Gaussian 09 GINC-KIMIK2131 CBGUSER 000097718 EM64L-G09RevD.01 21-Jun-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 311.0786999999998 0 1 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,8,9,20,21,10,11,7,1,2,6,5,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:31ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s7;s3s6s7;s4s5s6;s8;s9;s8;s9;s12;s13;s14;s15;s1s16s18;s2s17s19;s5;s6;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15376.inp" -scrdir="/scratch/" chk=000097718.chk nprocshared=8 mem=31GB #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 000097718 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 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 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 5 6 6 6 7 7 7 8 8 9 9 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 10 11 7 11 22 10 11 23 8 9 10 12 14 13 15 16 24 17 25 18 26 19 27 20 28 21 29 20 30 21 31 1.721 1.7209 1.2253 1.2232 1.4632 1.3923 1.0159 1.3732 1.3719 1.0135 1.5334 1.5318 1.5471 1.3948 1.3949 1.3976 1.3978 1.3948 1.0865 1.3949 1.0869 1.3949 1.0853 1.3949 1.0838 1.3949 1.087 1.395 1.0871 1.395 1.087 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 7 7 11 10 10 11 5 5 5 8 8 9 7 7 12 7 7 13 3 3 6 4 4 5 8 8 16 9 9 17 8 8 18 9 9 19 12 12 20 13 13 21 14 14 20 15 15 21 1 1 16 2 2 17 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 22 22 11 23 23 8 9 10 9 10 10 12 14 14 13 15 15 6 7 7 5 6 6 16 24 24 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 20 30 30 21 31 31 16 18 18 17 19 19 114.1398 123.4716 122.38 111.4006 124.2796 124.3137 113.3993 108.051 98.1734 113.1809 108.6559 114.5402 119.999 119.9974 120.0036 120.1991 120.1949 119.606 125.239 125.2652 109.4932 126.3528 126.8657 106.7814 119.9939 121.175 118.8302 120.1925 120.862 118.9454 120.0021 122.4718 117.5261 120.203 122.842 116.9517 120.0122 119.1949 120.7928 120.0065 119.1936 120.7998 119.9953 119.2289 120.7758 119.9934 119.2427 120.7638 120.0099 119.9973 119.9928 120.0011 120.0003 119.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 22 22 22 7 7 22 22 11 11 23 23 10 10 23 23 5 5 9 9 10 10 5 5 8 8 10 10 5 5 8 8 9 9 7 7 14 14 7 7 12 12 7 7 15 15 7 7 13 13 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 31 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 11 11 11 11 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 8 9 10 8 9 10 4 6 4 6 3 7 3 7 4 5 4 5 12 14 12 14 12 14 13 15 13 15 13 15 3 6 3 6 3 6 16 24 16 24 18 26 18 26 17 25 17 25 19 27 19 27 20 28 20 28 21 29 21 29 20 30 20 30 21 31 21 31 1 18 1 18 2 19 2 19 1 16 1 16 2 17 2 17 115.3034 -118.3877 0.8296 -65.7385 60.5704 179.7877 179.8016 -0.3286 0.8307 -179.2995 -178.4489 0.9888 0.6836 -179.8786 179.4311 -0.4378 0.2989 -179.57 -176.4591 3.6021 59.997 -119.9418 -68.4241 111.6371 -66.4397 113.6152 59.9969 -119.9482 -174.6904 5.3645 178.3809 -1.0567 60.2197 -119.2179 -67.4329 113.1296 -179.9355 -0.2892 0.0033 179.6496 179.9436 -0.001 0.0048 -179.9398 -179.9415 0.17 0.004 -179.8846 179.945 -0.7393 -0.0004 179.3153 -0.0155 179.9108 -179.67 0.2562 -0.0089 -179.9813 179.8818 -0.0906 -0.0007 -179.9846 179.9465 -0.0373 0.0018 