229774 0.840027313750 -1036.57000394899 -0.877571651250 -1036.65750258016 -0.087498631171 -1036.65913751957 -0.001634939401 -1036.65937384857 -0.000236329004 -1036.65940039297 -0.000026544404 -1036.65940266057 -0.000002267597 -1036.65949861839 -0.000095957818 -1036.65949855245 0.000000065939 -1036.65949871112 -0.000000158670 -1036.65949890495 -0.000000193833 -1036.65949894586 -0.000000040913 -1036.65949894693 -0.000000001064 -1036.65949894702 -0.000000000091 -1036.65949894702 -0.000000000003 -1036.65949895 18 1.032488817161e+03 -4.348475773282e+03 1.323649789377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595564. 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= 15225 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= 7.87D-15 1.19D-09 XBig12= 2.83D+02 8.90D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 5.87D+01 2.01D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 5.20D-01 1.24D-01. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 5.32D-04 4.06D-03. 52 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 9.50D-08 2.68D-05. 5 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 6.70D-12 3.20D-07. 1 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 1.95D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 382 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.651 -2.972 97.026 1.634 6.958 116.934 295.617 -9.279 143.965 4.220 26.391 258.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1240.100S 2017-04-21T14:56:40.000+02:00 -100.70385 -18.81931 -18.77461 -10.04475 -9.97137 -9.93385 -9.93323 -9.92578 -9.92485 -9.92344 -9.91958 -9.91855 -9.88886 -9.88784 -9.18287 -7.00860 -6.99494 -6.99458 -1.02467 -0.94416 -0.81450 -0.77760 -0.74532 -0.69464 -0.69141 -0.64945 -0.61936 -0.57309 -0.56993 -0.54164 -0.50803 -0.46860 -0.46441 -0.42617 -0.42320 -0.42233 -0.41137 -0.40114 -0.39280 -0.37673 -0.36507 -0.35914 -0.35062 -0.34349 -0.34105 -0.32594 -0.32178 -0.30816 -0.29670 -0.29329 -0.28515 -0.28341 -0.26978 -0.24414 -0.24123 -0.22062 -0.06768 -0.05524 -0.04182 -0.01609 0.03201 0.07929 0.08177 0.09097 0.10421 0.10689 0.11369 0.12399 0.13107 0.14182 0.14454 0.14616 0.15552 0.17230 0.17674 0.17949 0.18753 0.19418 0.20224 0.20822 0.22965 0.24045 0.24321 0.25289 0.27068 0.27165 0.27802 0.29537 0.30170 0.30645 0.32224 0.32761 0.33104 0.34104 0.35152 0.36208 0.37138 0.37316 0.39046 0.40056 0.40789 0.41846 0.42419 0.44123 0.44615 0.45145 0.45293 0.47168 0.48254 0.49106 0.50435 0.51927 0.54994 0.55224 0.58024 0.60549 0.61410 0.62442 0.62665 0.67140 0.68527 0.69154 0.71697 0.73043 0.74406 0.75673 0.79989 0.80922 0.82740 0.84998 0.87981 0.89219 0.90119 0.94726 0.96201 0.97957 0.99370 1.00949 1.03036 1.04041 1.05895 1.07350 1.10537 1.12786 1.13588 1.13974 1.16143 1.19298 1.23653 1.27441 1.30318 1.36850 1.40879 1.47584 1.62753 1.72040 5.87422 5.90522 5.90970 8.80288 22.28455 22.43420 22.51615 22.53997 22.56145 22.62517 22.64389 22.65699 22.67609 22.69651 22.76891 41.45040 41.54166 217.70401 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O C C C C C C C C C C C H H H H H H H H H H H H H -0.058096 -0.406328 -0.237081 -0.065278 -0.308378 0.501308 -0.715065 -0.706902 0.138338 -0.362468 -0.435537 -0.223479 -0.204661 -0.114400 0.231492 0.243584 0.208600 0.235987 0.219479 0.218148 0.202573 0.239559 0.269467 0.241672 