Gaussian 09 GINC-KIMIK2071 CBGUSER 000292783 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 302.6148095999998 0 1 AuxInfo=1/0/N:21,16,17,18,19,12,11,10,15,14,20,9,7,8,13,1,2,3,4,6,5/E:(2,3)(4,5)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2/rA:32ClFFFON2C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s7s9;s8;s9s11;s2s3s4s7;;s6s14;s14;s14;s16;s17;s1s18s19;s5;s10;s11;s12;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1484.inp" -scrdir="/scratch/" chk=000292783.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292783 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 35 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 11 11 12 14 14 14 15 16 16 17 17 18 18 19 19 21 21 21 20 13 13 13 8 21 9 15 8 10 13 11 10 12 22 12 23 24 15 16 17 25 18 26 19 27 20 28 20 29 30 31 32 1.7255 1.3453 1.3461 1.3402 1.3665 1.4517 1.426 1.2974 1.414 1.3999 1.4948 1.4078 1.4039 1.4161 1.0928 1.388 1.087 1.0941 1.48 1.4074 1.406 1.1037 1.3956 1.0904 1.3967 1.0944 1.3977 1.0899 1.3962 1.0901 1.0999 1.0935 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 8 9 8 8 10 5 5 7 6 6 10 7 7 9 8 8 12 9 9 11 2 2 2 3 3 4 15 15 16 6 6 14 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 5 5 5 30 30 31 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 15 10 13 13 7 11 11 10 12 12 9 22 22 12 23 23 11 24 24 3 4 7 4 7 7 16 17 17 14 25 25 18 26 26 19 27 27 20 28 28 20 29 29 18 19 19 30 31 32 31 32 32 118.3311 122.1811 119.0653 120.824 120.1106 113.4717 125.5012 121.0271 124.4859 115.4952 119.9062 120.2586 119.599 120.1365 119.2783 120.8096 119.9113 120.4547 119.0983 120.4468 103.482 103.935 114.3246 103.8738 114.1576 115.6316 118.6672 121.5813 119.7514 119.5459 125.8185 114.633 120.3602 120.2841 119.3555 120.3504 119.6019 120.0476 118.71 120.7024 120.5876 118.7333 120.5992 120.6674 118.887 119.0184 122.0946 101.1899 110.343 110.3525 110.9772 110.9958 112.4385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 21 21 8 8 8 15 15 9 9 10 10 13 13 8 8 13 13 8 8 8 10 10 10 5 5 7 7 6 6 12 12 6 6 10 10 8 8 23 23 16 16 17 17 15 15 17 17 15 15 16 16 14 14 26 26 14 14 27 27 16 16 28 28 17 17 29 29 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 21 21 21 9 9 15 15 8 8 8 8 10 10 10 10 13 13 13 13 13 13 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 11 30 31 32 10 12 14 25 5 11 5 11 9 22 9 22 2 3 4 2 3 4 12 23 12 23 7 22 7 22 11 24 11 24 9 24 9 24 6 25 6 25 18 26 18 26 19 27 19 27 20 28 20 28 20 29 20 29 1 19 1 19 1 18 1 18 -179.3556 0.5838 179.8244 62.2723 -62.5982 -33.4297 150.4489 179.4824 -1.1327 -179.6109 0.4466 0.469 -179.4735 -0.0587 -179.174 179.862 0.7468 119.8004 -121.3076 -0.8643 -60.1189 58.7731 179.2164 -179.9418 -0.2812 -0.0066 179.654 -176.7154 2.395 -0.7543 178.3561 177.517 -2.6382 1.2048 -178.9504 -0.818 179.3393 179.5183 -0.3243 169.5948 -9.8565 -10.5492 169.9995 179.9135 -0.2446 0.0549 179.8968 -179.8238 0.2892 0.0307 -179.8564 -0.099 179.9161 -179.9424 0.0727 -0.0688 179.9529 179.8178 -0.1605 -179.9236 0.0606 0.0613 -179.9545 -179.9926 0.0232 -0.0143 -179.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 192 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 32 32 32 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= 11628 NPrTT= 59813 LenC2= 9196 LenP2D= 29330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.69D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00523 0.00636 0.00971 0.01082 0.01477 0.01729 0.01830 0.01961 0.01987 0.02020 0.02039 0.02052 0.02074 0.02079 0.02085 0.02117 0.02128 0.02131 0.02135 0.02144 0.02199 0.02339 0.02554 0.03147 0.04584 0.09949 0.10195 0.10643 0.10852 0.13429 0.15627 0.15803 0.15967 0.15986 0.15989 0.16004 0.16043 0.16085 0.16223 0.16297 0.18150 0.20066 0.21577 0.21975 0.22334 0.22758 0.23119 0.23269 0.23889 0.24727 0.24855 0.25088 0.25274 0.26240 0.26347 0.27841 0.29590 0.31692 0.33326 0.33694 0.34303 0.34322 0.34364 0.34417 0.34428 0.34715 0.34780 0.34812 0.34822 0.35380 0.35845 0.37120 0.39447 0.40746 0.41672 0.41722 0.42343 0.42566 0.43740 0.44516 0.44724 0.45725 0.46640 0.47372 0.48652 0.51768 0.53592 0.54925 0.59233 0.73583 RFO step: Lambda=-1.37315969D-07. 1 2 0.00096022 0.00000036 0.00000032 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.44180 2.68745 2.67972 2.67960 2.62591 2.77391 2.67935 2.47921 2.69912 2.65870 2.84169 2.67883 2.68951 2.68255 2.06754 2.65633 2.06540 2.06800 2.77899 2.68712 2.69149 2.09941 2.66563 2.07270 2.65813 2.06786 2.66221 2.06640 2.66980 2.06691 2.07645 2.09083 2.09088 2.06589 2.13015 2.09511 2.09556 2.09247 2.02764 2.17401 2.08143 2.17280 2.04523 2.06422 2.11146 2.07075 2.10043 2.09573 2.10184 2.08557 2.11772 2.05881 2.10662 1.84266 1.84293 1.95199 1.85335 1.97881 1.98264 2.08779 2.11763 2.07777 2.12681 2.13864 2.01743 2.11070 2.08989 2.08259 2.10588 2.06544 2.11186 2.06793 2.11247 2.10279 2.07340 2.11176 2.09802 2.07738 2.07513 2.13068 1.82803 1.93868 1.93811 1.91772 1.91789 1.92146 -3.12531 0.00097 -3.13999 1.07382 -1.07070 -0.50306 2.68577 3.08940 -0.07962 -3.13650 0.01954 0.01570 -3.11144 -0.00423 -3.11063 3.12678 0.02037 3.13447 -1.06764 1.05035 0.00347 2.08455 -2.08065 -3.13030 0.00072 -0.00446 3.12656 -3.11951 -0.01371 -0.02564 3.08017 3.13850 -0.01334 0.04112 -3.11073 -0.02638 3.12574 3.12569 -0.00538 3.11935 0.00340 -0.02107 -3.13703 -3.13953 0.00163 0.00092 -3.14111 3.13890 -0.00218 -0.00153 3.14058 0.00018 3.14139 -3.14097 0.00024 0.00101 -3.14147 -3.14111 -0.00040 