179.862 -179.3532 0.5071 179.9913 0.0195 0.0662 -179.9056 179.9883 0.0102 -0.0397 179.9822 -179.9832 -0.0114 0.0004 179.9721 -179.9848 -0.0067 0.1571 -179.8648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60500 LenC2= 10270 LenP2D= 33245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.52D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00372 0.00516 0.00834 0.01408 0.01746 0.01789 0.01985 0.02043 0.02130 0.02141 0.02149 0.02152 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02159 0.02174 0.02186 0.02219 0.02271 0.02601 0.04193 0.05671 0.07782 0.09472 0.13776 0.14962 0.15653 0.15891 0.15980 0.15985 0.16003 0.16007 0.16012 0.16021 0.16083 0.19014 0.20346 0.21979 0.22013 0.22959 0.23317 0.23877 0.24308 0.24502 0.24996 0.24998 0.25081 0.25352 0.27422 0.28201 0.28778 0.29713 0.30429 0.33465 0.34738 0.35151 0.35158 0.35161 0.35182 0.35222 0.35379 0.35433 0.35751 0.42242 0.42275 0.42440 0.42664 0.44608 0.44987 0.45496 0.45690 0.46025 0.46358 0.46404 0.46454 0.46492 0.46541 0.46772 0.48781 0.50588 0.92049 0.93802 RFO step: Lambda=-6.70971193D-08. 1 2 0.00085196 0.00000030 0.00000026 0.00000019 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 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.44390 3.44103 2.36351 2.36467 2.80069 2.62421 1.92559 2.63290 2.70883 1.92860 2.91726 2.91474 2.97761 2.68092 2.67220 2.68000 2.67674 2.66405 2.06840 2.66662 2.07052 2.67168 2.06827 2.66762 2.06863 2.66362 2.06652 2.66109 2.06660 2.65818 2.06668 2.65992 2.06652 1.99719 2.15121 2.11676 1.98379 2.17163 2.12758 1.96634 1.92724 1.75763 1.96927 1.87292 1.95944 2.07789 2.12235 2.08190 2.08178 2.12356 2.07499 2.21991 2.21256 1.85065 2.25031 2.19950 1.83337 2.10586 2.09215 2.08509 2.11155 2.09486 2.07667 2.10652 2.09357 2.08306 2.10918 2.10394 2.06994 2.07390 2.10695 2.10234 2.07212 2.10833 2.10273 2.07297 2.10673 2.10347 2.07500 2.10680 2.10138 2.07888 2.07923 2.12507 2.07977 2.07991 2.12349 1.97733 -2.08635 -0.01273 -1.36523 0.85427 2.92789 3.11322 -0.02352 0.16822 -2.96853 3.08836 -0.06510 -0.03264 3.09708 -3.07987 0.05706 0.04172 -3.10454 3.08919 -0.10191 0.89220 -2.29891 -1.27523 1.81684 -1.49316 1.56631 0.72472 -2.49900 2.84383 -0.37989 -3.10839 0.04502 1.11510 -2.01468 -1.05830 2.09510 3.10709 -0.02027 0.01385 -3.11351 -3.11078 0.02215 -0.01881 3.11411 3.05385 -0.10381 -0.00791 3.11761 -3.05814 0.10117 0.00163 -3.12224 0.00016 -3.13823 3.12758 -0.01081 0.00618 -3.14077 -3.11951 0.01672 0.00961 -3.13722 -3.12336 0.01299 0.00617 -3.13261 3.13038 -0.00840 3.13518 -0.00966 -0.00960 3.12874 3.13710 0.00192 0.00085 -3.13433 -3.14002 0.00482 0.00681 -3.13154 3.13998 -0.00803 -0.00441 3.13077 -0.00005 -0.00005 -0.00005 -0.00005 0.00005 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00005 -0.00008 0.00004 0.00002 -0.00001 -0.00006 0.00001 0.00000 -0.00005 -0.00007 0.00007 -0.00008 0.00004 -0.00002 -0.00002 0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00015 0.00003 0.00003 -0.00006 -0.00005 -0.00015 -0.00001 0.00010 -0.00003 0.00014 0.00008 -0.00014 0.00005 -0.00018 0.00015 0.00003 0.00009 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0.00003 0.00000 