0.254920 0.255532 0.377012 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 Cl O O C C C C C C C C C C C -0.058096 -0.029316 -0.237081 0.166213 -0.064793 0.501308 -0.050998 -0.046622 0.138338 -0.093000 -0.193865 0.031441 0.050871 -0.114400 0.00000 8.36879295e-01 2.61797229e-01 5.14116378e-01 1.82651424e+02 -2.97163674e+00 9.70255204e+01 1.63449701e+00 6.95774449e+00 1.16934412e+02 -15.9879 -2.5706 0.0030 0.0032 0.0033 4.8446 33.2685 44.8896 50.5689 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 33.2387 44.8822 50.4535 66.1752 118.3215 143.0490 153.6663 201.6162 224.5087 246.7343 272.1852 315.9337 337.1838 352.1802 389.9773 409.0383 422.8220 457.2008 511.1684 586.9223 605.2558 626.1628 665.0437 713.1095 728.3650 816.6554 821.6316 832.5810 862.6937 894.9844 920.8167 944.7654 959.2775 964.2612 970.7691 1000.3137 1042.2685 1072.8635 1101.6384 1130.6858 1134.0171 1171.1049 1186.6311 1192.7417 1228.4893 1250.9578 1296.9877 1305.6282 1322.0662 1338.8416 1379.1814 1381.4219 1397.7367 1401.1600 1465.5837 1470.2204 1475.2168 1481.6039 1488.2219 1586.2622 1597.0018 1652.0555 2973.4131 2976.4202 2993.9116 3034.3255 3064.4534 3073.5344 3078.7807 3085.8314 3133.4514 3142.0888 3168.4241 3172.2153 3498.9089 6.0996 4.4340 3.4494 3.8981 6.3643 4.5120 6.4470 1.0904 1.2772 5.3534 2.9806 3.6356 5.2822 4.4976 3.1646 2.8912 2.7965 3.7755 3.0541 2.0531 3.9510 6.0905 2.2383 4.2989 4.4935 2.6909 1.6987 1.2860 2.7568 2.9855 1.2043 1.6948 1.4741 1.7672 1.4197 4.3047 2.1503 2.6955 1.5009 1.8956 2.2186 1.8063 1.1206 2.3568 1.5444 1.5175 1.3545 1.4484 1.6068 1.6141 5.0212 1.2689 1.2965 2.1330 1.0524 1.0473 2.3535 1.0566 1.0467 7.3390 6.2111 8.2385 1.0365 1.0376 1.0824 1.0852 1.0986 1.0981 1.0996 1.0993 1.0900 1.0896 1.0956 1.0962 1.0638 0.0040 0.0053 0.0052 0.0101 0.0525 0.0544 0.0897 0.0261 0.0379 0.1920 0.1301 0.2138 0.3538 0.3287 0.2836 0.2850 0.2946 0.4650 0.4702 0.4167 0.8528 1.4070 0.5833 1.2880 1.4045 1.0574 0.6756 0.5252 1.2089 1.4089 0.6016 0.8913 0.7992 0.9681 0.7883 2.5379 1.3763 1.8280 1.0732 1.4278 1.6810 1.4596 0.9297 1.9754 1.3732 1.3992 1.3425 1.4547 1.6547 1.7046 5.6273 1.4267 1.4923 2.4672 1.3319 1.3337 3.0177 1.3666 1.3658 10.8802 9.3333 13.2479 5.3993 5.4160 5.7163 5.8868 6.0783 6.1120 6.1412 6.1674 6.3053 6.3380 6.4803 6.4992 7.6730 1.8637 0.6131 0.0193 0.9615 0.3524 0.8715 0.0251 0.0447 0.2248 1.8872 0.9945 0.4400 1.6381 4.6351 0.7409 0.0454 1.9698 15.1250 21.9573 97.6388 34.6774 7.6784 40.6104 30.1226 34.6556 21.4354 42.2577 4.0021 3.2552 7.9329 8.2806 3.7235 0.4861 11.1562 1.1296 44.1550 255.6352 34.8183 8.4720 15.8819 21.9876 18.3060 0.1571 0.9362 2.1282 4.5122 2.5427 3.1267 20.6616 43.1736 7.1728 12.0177 21.5657 6.2252 4.6674 6.0891 81.8706 8.2352 23.0983 0.4548 9.0605 170.2868 25.5759 28.5544 6.0183 9.0646 6.0675 63.8644 28.3563 42.5804 8.3856 1.5466 4.2519 1.6926 23.1277 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.09 -0.05 0.44 0.12 -0.05 -0.16 -0.07 -0.01 -0.06 -0.01 0.05 -0.03 -0.06 0.03 -0.03 -0.07 0.01 -0.05 -0.02 -0.02 -0.04 -0.03 0.16 0.05 -0.01 -0.01 -0.02 -0.15 0.03 -0.03 0.05 -0.02 -0.02 -0.11 0.02 -0.03 0.09 -0.04 -0.03 0.02 -0.02 -0.12 0.05 0.05 -0.03 -0.07 0.03 0.00 -0.12 -0.02 -0.06 0.00 -0.13 -0.08 0.03 0.02 -0.08 0.00 0.17 0.03 -0.09 0.16 -0.05 -0.02 0.24 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