3.14139 -0.00073 0.00018 3.14125 3.14120 0.00013 0.00048 -3.14058 0.00000 -0.00016 0.00007 -0.00009 -0.00002 -0.00003 -0.00004 -0.00006 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0.00020 0.00014 -0.00003 -0.00009 -0.00012 0.00008 0.00010 0.00030 -0.00050 -0.00050 -0.00051 -0.00073 -0.00073 -0.00074 -0.00012 -0.00042 -0.00006 -0.00036 0.00021 0.00001 0.00002 -0.00019 -0.00012 -0.00009 0.00007 0.00010 -0.00005 -0.00007 0.00025 0.00023 -0.00051 -0.00077 -0.00060 -0.00087 -0.00004 -0.00010 0.00006 0.00000 0.00007 0.00008 -0.00003 -0.00002 -0.00006 0.00002 0.00000 0.00008 0.00001 0.00000 0.00000 -0.00001 0.00009 0.00004 0.00000 -0.00004 -0.00006 -0.00001 -0.00005 -0.00001 -0.00009 -0.00021 0.00019 -0.00020 -0.00006 -0.00007 -0.00006 -0.00005 0.00000 -0.00003 0.00006 0.00002 0.00006 -0.00009 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00012 -0.00003 -0.00007 0.00009 0.00001 0.00001 -0.00001 -0.00020 0.00017 0.00003 0.00001 0.00010 -0.00011 0.00004 0.00000 -0.00004 -0.00004 0.00000 0.00004 0.00000 0.00016 0.00003 -0.00005 -0.00015 0.00003 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0.00005 0.00000 0.00005 0.00000 -0.00008 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00009 0.00010 -0.00031 0.00021 0.00001 0.00009 -0.00009 -0.00031 0.00022 0.00008 -0.00008 0.00018 -0.00011 0.00004 0.00001 -0.00005 -0.00005 -0.00006 0.00011 0.00002 0.00008 0.00009 -0.00005 -0.00025 0.00012 0.00004 -0.00005 0.00002 0.00005 -0.00010 0.00005 -0.00003 -0.00001 0.00004 0.00001 0.00009 -0.00009 0.00005 0.00001 -0.00006 -0.00001 -0.00007 0.00008 -0.00009 0.00011 -0.00003 0.00001 -0.00005 0.00012 0.00001 -0.00005 -0.00003 -0.00041 -0.00022 0.00041 0.00042 0.00042 -0.00127 -0.00098 -0.00013 -0.00008 0.00035 0.00016 0.00034 0.00016 -0.00005 0.00009 -0.00005 0.00009 -0.00057 -0.00065 -0.00082 -0.00057 -0.00066 -0.00083 -0.00029 -0.00067 -0.00009 -0.00047 0.00014 0.00001 -0.00014 -0.00027 -0.00006 -0.00018 0.00022 0.00009 -0.00010 0.00003 0.00027 0.00040 0.00033 0.00029 0.00036 0.00032 -0.00005 -0.00009 -0.00008 -0.00012 0.00002 -0.00001 0.00005 0.00002 0.00006 0.00009 0.00010 0.00013 0.00000 0.00006 0.00003 0.00009 0.00004 -0.00002 0.00002 -0.00004 -0.00007 -0.00001 -0.00014 -0.00008 3.44169 2.68705 2.67993 2.67930 2.62581 2.77379 2.67923 2.47912 2.69923 2.65855 2.84171 2.67885 2.68955 2.68252 2.06753 2.65634 2.06540 2.06800 2.77901 2.68710 2.69143 2.09944 2.66555 2.07269 2.65818 2.06786 2.66226 2.06640 2.66972 2.06691 2.07645 2.09082 2.09088 2.06597 2.13006 2.09521 2.09525 2.09267 2.02765 2.17410 2.08134 2.17250 2.04545 2.06430 2.11138 2.07093 2.10032 2.09577 2.10185 2.08552 2.11766 2.05874 2.10673 1.84268 1.84302 1.95207 1.85330 1.97856 1.98277 2.08782 2.11757 2.07779 2.12686 2.13854 2.01749 2.11067 2.08988 2.08263 2.10589 2.06553 2.11177 2.06797 2.11248 2.10273 2.07339 2.11168 2.09811 2.07729 2.07524 2.13065 1.82804 1.93863 1.93823 1.91773 1.91784 1.92142 -3.12572 0.00075 -3.13957 1.07425 -1.07028 -0.50433 2.68479 3.08927 -0.07971 -3.13615 0.01971 0.01604 -3.11129 -0.00428 -3.11054 3.12673 0.02046 3.13391 -1.06829 1.04953 0.00290 2.08389 -2.08148 -3.13059 0.00005 -0.00455 3.12609 -3.11937 -0.01370 -0.02578 3.07989 3.13844 -0.01353 0.04134 -3.11063 -0.02648 3.12577 3.12596 -0.00498 3.11968 0.00368 -0.02071 -3.13671 -3.13958 0.00153 0.00084 -3.14123 3.13892 -0.00219 -0.00148 3.14060 0.00025 3.14148 -3.14087 0.00037 0.00101 -3.14140 -3.14108 -0.00030 3.14143 -0.00074 0.00020 3.14121 3.14113 0.00012 0.00035 -3.14067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000023 0.003884 0.000960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.518198e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 11 11 12 14 14 14 15 16 16 17 17 18 18 19 19 21 21 21 20 13 13 13 8 21 9 15 8 10 13 11 10 12 22 12 23 24 15 16 17 25 18 26 19 27 20 28 20 29 30 31 32 1.8213 1.4221 1.418 1.418 1.3896 1.4679 1.4178 1.3119 1.4283 1.4069 1.5038 1.4176 1.4232 1.4195 1.0941 1.4057 1.093 1.0943 1.4706 1.422 1.4243 1.111 1.4106 1.0968 1.4066 1.0943 1.4088 1.0935 1.4128 1.0938 1.0988 1.1064 1.1064 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 8 9 8 8 10 5 5 7 6 6 10 7 7 9 8 8 12 9 9 11 2 2 2 3 3 4 15 15 16 6 6 14 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 5 5 5 30 30 31 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 15 10 13 13 7 11 11 10 12 12 9 22 22 12 23 23 11 24 24 3 4 7 4 7 7 16 17 17 14 25 25 18 26 26 19 27 27 20 28 28 20 29 29 18 19 19 30 31 32 31 32 32 118.3669 122.0485 120.0407 120.067 119.8895 116.1755 124.5614 119.2574 124.4924 117.1833 118.271 120.978 118.6453 120.3458 120.0764 120.4267 119.4941 121.3362 117.9608 120.7003 105.5768 105.5924 111.8406 106.1893 113.3775 113.5971 119.6214 121.3311 119.0474 121.8571 122.5352 115.5905 120.9345 119.7417 119.3238 120.6583 118.3409 121.0008 118.4835 121.0356 120.4809 118.7973 120.9948 120.2078 119.0251 118.8959 122.079 104.7383 111.0785 111.0456 109.8771 109.887 110.