0.00013 -0.00012 0.00000 0.00012 -0.00012 0.00004 -0.00006 0.00002 0.00005 -0.00006 0.00001 0.00003 -0.00005 0.00002 0.00002 -0.00007 0.00006 0.00002 0.00003 -0.00005 0.00003 0.00003 -0.00006 -0.00103 -0.00068 -0.00071 0.00129 0.00164 0.00161 0.00065 0.00063 -0.00160 -0.00162 -0.00025 -0.00018 -0.00019 -0.00012 -0.00027 -0.00025 -0.00033 -0.00031 -0.00014 -0.00040 -0.00020 -0.00046 -0.00033 -0.00059 -0.00065 -0.00090 -0.00042 -0.00067 -0.00048 -0.00073 0.00057 0.00050 0.00059 0.00052 0.00031 0.00024 -0.00035 -0.00044 -0.00009 -0.00018 0.00042 0.00060 0.00015 0.00033 -0.00029 -0.00019 -0.00004 0.00006 0.00036 0.00051 0.00012 0.00026 -0.00010 -0.00007 0.00000 0.00003 -0.00005 -0.00011 -0.00015 -0.00021 -0.00002 -0.00012 -0.00020 -0.00030 -0.00009 -0.00012 -0.00024 -0.00026 0.00041 0.00023 0.00038 0.00020 0.00015 0.00008 0.00020 0.00013 -0.00035 -0.00017 -0.00025 -0.00008 -0.00007 0.00000 -0.00005 0.00002 3.44376 3.44090 2.36342 2.36457 2.80083 2.62423 1.92556 2.63283 2.70881 1.92861 2.91723 2.91464 2.97777 2.68083 2.67228 2.67997 2.67673 2.66414 2.06839 2.66667 2.07050 2.67166 2.06825 2.66765 2.06861 2.66358 2.06652 2.66106 2.06661 2.65823 2.06668 2.65996 2.06651 1.99720 2.15132 2.11706 1.98386 2.17166 2.12748 1.96645 1.92701 1.75756 1.96961 1.87264 1.95953 2.07793 2.12230 2.08190 2.08186 2.12346 2.07499 2.22005 2.21243 1.85064 2.25030 2.19951 1.83336 2.10586 2.09223 2.08501 2.11153 2.09484 2.07671 2.10652 2.09369 2.08294 2.10918 2.10405 2.06982 2.07393 2.10689 2.10236 2.07217 2.10827 2.10274 2.07300 2.10668 2.10349 2.07502 2.10673 2.10143 2.07890 2.07926 2.12501 2.07979 2.07994 2.12344 1.97630 -2.08703 -0.01344 -1.36394 0.85591 2.92950 3.11387 -0.02290 0.16662 -2.97015 3.08811 -0.06529 -0.03283 3.09696 -3.08014 0.05681 0.04138 -3.10485 3.08906 -0.10232 0.89200 -2.29937 -1.27556 1.81625 -1.49381 1.56541 0.72430 -2.49967 2.84335 -0.38062 -3.10781 0.04552 1.11569 -2.01416 -1.05799 2.09534 3.10674 -0.02072 0.01376 -3.11370 -3.11036 0.02274 -0.01866 3.11445 3.05357 -0.10400 -0.00795 3.11767 -3.05778 0.10168 0.00175 -3.12198 0.00006 -3.13830 3.12757 -0.01079 0.00612 -3.14088 -3.11966 0.01652 0.00959 -3.13734 -3.12356 0.01269 0.00608 -3.13274 3.13015 -0.00867 3.13559 -0.00943 -0.00923 3.12894 3.13725 0.00200 0.00105 -3.13420 -3.14037 0.00465 0.00655 -3.13162 3.13990 -0.00803 -0.00446 3.13079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000014 0.003729 0.000852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.246107e-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 5 6 6 6 7 7 7 8 8 9 9 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 10 11 7 11 22 10 11 23 8 9 10 12 14 13 15 16 24 17 25 18 26 19 27 20 28 21 29 20 30 21 31 1.8224 1.8209 1.2507 1.2513 1.4821 1.3887 1.019 1.3933 1.4334 1.0206 1.5437 1.5424 1.5757 1.4187 1.4141 1.4182 1.4165 1.4098 1.0946 1.4111 1.0957 1.4138 1.0945 1.4116 1.0947 1.4095 1.0936 1.4082 1.0936 1.4066 1.0936 1.4076 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 7 7 11 10 10 11 5 5 5 8 8 9 7 7 12 7 7 13 3 3 6 4 4 5 8 8 16 9 9 17 8 8 18 9 9 19 12 12 20 13 13 21 14 14 20 15 15 21 1 1 16 2 2 17 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 