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 21 21 8 8 8 15 15 9 9 10 10 13 13 8 8 13 13 8 8 8 10 10 10 5 5 7 7 6 6 12 12 6 6 10 10 8 8 23 23 16 16 17 17 15 15 17 17 15 15 16 16 14 14 26 26 14 14 27 27 16 16 28 28 17 17 29 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 21 21 21 9 9 15 15 8 8 8 8 10 10 10 10 13 13 13 13 13 13 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 11 30 31 32 10 12 14 25 5 11 5 11 9 22 9 22 2 3 4 2 3 4 12 23 12 23 7 22 7 22 11 24 11 24 9 24 9 24 6 25 6 25 18 26 18 26 19 27 19 27 20 28 20 28 20 29 20 29 1 19 1 19 1 18 1 -179.0672 0.0555 -179.9081 61.5256 -61.3468 -28.8234 153.8835 177.0096 -4.562 -179.7084 1.1197 0.8993 -178.2726 -0.2423 -178.226 179.151 1.1674 179.5922 -61.1711 60.1807 0.199 119.4356 -119.2125 -179.3531 0.041 -0.2556 179.1386 -178.7348 -0.7854 -1.4689 176.4806 179.8228 -0.7645 2.3558 -178.2314 -1.5115 179.0917 179.0886 -0.3081 178.7255 0.1946 -1.2073 -179.7383 -179.8817 0.0931 0.0527 -179.9724 179.8458 -0.1249 -0.0875 179.9419 0.0105 179.9886 -179.9645 0.0136 0.0578 -179.9927 -179.9723 -0.0229 179.9885 -0.0416 0.0103 179.9803 179.9776 0.0076 0.0277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.6148095999998 AuxInfo=1/0/N:21,16,17,18,19,12,11,10,15,14,20,9,7,8,13,1,2,3,4,6,5/E:(2,3)(4,5)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2/rA:32ClFFFON2C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s7s9;s8;s9s11;s2s3s4s7;;s6s14;s14;s14;s16;s17;s1s18s19;s5;s10;s11;s12;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.246211 0.000000 11.210412 2.113369 0.000000 12.535386 2.115292 2.115066 0.000000 12.304204 3.696119 3.707530 2.291576 0.000000 6.738092 5.361541 5.375267 6.148647 5.579315 0.000000 10.305663 2.387658 2.386103 2.400811 2.325045 3.766738 0.000000 10.946425 3.485511 3.493866 2.799153 1.366500 4.216004 1.413977 0.000000 8.152543 4.330485 4.322171 4.832073 4.155650 1.425963 2.431292 2.794314 0.000000 8.913488 3.009852 2.997367 3.682878 3.618868 2.504253 1.399868 2.425315 1.403900 0.000000 10.345040 4.683358 4.693633 4.206925 2.466463 3.692817 2.456257 1.407774 2.433999 2.819738 0.000000 8.970741 5.013067 5.019852 5.034467 3.700339 2.403514 2.815422 2.412414 1.416054 2.441005 1.388039 0.000000 11.243290 1.345301 1.346135 1.340230 2.724378 5.012345 1.494800 2.529783 3.800289 2.508699 3.826512 4.310185 0.000000 4.503869 6.973324 6.844136 8.073631 7.850108 2.401494 5.821575 6.507242 3.739965 4.435052 6.066702 4.762419 6.807997 0.000000 5.983461 5.644845 5.445901 6.618525 6.411028 1.297384 4.360928 5.084811 2.384787 2.983745 4.771886 3.565798 5.372069 1.479967 0.000000 3.987315 7.670613 7.329426 8.822712 8.833159 3.654078 6.712961 7.530712 4.864166 5.339401 7.213883 5.965836 7.525341 1.407445 2.483886 0.000000 3.988692 7.773150 7.891446 8.885580 8.424239 2.864914 6.556578 7.061724 4.285605 5.212585 6.417476 5.048754 7.665885 1.406047 2.519293 2.433497 0.000000 2.694618 8.978434 8.705148 10.197124 10.173634 4.826144 8.070022 8.853316 6.130171 6.684677 8.453700 7.153024 8.893021 2.431889 3.772517 1.395578 2.810600 0.000000 2.695178 9.066972 9.186199 10.252573 9.820069 4.258072 7.940643 8.457156 5.680836 6.584117 7.783149 6.405711 9.013482 2.431538 3.796768 2.810263 1.396711 2.444755 0.000000 1.725466 9.584438 9.522786 10.822011 10.592677 5.041925 8.585305 9.238166 6.446952 7.194011 8.678717 7.316664 9.536622 2.778404 4.258056 2.403189 2.403172 1.397717 1.396227 0.000000 13.179067 5.089966 5.110803 3.579812 1.451706 6.461262 3.672400 2.420252 5.083693 4.842051 2.875998 4.262177 4.171639 8.810923 7.424603 9.869226 9.250898 11.172988 10.629369 11.492955 0.000000 8.543213 2.885710 2.873866 4.032715 4.484060 2.769873 2.159857 3.417233 2.169241 1.092786 3.912420 3.433232 2.711331 4.157900 2.792996 4.865572 5.095362 6.211160 6.394112 6.845155 5.798193 0.000000 11.038721 5.581433 5.596704 4.853518 2.763860 4.550821 3.443263 2.175050 3.418885 3.906707 1.086972 2.147760 4.703130 6.902002 5.687836 8.083302 7.127760 9.274190 8.451660 9.413750 2.584823 4.999372 0.000000 8.624129 6.074944 6.086680 6.106167 4.614546 2.583719 3.909308 3.411097 2.170053 3.425453 2.159354 1.094095 5.404045 4.732528 3.793949 5.995659 4.768987 7.051650 6.039547 7.047036 4.942183 4.328121 2.484493 0.000000 6.503115 5.222323 4.758878 6.208000 6.319727 2.139450 4.149944 5.080729 2.720762 2.829706 5.035829 4.022378 4.928066 2.184038 1.103675 2.632363 3.459897 4.024030 4.611252 4.808797 7.456326 2.362203 6.024042 4.461760 0.000000 4.845830 7.353916 6.791407 8.460133 8.671696 3.972051 6.510467 7.434503 4.960557 5.200360 7.282191 6.145981 7.168585 2.171995 2.691059 1.090359 3.424124 2.151385 3.900616 3.391750 9.781505 4.613597 8.202618 6.327142 2.374610 0.000000 4.858044 7.531334 7.820068 8.563688 7.901814 2.561142 6.207622 6.551791 3.884313 4.953580 5.793940 4.437315 7.416333 2.166763 2.739230 3.423503 1.094389 3.904958 2.163153 3.399835 8.627052 5.024034 6.424128 4.055506 3.812936 4.326802 0.000000 2.844090 9.637236 9.244951 10.869789 10.979751 5.784222 8.838350 9.687295 7.026880 7.473579 9.358571 8.091290 9.560576 3.423908 4.648166 2.165359 3.900455 1.089911 3.428932 2.166077 12.020635 6.917323 10.199853 8.031930 4.708381 2.486621 4.994830 0.000000 2.847143 9.781214 10.033222 10.960129 10.393242 4.931277 8.627118 9.038085 6.322418 7.312588 8.264466 6.894052 9.756590 3.422917 4.682008 3.900349 2.165473 3.429915 1.090128 2.165756 11.112957 7.204814 8.844392 6.407819 5.579267 4.990691 2.499617 4.324688 0.000000 14.155960 5.309392 5.329836 3.552093 1.984181 7.421059 4.304821 3.249561 6.016244 5.597366 3.928737 5.304036 4.452733 9.742081 8.323821 10.754144 10.238952 12.083271 11.626107 12.457139 1.099904 6.464648 3.684059 6.027788 8.266901 10.602294 9.639556 12.900919 12.133588 0.000000 13.107997 5.412774 5.778540 4.212476 2.099240 6.454602 4.036111 2.739060 5.148913 5.074181 2.874026 4.202101 4.684215 8.850872 7.533342 10.008487 9.133266 11.261334 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-0.01664 0.00123 0.00547 0.00291 0.05178 -0.00315 0.01015 0.01029 0.00006 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22405 0.97434 1.00998 1.08759 0.92511 1.78361 1.80264 1.80272 0.22822 0.22735 0.22713 0.68722 0.92189 0.92528 0.53092 0.95658 0.94487 1.13095 0.86129 1.02718 0.89827 1.41205 1.24119 1.29509 0.49824 0.37137 0.40640 1.13095 0.86129 1.02708 0.89807 1.40267 1.35067 1.19500 0.49005 0.44626 0.34234 1.13096 0.86124 1.03047 0.89209 1.10883 1.43178 1.40722 0.28440 0.47771 0.49401 1.13230 0.85931 0.94740 0.89355 1.01344 1.14548 1.29085 0.19101 0.30231 0.46206 1.15969 0.83032 0.87966 0.75817 0.95323 1.00931 0.97686 0.00479 0.22229 0.27730 1.17417 0.81397 0.74542 0.42022 0.92221 0.88010 0.86375 -0.08582 -0.10824 0.23276 1.17440 0.81380 0.77580 0.33148 0.78169 0.95749 0.81682 -0.02380 0.00226 0.18293 1.17433 0.81406 0.76341 0.35047 0.85003 0.93003 0.82070 -0.04370 -0.12882 0.19557 1.17431 0.81393 0.75010 0.55860 0.92024 0.94666 0.77055 0.05690 0.20166 0.22723 1.17427 0.81410 0.74752 0.50653 0.92961 0.92147 0.81043 0.02479 0.12171 0.27057 1.17439 0.81397 0.75558 0.57007 0.92991 0.93248 0.75011 0.07811 0.15843 0.21272 1.17462 0.81376 0.82074 0.25355 0.78419 0.86940 0.73263 0.10753 0.11545 0.08329 1.17434 0.81392 0.75787 0.41400 0.90958 0.83360 0.87500 -0.13460 0.03473 -0.12822 1.17443 0.81399 0.77103 0.53940 0.91499 0.82853 0.83769 0.04604 0.20261 0.25323 1.17437 0.81402 0.75495 0.53970 0.92735 0.81778 0.87827 0.06374 0.20792 0.18438 1.17437 0.81398 0.75572 0.55535 0.93362 0.81020 0.87398 0.08546 0.19456 0.16298 1.17434 0.81406 0.75187 0.51236 0.93550 0.82865 0.86990 0.05936 0.17060 0.10137 1.17435 0.81405 0.75277 0.50848 0.92362 0.82719 0.88119 -0.01366 0.18179 0.15856 1.17440 0.81396 0.75868 0.59481 0.79766 0.87714 0.91732 -0.05600 0.17071 0.09673 1.17433 0.81426 0.75206 0.68520 0.88852 0.79072 0.97116 0.18081 0.10364 0.17635 0.51331 0.21755 0.51683 0.22812 0.51175 0.22627 0.51665 0.26169 0.51720 0.24391 0.51027 0.21081 0.51376 0.22787 0.51350 0.22815 0.51202 0.23286 0.51628 0.25664 0.51639 0.25712 -0.5342 3.7515 0.0478 3.7897 -129.9172 -122.2703 -126.0041 -23.9593 6.6571 -3.8069 -3.8533 3.7935 0.0598 -23.9593 6.6571 -3.8069 -320.3199 33.4577 -67.3220 -70.4190 91.2513 -24.2903 -36.2619 1.4528 -25.6749 -28.1462 -14021.3592 -1289.9377 -491.6188 -533.5205 492.6645 -128.0067 164.4758 357.7537 164.5143 -2413.2212 -2308.3761 -302.4075 -21.9257 130.9990 -20.8581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.6148095999998 AuxInfo=1/0/N:21,16,17,18,19,12,11,10,15,14,20,9,7,8,13,1,2,3,4,6,5/E:(2,3)(4,5)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2/rA:32ClFFFON2C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s7s9;s8;s9s11;s2s3s4s7;;s6s14;s14;s14;s16;s17;s1s18s19;s5;s10;s11;s12;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.711163 0.000000 12.209951 2.261943 0.000000 12.239186 2.262127 2.267767 0.000000 12.527816 4.204901 2.899439 2.901923 0.000000 6.899723 5.060613 5.960060 5.944261 5.658360 0.000000 10.430016 2.423830 2.442202 2.445217 2.392077 3.787281 0.000000 11.148363 3.753379 3.067607 3.063704 1.389574 4.270148 1.428314 0.000000 8.299823 4.157500 4.737601 4.731273 4.241630 1.417850 2.462984 2.854559 0.000000 9.025808 2.735782 3.521636 3.522809 3.689795 2.514232 1.406924 2.455915 1.423227 0.000000 10.573777 4.876932 4.400530 4.380233 2.485025 3.727106 2.455344 1.417573 2.463023 2.825622 0.000000 9.191557 5.026411 5.073293 5.046938 3.747390 2.421645 2.820259 2.445949 1.419544 2.440188 1.405671 0.000000 11.320985 1.422138 1.418044 1.417981 2.795285 5.033810 1.503757 2.540384 3.836069 2.519786 3.834536 4.323723 0.000000 4.634790 6.348550 7.650219 7.765404 7.928265 2.433185 5.815626 6.561740 3.751108 4.418272 6.134181 4.828899 6.775136 0.000000 6.105237 5.059152 6.221267 6.393774 6.483841 1.311943 4.361942 5.130200 2.388642 2.975440 4.813537 3.603366 5.361744 1.470578 0.000000 4.100603 6.770367 8.203733 8.474906 8.897034 3.706350 6.670384 7.575135 4.888331 5.290409 7.303832 6.068224 7.422630 1.421961 2.500339 0.000000 4.100851 7.437385 8.678807 8.602849 8.556647 2.905527 6.622286 7.168254 4.321310 5.263541 6.508774 5.120076 7.726036 1.424273 2.523761 2.452996 0.000000 2.791366 8.121573 9.609366 9.826753 10.263179 4.895054 8.051424 8.924406 6.173822 6.660020 8.572289 7.280135 8.810481 2.464534 3.801489 1.410589 2.838836 0.000000 2.792849 8.684774 10.016175 9.933767 9.963032 4.311049 8.006704 8.574777 5.727299 6.633765 7.896580 6.500716 9.064794 2.459733 3.811548 2.832137 1.406621 2.468748 0.000000 1.821321 8.963574 10.409724 10.464278 10.717081 5.109566 8.614142 9.340717 6.498355 7.211052 8.806014 7.438946 9.524073 2.813474 4.283921 2.422775 2.426759 1.408779 1.412796 0.000000 13.420344 5.672552 4.235693 4.221719 1.467887 6.528312 3.742279 2.454350 5.156983 4.909215 2.893834 4.298866 4.261346 8.895682 7.495223 9.961340 9.372138 11.292622 10.768491 11.632600 0.000000 8.621805 2.317945 3.735427 3.722502 4.548156 2.787990 2.156922 3.439150 2.189979 1.094093 3.919090 3.438704 2.702803 4.121423 2.782379 4.764543 5.147231 6.136097 6.435074 6.831528 5.862979 0.000000 11.295192 5.868526 5.143077 5.116321 2.766757 4.585464 3.451646 2.184808 3.446008 3.918504 1.092964 2.164087 4.721468 6.985567 5.737077 8.204946 7.222245 9.427619 8.575658 9.566489 2.578890 5.011928 0.000000 8.884946 6.083164 6.144750 6.107732 4.654616 