22 22 11 23 23 8 9 10 9 10 10 12 14 14 13 15 15 6 7 7 5 6 6 16 24 24 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 20 30 30 21 31 31 16 18 18 17 19 19 114.4303 123.255 121.2816 113.663 124.425 121.9012 112.6631 110.4225 100.705 112.831 107.3104 112.2676 119.0544 121.6015 119.2842 119.2769 121.6709 118.8883 127.1915 126.7705 106.0342 128.9331 126.0221 105.0442 120.6568 119.8716 119.4666 120.9826 120.0265 118.9846 120.6949 119.9525 119.3508 120.847 120.5467 118.5987 118.8254 120.7193 120.4551 118.7237 120.7983 120.4773 118.7725 120.7068 120.52 118.8888 120.7109 120.4002 119.1113 119.1311 121.7573 119.1618 119.1701 121.667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 22 22 22 7 7 22 22 11 11 23 23 10 10 23 23 5 5 9 9 10 10 5 5 8 8 10 10 5 5 8 8 9 9 7 7 14 14 7 7 12 12 7 7 15 15 7 7 13 13 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 11 11 11 11 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 8 9 10 8 9 10 4 6 4 6 3 7 3 7 4 5 4 5 12 14 12 14 12 14 13 15 13 15 13 15 3 6 3 6 3 6 16 24 16 24 18 26 18 26 17 25 17 25 19 27 19 27 20 28 20 28 21 29 21 29 20 30 20 30 21 31 21 31 1 18 1 18 2 19 2 19 1 16 1 16 2 17 2 113.2926 -119.5392 -0.7296 -78.2219 48.9462 167.7558 178.3746 -1.3478 9.6382 -170.0843 176.9503 -3.7302 -1.87 177.4495 -176.4636 3.2694 2.3901 -177.8769 176.9978 -5.8392 51.1191 -131.7179 -73.0656 104.0975 -85.5516 89.7427 41.5235 -143.1822 162.9393 -21.7664 -178.0974 2.5793 63.8905 -115.4327 -60.6363 120.0404 178.0231 -1.1614 0.7934 -178.3912 -178.2344 1.269 -1.0777 178.4256 174.9728 -5.9479 -0.4534 178.6259 -175.2185 5.7968 0.0935 -178.8912 0.0091 -179.8075 179.1969 -0.6196 0.3539 -179.9531 -178.7349 0.9581 0.5508 -179.7495 -178.9555 0.7442 0.3535 -179.4856 179.3576 -0.4814 179.6327 -0.5535 -0.5502 179.2636 179.7427 0.1099 0.0486 -179.5841 -179.9098 0.2764 0.3899 -179.4239 179.9075 -0.4598 -0.2529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.0786999999998 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,8,9,20,21,10,11,7,1,2,6,5,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:31ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s7;s3s6s7;s4s5s6;s8;s9;s8;s9;s12;s13;s14;s15;s1s16s18;s2s17s19;s5;s6;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.090244 0.000000 6.757190 7.053868 0.000000 8.490467 8.354117 4.573348 0.000000 6.760063 6.649450 3.472703 2.335313 0.000000 7.565600 7.612858 2.308406 2.322031 2.218839 0.000000 6.044222 6.048051 2.466536 3.572072 1.463224 2.386856 0.000000 4.510806 6.798683 3.033664 4.570689 2.504900 3.442646 1.533416 0.000000 6.793935 4.516281 3.198250 4.503274 2.424119 3.465838 1.531770 2.558684 0.000000 6.702275 6.837022 1.225296 3.448203 2.275565 1.373214 1.547094 2.502522 2.590042 0.000000 7.620433 7.543643 3.442214 1.223240 1.392255 1.371853 2.397013 3.478658 3.432335 2.267703 0.000000 4.000229 6.848314 3.105940 5.823467 3.795673 4.323825 2.536824 1.394776 3.125844 3.120058 4.670415 0.000000 6.847352 4.000144 4.548009 5.195791 3.045855 4.642624 2.540299 3.130413 1.397563 3.886358 4.286070 3.708854 0.000000 4.000121 7.767544 4.199047 4.615102 2.816302 4.079404 2.536951 