2.597184 3.914321 3.442836 2.160885 3.423832 2.178123 1.094340 5.417584 4.828901 3.843840 6.155212 4.839745 7.238381 6.146300 7.209614 4.967060 4.334503 2.502513 0.000000 6.650255 4.365712 5.580110 5.986615 6.313442 2.126779 4.072630 5.044771 2.676309 2.751501 5.005135 4.001894 4.840439 2.192758 1.110961 2.663584 3.487647 4.072214 4.651770 4.858530 7.452808 2.290710 6.004013 4.465736 0.000000 4.961148 6.220503 7.669976 8.108085 8.699926 4.021479 6.419809 7.446266 4.976006 5.108752 7.360202 6.247633 6.994718 2.184594 2.712610 1.096826 3.448448 2.169845 3.928963 3.417359 9.852247 4.446249 8.320368 6.499503 2.402841 0.000000 4.974783 7.424718 8.520880 8.318296 8.046170 2.573805 6.304091 6.667813 3.908639 5.031938 5.865326 4.470723 7.528794 2.169259 2.724221 3.435998 1.094263 3.932857 2.182095 3.429544 8.743014 5.121204 6.483917 4.050025 3.818136 4.341167 0.000000 2.920447 8.635976 10.171407 10.478227 11.055871 5.858225 8.797325 9.747929 7.072658 7.431218 9.482962 8.230231 9.437122 3.459762 4.684218 2.185403 3.932247 1.093491 3.455695 2.177891 12.138427 6.811922 10.367230 8.242843 4.763488 2.511600 5.026326 0.000000 2.916413 9.557315 10.845853 10.659447 10.566467 4.989135 8.730161 9.183667 6.381388 7.394522 8.391004 6.991707 9.857239 3.456405 4.702468 3.925779 2.181616 3.453418 1.093763 2.178824 11.273553 7.286175 8.975034 6.500456 5.625020 5.022593 2.533467 4.349554 0.000000 14.421698 6.044279 4.392300 4.386541 2.045175 7.523991 4.436497 3.319585 6.128822 5.720754 3.961324 5.360413 4.626624 9.859828 8.434690 10.874917 10.393241 12.228458 11.794854 12.623226 1.098808 6.592972 3.673475 6.060948 8.310139 10.700773 9.790900 13.041848 12.323702 0.000000 13.357463 6.145639 5.022691 4.573764 2.132383 6.517365 4.107352 2.781718 5.212488 5.138119 2.886941 4.226066 4.776831 8.938393 7.600107 10.097921 9.265696 11.381544 10.640749 11.601748 1.106419 6.125835 2.383799 4.761616 7.701982 10.095898 8.541241 12.283165 11.056817 1.805064 0.000000 13.328494 6.170720 4.622775 5.028405 2.131997 6.519194 4.115224 2.779986 5.208646 5.142005 2.883400 4.228658 4.799768 8.853577 7.481286 9.916925 9.311034 11.230389 10.691033 11.555642 1.106448 6.142626 2.378452 4.768766 7.456724 9.822678 8.683899 12.076191 11.185975 1.805197 1.813685 0.000000 0.7410816 0.0843243 0.0774771 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= 223 223 223 223 223 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 59813 LenC2= 9155 LenP2D= 29120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.93D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1466.12427444090 -1466.18917646407 -0.064902023173 -1466.38293450064 -0.193758036569 -1466.38661746428 -0.003682963646 -1466.43091834417 -0.044300879885 -1466.43337767530 -0.002459331129 -1466.43359021220 -0.000212536903 -1466.43362096105 -0.000030748853 -1466.43362660650 -0.000005645449 -1466.43383153828 -0.000204931782 -1466.43383502637 -0.000003488090 -1466.43383431838 0.000000707998 -1466.43383516800 -0.000000849626 -1466.43383517412 -0.000000006121 -1466.43383517450 -0.000000000380 -1466.43383517452 -0.000000000012 -1466.43383517455 -0.000000000036 -1466.43383517 17 1.461871375980e+03 -6.746223550365e+03 2.171345496113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10182734e-01 1.47595805e+00 1.88070929e-02 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 17 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.044460361 0.001040954 -0.006705153 0.019939403 -0.045438291 -0.058363205 0.031386485 -0.020970994 0.066661131 -0.061475598 0.006632008 0.004486853 -0.009546093 0.014696256 -0.002583035 -0.014947589 0.005888129 -0.000179964 0.006316851 0.003820507 -0.000724695 0.000250485 -0.006704346 0.002280796 0.017026297 0.008813212 -0.006865827 -0.000542248 -0.009311837 0.003141666 -0.006360952 0.003884697 0.000479877 0.006995727 0.001085385 -0.001854131 0.007713815 0.033105014 -0.007525137 -0.017818963 -0.005163532 0.006140779 0.019712454 -0.002328650 -0.002887302 -0.000621094 -0.004085161 0.003634853 -0.002674446 0.008028327 -0.009500633 0.002131357 -0.004606918 0.006582469 -0.004891132 0.005430941 -0.006446339 -0.019416331 -0.002036005 0.005228623 -0.009308894 -0.010260283 0.002845209 0.000813068 -0.001973277 -0.000423967 -0.002425834 0.003346389 -0.000415692 0.001665906 -0.001630613 -0.000265850 -0.005188522 -0.000261632 0.003916515 -0.002296617 -0.002129097 0.002881778 -0.001637513 -0.000933581 0.001431035 0.002374644 -0.000967104 0.001185477 0.001786733 0.000973737 -0.001813304 -0.002798845 0.007562019 -0.001370775 -0.000760080 0.006189534 -0.006396148 0.000137167 0.008304211 0.003424095 0.066661131 0.015206445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1466.47033082448 -1466.47039731611 -0.000066491630 -1466.47039704850 0.000000267605 -1466.47039761585 -0.000000567345 -1466.47039768695 -0.000000071103 -1466.47039770780 -0.000000020853 -1466.47039770811 -0.000000000302 -1466.47039770820 -0.000000000098 -1466.47039770813 0.000000000079 -1466.47039771 9 1.460504397283e+03 -6.694751140234e+03 2.146420660822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712464 -24.299994 -24.292996 -24.292891 -18.817771 -14.016219 -10.149661 -9.998381 -9.981470 -9.969083 -9.960858 -9.957685 -9.951911 -9.937574 -9.936598 -9.933984 -9.933576 -9.933127 -9.932476 -9.931973 -9.927335 -9.191476 -7.017189 -7.003640 -7.003082 -1.180197 -1.104729 -1.100297 -0.997512 -0.873833 -0.821836 -0.805067 -0.774653 -0.735552 -0.712969 -0.703164 -0.689907 -0.660874 -0.640619 -0.598510 -0.578267 -0.577981 -0.558536 -0.535154 -0.513142 -0.507526 -0.507460 -0.487528 -0.472584 -0.461129 -0.452666 -0.434243 -0.429791 -0.425310 -0.419009 -0.402139 -0.399454 -0.394326 -0.385269 -0.383379 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6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22402 0.97464 1.01033 1.08892 0.92843 1.78226 1.80286 1.80236 0.22885 0.22752 0.22756 0.66308 0.92239 0.91594 0.56966 0.97151 0.96246 1.13102 0.86125 1.02975 0.91107 1.29698 1.21112 1.40347 0.43883 0.38795 0.50292 1.13104 0.86123 1.03127 0.91388 1.32415 1.41621 1.16635 0.44714 0.49987 0.36710 1.13104 0.86123 1.03133 0.91389 1.26538 1.38633 1.25489 0.41377 0.48470 0.41547 1.13232 0.85936 0.94555 0.90084 1.00294 1.13899 1.29177 0.20057 0.31270 0.45985 1.15968 0.83036 0.87783 0.75731 0.94960 1.00978 0.97820 0.00277 0.22577 0.27970 1.17422 0.81396 0.74715 0.43349 0.92118 0.86478 0.86132 -0.12835 -0.09763 0.23164 1.17444 0.81385 0.77493 0.33639 0.77017 0.94674 0.81628 -0.01417 -0.03778 0.17300 1.17435 0.81408 0.76306 0.35832 0.85058 0.92439 0.81765 -0.04167 -0.11936 0.19273 1.17435 0.81394 0.74888 0.59264 0.91255 0.94750 0.76120 0.09947 0.17656 0.23016 1.17430 0.81412 0.74741 0.52018 0.92156 0.91421 0.80736 0.04182 0.11309 0.26639 1.17441 0.81397 0.75559 0.57897 0.92103 0.92822 0.75261 0.07444 0.16475 0.21342 1.17489 0.81369 0.81171 0.37136 0.73592 0.83575 0.70672 0.09735 0.10591 0.07912 1.17437 0.81394 0.75722 0.42818 0.90626 0.85133 0.84914 -0.13343 -0.05458 -0.04774 1.17444 0.81401 0.76983 0.54519 0.91511 0.82171 0.83735 0.03547 0.21425 0.24694 1.17440 0.81403 0.75464 0.55518 0.91681 0.84464 0.84381 0.07082 0.18414 0.20079 1.17440 0.81399 0.75610 0.56526 0.92449 0.84380 0.83546 0.08461 0.19191 0.17452 1.17437 0.81409 0.75277 0.52689 0.92442 0.85150 0.84327 0.04833 0.15350 0.12756 1.17438 0.81407 0.75366 0.52311 0.91626 0.84785 0.85273 -0.00857 0.15107 0.17969 1.17453 0.81397 0.75507 0.63497 0.75350 0.88793 0.88181 -0.03669 0.11783 0.11923 1.17435 0.81430 0.74966 0.69227 0.88995 0.78082 0.96405 0.18395 0.10457 0.17948 0.51061 0.21374 0.51431 0.23476 0.51162 0.22861 0.51423 0.26856 0.51378 0.25008 0.50966 0.21016 0.51113 0.22959 0.51101 0.23076 0.51164 0.23070 0.51100 0.26136 0.51110 0.26192 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl F F F O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.046641 -0.174348 -0.158240 -0.158014 -0.244875 -0.071008 0.178236 0.246164 0.265900 -0.457260 -0.320438 -0.377433 0.267573 0.455332 -0.374288 -0.359243 -0.364560 -0.216706 -0.204260 -0.102151 -0.533399 0.275654 0.250926 0.259770 0.217206 0.236141 0.280180 0.259280 0.258236 0.257651 0.227639 0.226974 0.00000 -2.94869547e-01 1.55673308e+00 -4.54719869e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7495 3.9568 -0.1156 4.0288 -132.5477 -120.8477 -128.3884 -25.1299 7.4797 -4.1082 -5.2864 6.4136 -1.1272 -25.1299 7.4797 -4.1082 -367.4942 39.1199 -70.4299 -70.3398 103.8568 -27.9959 -41.7758 2.4192 -27.6268 -30.8868 -14464.6965 -1349.2210 -508.8185 -522.0454 572.9934 -66.8306 176.9054 442.5452 183.4961 -2404.4691 -2417.9564 -307.7016 -30.6435 159.8939 6.1827 0 -1466.4703977 7.768E-9 3.788E-5 -3.9303097,4.7683242,-0.8380146,-18.6834465,5.5609598,-3.0543606 C01 [X(C15H11Cl1F3N1O1)] -0.2948695 1.5567331 -0.045472 @ -0.000003285 -0.000014252 0.000002205 -0.000110028 0.000115174 -0.000008461 -0.000040093 0.000011687 0.000057916 0.000046137 0.000039177 0.000073692 0.000015753 0.000009454 -0.000019318 -0.000000103 -0.000071010 0.000012405 0.000126565 -0.000009718 0.000010168 -0.000095559 0.000028724 -0.000002819 0.000032751 0.000076528 0.000000986 -0.000053603 -0.000039922 0.000012406 0.000002564 -0.000013485 0.000019020 0.000001398 0.000002551 -0.000011963 0.000071078 -0.000148221 -0.000117198 0.000008570 -0.000001786 -0.000003823 -0.000019029 0.000037580 -0.000029965 0.000017045 -0.000009917 -0.000004182 -0.000033669 -0.000009745 0.000015279 -0.000031353 -0.000011738 0.000008897 0.000033557 -0.000025292 0.000008285 0.000001083 0.000033258 -0.000034793 0.000015959 -0.000026828 0.000022865 0.000014005 0.000008844 -0.000001580 0.000007025 -0.000000143 -0.000010717 0.000010299 -0.000002369 0.000004447 -0.000015256 0.000002117 0.000007338 -0.000002947 0.000002723 -0.000001089 0.000004874 -0.000000493 -0.000005608 0.000003827 -0.000001522 -0.000006254 -0.000006152 -0.000001435 -0.000004066 0.000000288 0.000008148 0.000006958 0.000003189 0.000001894 0.000001573 -0.000004888 0.000010017 -0.000002604 302.6148095999998 AuxInfo=1/0/N:21,16,17,18,19,12,11,10,15,14,20,9,7,8,13,1,2,3,4,6,5/E:(2,3)(4,5)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2/rA:32ClFFFON2C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s7s9;s8;s9s11;s2s3s4s7;;s6s14;s14;s14;s16;s17;s1s18s19;s5;s10;s11;s12;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000292783 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H11ClF3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.6148095999998 0 1 AuxInfo=1/0/N:21,16,17,18,19,12,11,10,15,14,20,9,7,8,13,1,2,3,4,6,5/E:(2,3)(4,5)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2/rA:32ClFFFON2C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s7s9;s8;s9s11;s2s3s4s7;;s6s14;s14;s14;s16;s17;s1s18s19;s5;s10;s11;s12;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3842.inp" -scrdir="/scratch/" chk=000292783-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 000292783 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 35 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 2 0 0 0 0 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 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| 0.000161 0.000046 0.053045 0.014000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.140577e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1621.3556644823 240 560 240 80 80 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.6148095999998 AuxInfo=1/0/N:21,16,17,18,19,12,11,10,15,14,20,9,7,8,13,1,2,3,4,6,5/E:(2,3)(4,5)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2/rA:32ClFFFON2C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s7s9;s8;s9s11;s2s3s4s7;;s6s14;s14;s14;s16;s17;s1s18s19;s5;s10;s11;s12;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.711162 0.000000 12.209952 2.261943 0.000000 12.239186 2.262127 2.267767 0.000000 12.527816 4.204902 2.899440 2.901924 0.000000 6.899723 5.060612 5.960061 5.944261 5.658360 0.000000 10.430016 2.423830 2.442202 2.445217 2.392077 3.787281 0.000000 11.148363 3.753379 3.067608 3.063705 1.389575 4.270148 1.428314 0.000000 8.299822 4.157500 4.737602 4.731273 4.241630 1.417850 2.462984 2.854559 0.000000 9.025807 2.735782 3.521637 3.522809 3.689796 2.514232 1.406924 2.455916 1.423227 0.000000 10.573777 4.876932 4.400530 4.380233 2.485025 3.727106 2.455344 1.417573 2.463023 2.825623 0.000000 9.191557 5.026411 5.073294 5.046938 3.747391 2.421645 2.820259 2.445949 1.419544 2.440188 1.405671 0.000000 11.320985 1.422138 1.418045 1.417981 2.795286 5.033809 1.503756 2.540384 3.836069 2.519786 3.834535 4.323722 0.000000 4.634790 6.348550 7.650219 7.765404 7.928265 2.433185 5.815626 6.561740 3.751108 4.418272 6.134181 4.828899 6.775135 0.000000 6.105237 5.059152 6.221267 6.393774 6.483842 1.311943 4.361942 5.130200 2.388642 2.975440 4.813537 3.603366 5.361744 1.470578 0.000000 4.100602 6.770367 8.203734 8.474906 8.897034 3.706350 6.670385 7.575135 4.888330 5.290408 7.303832 6.068223 7.422630 1.421960 2.500339 0.000000 4.100851 7.437385 8.678808 8.602849 8.556648 2.905528 6.622286 7.168254 4.321310 5.263541 6.508774 5.120076 7.726036 1.424273 2.523761 2.452996 0.000000 2.791365 8.121573 9.609366 9.826753 10.263179 4.895055 8.051424 8.924406 6.173822 6.660019 8.572289 7.280135 8.810481 2.464535 3.801489 1.410589 2.838836 0.000000 2.792849 8.684774 10.016175 9.933767 9.963032 4.311049 8.006704 8.574777 5.727298 6.633765 7.896580 6.500715 9.064793 2.459732 3.811547 2.832136 1.406621 2.468748 0.000000 1.821321 8.963573 10.409724 10.464278 10.717082 5.109567 8.614143 9.340717 6.498355 7.211051 8.806015 7.438946 9.524072 2.813474 4.283921 2.422775 2.426760 1.408779 1.412796 0.000000 13.420344 5.672552 4.235693 4.221720 1.467887 6.528312 3.742279 2.454350 5.156983 4.909215 2.893833 4.298866 4.261346 8.895682 7.495223 9.961340 9.372138 11.292622 10.768491 11.632600 0.000000 8.621805 2.317944 3.735428 3.722502 4.548156 2.787989 2.156923 3.439150 2.189979 1.094092 3.919090 3.438704 2.702802 4.121423 2.782379 4.764542 5.147231 6.136097 6.435074 6.831528 5.862979 0.000000 11.295192 5.868526 5.143077 5.116321 2.766757 4.585464 3.451646 2.184807 3.446008 3.918504 1.092964 2.164087 4.721467 6.985566 5.737077 8.204946 7.222245 9.427620 8.575658 9.566490 2.578890 5.011928 0.000000 8.884946 6.083164 6.144750 6.107732 4.654617 2.597184 3.914321 3.442836 2.160885 3.423832 2.178123 1.094340 5.417584 4.828900 3.843840 6.155212 4.839745 7.238381 6.146299 7.209614 4.967060 4.334503 2.502513 0.000000 6.650255 4.365712 5.580111 5.986616 6.313443 2.126778 4.072631 5.044771 2.676309 2.751502 5.005136 4.001894 4.840439 2.192758 1.110960 2.663583 3.487647 4.072214 4.651769 4.858530 7.452808 2.290710 6.004013 4.465736 0.000000 4.961148 6.220503 7.669976 8.108085 8.699926 4.021480 6.419809 7.446266 4.976006 5.108752 7.360202 6.247633 6.994718 2.184594 2.712610 1.096827 3.448449 2.169845 3.928963 3.417359 9.852247 4.446249 8.320369 6.499503 2.402840 0.000000 4.974783 7.424718 8.520881 8.318296 8.046171 2.573805 6.304092 6.667812 3.908639 5.031938 5.865326 4.470723 7.528793 2.169259 2.724221 3.435998 1.094263 3.932858 2.182095 3.429545 8.743014 5.121204 6.483917 4.050025 3.818136 4.341168 0.000000 2.920447 8.635976 10.171407 10.478227 11.055871 5.858225 8.797325 9.747928 7.072658 7.431217 9.482961 8.230231 9.437122 3.459762 4.684217 2.185403 3.932247 1.093491 3.455695 2.177891 12.138427 6.811921 10.367230 8.242842 4.763487 2.511600 5.026326 0.000000 2.916413 9.557315 10.845853 10.659447 10.566467 4.989135 8.730161 9.183667 6.381387 7.394521 8.391003 6.991707 9.857239 3.456404 4.702467 3.925778 2.181616 3.453418 1.093764 2.178825 11.273552 7.286175 8.975034 6.500455 5.625019 5.022593 2.533466 4.349554 0.000000 14.421699 6.044279 4.392300 4.386541 2.045175 7.523991 4.436497 3.319586 6.128822 5.720755 3.961324 5.360414 4.626624 9.859828 8.434690 10.874917 10.393241 12.228458 11.794853 12.623227 1.098808 6.592972 3.673475 6.060948 8.310139 10.700773 9.790900 13.041847 12.323702 0.000000 13.357463 6.145638 5.022691 4.573764 2.132382 6.517365 4.107351 2.781717 5.212488 5.138119 2.886941 4.226066 4.776831 8.938393 7.600107 10.097921 9.265696 11.381544 10.640749 11.601748 1.106418 6.125835 2.383799 4.761616 7.701982 10.095898 8.541241 12.283165 11.056817 1.805064 0.000000 13.328493 6.170719 