1.394950 3.629157 3.513341 3.768679 2.416017 3.861462 0.000000 7.766256 3.999959 3.104152 5.151029 3.459501 3.785448 2.540468 3.633677 1.397823 2.886819 4.098356 3.860425 2.416055 4.865361 0.000000 2.703485 7.854190 4.303397 6.880594 4.919001 5.507168 3.821510 2.415806 4.429253 4.391771 5.798830 1.394842 4.777278 2.789620 5.202858 0.000000 7.853903 2.703331 5.522682 6.316280 4.327308 5.775033 3.825342 4.434052 2.420717 5.007637 5.469447 4.778115 1.394935 5.204357 2.789672 5.781312 0.000000 2.703434 8.667542 5.148265 5.893175 4.209744 5.317452 3.821715 2.416079 4.797866 4.679416 5.100704 2.789893 4.896883 1.394869 5.986644 2.416008 6.138462 0.000000 8.666807 2.703289 4.410425 6.279503 4.627839 5.111437 3.825531 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 0.74381 1.22405 0.97434 1.00992 1.08819 0.92251 1.78894 1.79675 1.80329 0.22798 0.22761 0.22703 0.75305 0.84944 0.93316 0.64871 0.82328 0.95193 0.74381 1.22405 0.97435 1.00991 1.08832 0.92283 1.78898 1.79662 1.80337 0.22797 0.22766 0.22697 0.75348 0.84739 0.93483 0.64959 0.82264 0.94961 1.13246 0.85919 0.97168 0.85390 1.01611 1.30233 1.08244 0.35199 0.41996 0.20683 1.13246 0.85925 0.97359 0.82673 1.05827 1.12970 1.21983 0.37532 0.27733 0.35759 1.15908 0.83117 0.81140 0.74850 1.21972 0.94148 0.97625 0.48566 0.10087 0.18585 1.15907 0.83108 0.83463 0.67924 1.16126 1.00398 1.00305 0.46008 0.11857 0.09955 1.17429 0.81365 0.72371 0.68801 0.91436 0.86910 0.81328 0.09860 0.00523 0.02280 1.17433 0.81383 0.75185 0.39117 0.86473 0.85242 0.89703 -0.11025 -0.02925 -0.10958 1.17434 0.81384 0.75339 0.37520 0.86553 0.83849 0.90492 -0.10502 -0.00167 -0.19117 1.17446 0.81389 0.79051 0.23883 0.74286 0.86937 0.90510 0.15431 0.09234 0.09787 1.17437 0.81436 0.79137 0.08742 0.79582 0.88561 0.86564 0.14459 0.12429 0.17611 1.17434 0.81396 0.75375 0.54740 0.90527 0.83929 0.89295 0.13603 0.10991 0.18692 1.17432 0.81398 0.75071 0.54379 0.90232 0.83549 0.90354 0.15533 0.14975 0.18533 1.17433 0.81400 0.75070 0.54356 0.88617 0.86114 0.89312 0.08017 0.20369 0.21418 1.17433 0.81397 0.75244 0.56261 0.88452 0.84624 0.91022 0.06357 0.20180 0.19400 1.17434 0.81403 0.75283 0.51385 0.88407 0.86644 0.88435 0.00316 0.19254 0.11260 1.17434 0.81403 0.75237 0.51338 0.88198 0.85275 0.90029 0.00315 0.19187 0.11612 1.17434 0.81403 0.75192 0.51035 0.90661 0.84224 0.88651 0.13605 0.06113 0.11195 1.17434 0.81402 0.75215 0.51622 0.90795 0.83199 0.89431 0.13871 0.08828 0.08696 1.17437 0.81397 0.75319 0.62533 0.82086 0.85147 0.92969 0.01002 0.11064 0.10160 1.17436 0.81397 0.75278 0.62602 0.82149 0.84238 0.93902 0.00746 0.12668 0.08653 0.48948 0.17103 0.48163 0.15562 0.51497 0.21348 0.51952 0.23538 0.51861 0.22731 0.51781 0.21543 0.51519 0.22743 0.51535 0.22771 0.51585 0.22700 0.51545 0.22613 0.2426 -1.0124 -0.6299 1.2168 -142.4473 -145.9003 -130.5857 -0.8438 5.4022 8.6446 -2.8028 -6.2559 9.0587 -0.8438 5.4022 8.6446 2.3043 71.7300 -19.8650 -4.5624 67.9736 8.3145 3.4216 14.8529 64.3468 14.8307 -7072.1219 -3415.1204 -914.8678 -7.0896 118.2384 -9.9711 248.3853 25.5140 -31.2394 -1734.4735 -1206.9599 -685.1094 -15.6242 -29.3034 -3.3965 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 