4.622775 5.028405 2.131996 6.519194 4.115223 2.779986 5.208645 5.142005 2.883400 4.228658 4.799767 8.853577 7.481285 9.916925 9.311033 11.230389 10.691033 11.555642 1.106448 6.142626 2.378451 4.768766 7.456724 9.822678 8.683898 12.076190 11.185974 1.805198 1.813685 0.000000 C15H11ClF3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.6148095999998 AuxInfo=1/0/N:21,16,17,18,19,12,11,10,15,14,20,9,7,8,13,1,2,3,4,6,5/E:(2,3)(4,5)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.2/rA:32ClFFFON2C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s5s7;s6;s7s9;s8;s9s11;s2s3s4s7;;s6s14;s14;s14;s16;s17;s1s18s19;s5;s10;s11;s12;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7410815 0.0843243 0.0774771 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= 11628 NPrTT= 59813 LenC2= 9155 LenP2D= 29120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.93D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1466.16794360108 -1466.19708634362 -0.029142742540 -1466.41868048063 -0.221594137001 -1466.43156048904 -0.012880008419 -1466.46659492260 -0.035034433558 -1466.47006519682 -0.003470274216 -1466.47029043189 -0.000225235069 -1466.47032075858 -0.000030326697 -1466.47032930366 -0.000008545074 -1466.47035903167 -0.000029728013 -1466.47036183942 -0.000002807745 -1466.47036077711 0.000001062301 -1466.47036211399 -0.000001336873 -1466.47036212839 -0.000000014402 -1466.47036212920 -0.000000000815 -1466.47036212926 -0.000000000058 -1466.47036212925 0.000000000014 -1466.47036213 17 1.460504458371e+03 -6.694751403769e+03 2.146420918786e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.29D-14 1.01D-09 XBig12= 1.37D+03 2.98D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.29D-14 1.01D-09 XBig12= 2.52D+02 4.31D+00. 96 vectors produced by pass 2 Test12= 1.29D-14 1.01D-09 XBig12= 1.20D+00 1.99D-01. 96 vectors produced by pass 3 Test12= 1.29D-14 1.01D-09 XBig12= 1.41D-03 4.72D-03. 86 vectors produced by pass 4 Test12= 1.29D-14 1.01D-09 XBig12= 2.62D-07 3.77D-05. 21 vectors produced by pass 5 Test12= 1.29D-14 1.01D-09 XBig12= 3.11D-11 4.74D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.01D-09 XBig12= 6.69D-15 9.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 494 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 430.514 33.087 171.233 4.193 -14.291 90.318 757.245 67.577 357.596 3.891 -42.901 151.227 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2651S Mon Apr 9 19:46:58 2018 -100.71246 -24.29999 -24.29299 -24.29288 -18.81777 -14.01622 -10.14966 -9.99838 -9.98147 -9.96908 -9.96086 -9.95768 -9.95190 -9.93757 -9.93660 -9.93399 -9.93358 -9.93312 -9.93248 -9.93197 -9.92734 -9.19148 -7.01719 -7.00364 -7.00308 -1.18019 -1.10472 -1.10029 -0.99751 -0.87383 -0.82184 -0.80506 -0.77465 -0.73555 -0.71297 -0.70316 -0.68991 -0.66087 -0.64062 -0.59851 -0.57827 -0.57798 -0.55853 -0.53515 -0.51314 -0.50752 -0.50746 -0.48753 -0.47258 -0.46113 -0.45266 -0.43424 -0.42979 -0.42531 -0.41901 -0.40214 -0.39945 -0.39432 -0.38527 -0.38338 -0.37768 -0.37505 -0.36748 -0.35300 -0.35104 -0.35056 -0.34370 -0.33992 -0.33474 -0.33258 -0.32891 -0.30888 -0.29970 -0.28093 -0.27742 -0.25966 -0.25176 -0.24264 -0.22555 -0.20087 -0.10816 -0.07775 -0.06114 -0.04395 -0.02234 -0.00911 0.01702 0.03707 0.05101 0.05392 0.07597 0.08404 0.08681 0.09059 0.09780 0.12008 0.12642 0.12939 0.13668 0.13875 0.14498 0.15389 0.15534 0.16295 0.16621 0.18336 0.18773 0.20480 0.20779 0.21411 0.21582 0.23177 0.24123 0.25305 0.25967 0.26642 0.27417 0.27890 0.28409 0.28887 0.29329 0.29956 0.30566 0.31213 0.31383 0.31806 0.33612 0.33715 0.34306 0.34519 0.34874 0.35838 0.36203 0.37302 0.37493 0.37834 0.38767 0.38808 0.39011 0.39417 0.40425 0.40914 0.41089 0.41911 0.42633 0.43366 0.44171 0.44660 0.47571 0.48747 0.49932 0.49981 0.50605 0.52492 0.54353 0.56306 0.58846 0.59566 0.60955 0.61662 0.61873 0.63084 0.64139 0.66006 0.67606 0.68039 0.68370 0.71450 0.71578 0.73426 0.75308 0.75943 0.76366 0.78889 0.80343 0.82633 0.85292 0.85876 0.88168 0.90381 0.91840 0.93309 0.93398 0.94363 0.96021 0.96593 0.97563 0.98446 1.01219 1.02028 1.03001 1.03284 1.05108 1.06584 1.08109 1.09338 1.10384 1.10934 1.12453 1.15000 1.15767 1.19527 1.20032 1.21893 1.24646 1.27773 1.33474 1.34886 1.43105 1.43373 1.50509 1.77970 1.79096 1.88919 2.23110 5.86537 5.89718 5.90021 8.79793 22.21383 22.29414 22.41122 22.47740 22.49591 22.54078 22.55000 22.56572 22.57128 22.64053 22.65928 22.68228 22.69253 22.75424 22.76493 31.54756 41.53930 52.91227 52.94902 53.07816 217.69952 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl F F F O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.046645 -0.174361 -0.158245 -0.158038 -0.244908 -0.071039 0.178203 0.246168 0.265976 -0.457099 -0.320357 -0.377484 0.267588 0.455288 -0.374301 -0.359188 -0.364581 -0.216755 -0.204178 -0.102167 -0.533361 0.275604 0.250872 0.259770 0.217156 0.236124 0.280200 0.259304 0.258219 0.257640 0.227621 0.226974 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl F F F O N C C C C C C C C C C C C C C C -0.046645 -0.174361 -0.158245 -0.158038 -0.244908 -0.071039 0.178203 0.246168 0.265976 -0.181495 -0.069485 -0.117713 0.267588 0.455288 -0.157145 -0.123064 -0.084381 0.042549 0.054041 -0.102167 0.178874 0.00000 -2.74151927e-01 -1.49977858e+00 -4.33676590e-01 4.30513912e+02 3.30867031e+01 1.71233095e+02 4.19299357e+00 -1.42911714e+01 9.03179975e+01 -6.3258 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