0 311.0786999999998 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,8,9,20,21,10,11,7,1,2,6,5,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:31ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s7;s3s6s7;s4s5s6;s8;s9;s8;s9;s12;s13;s14;s15;s1s16s18;s2s17s19;s5;s6;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.389441 0.000000 6.861645 7.161923 0.000000 8.635183 8.510729 4.711986 0.000000 6.908740 6.766889 3.577592 2.382899 0.000000 7.578271 7.784298 2.369009 2.393818 2.239769 0.000000 6.178182 6.177965 2.531101 3.628633 1.482063 2.374181 0.000000 4.635184 6.952197 3.102470 4.613804 2.518490 3.393532 1.543746 0.000000 6.930558 4.638917 3.178068 4.608979 2.484125 3.495886 1.542413 2.570991 0.000000 6.781065 6.972417 1.250716 3.560320 2.355176 1.393269 1.575683 2.512663 2.589151 0.000000 7.719280 7.685602 3.571082 1.251329 1.388673 1.433450 2.413986 3.475814 3.495992 2.366250 0.000000 4.104783 6.914287 3.210223 5.918026 3.828448 4.342464 2.554017 1.418684 3.059619 3.164262 4.724680 0.000000 6.730228 4.103383 4.442537 5.553152 3.282137 4.774385 2.555342 2.992679 1.418196 3.889928 4.534702 3.306167 0.000000 4.106344 8.049677 4.218350 4.620614 2.863432 3.956529 2.582733 1.414066 3.750063 3.489732 3.722422 2.444339 3.958420 0.000000 8.165050 4.104751 3.252982 4.991702 3.350467 3.744247 2.584495 3.814150 1.416469 2.937228 3.973423 4.128345 2.441026 5.054098 0.000000 2.794187 7.962870 4.376631 6.982213 4.975576 5.505455 3.859918 2.457572 4.409631 4.421996 5.855011 1.409757 4.413247 2.829317 5.510676 0.000000 7.808160 2.792433 5.461009 6.626528 4.507127 5.919795 3.862642 4.374574 2.462298 5.041371 5.685175 4.486074 1.411116 5.344954 2.829088 5.507863 0.000000 2.792100 8.972218 5.171479 5.919990 4.276273 5.210103 3.882443 2.457525 4.918843 4.666977 5.080263 2.829873 4.923783 1.413791 6.241299 2.460184 6.230983 0.000000 9.079578 2.792037 4.535861 6.163581 4.559371 5.119753 3.881500 4.975129 2.459604 4.342031 5.247435 5.122823 2.825578 6.205402 1.411645 6.423096 2.458740 7.322733 0.000000 1.822433 8.912558 5.215791 6.962416 5.131485 5.850373 4.355809 2.812767 5.160751 5.024116 5.980721 2.426994 5.090295 2.427329 6.407796 1.409526 6.279862 1.406648 7.392884 0.000000 8.904749 1.820915 5.477223 6.870325 5.010288 6.039616 4.357475 5.179188 2.818003 5.199564 5.961956 5.252450 2.425740 6.304591 2.427726 6.404937 1.408191 7.298264 1.407567 7.319645 0.000000 7.172006 6.619506 4.534071 2.710486 1.018980 3.208294 2.211585 3.034235 2.801621 3.338727 2.106235 4.350990 3.204787 3.154756 3.735670 5.412938 4.322334 4.503673 4.735054 5.451429 4.955814 0.000000 8.227067 8.556690 2.730798 2.712873 3.211763 1.020571 3.366812 4.290905 4.427651 2.142540 2.154656 5.135246 5.750492 4.788621 4.487870 6.232162 6.850390 5.954061 5.823629 6.568798 6.858852 4.140363 0.000000 4.962927 6.295457 2.860135 6.268401 4.191753 4.460421 2.743008 2.181169 2.823269 3.117364 5.025421 1.094552 3.189440 3.437162 3.593048 2.168770 4.161822 3.924318 4.475753 3.419301 4.698848 4.770608 5.202951 0.000000 5.924162 4.958005 4.870914 5.708892 3.363364 5.088813 2.752035 2.673571 2.183324 4.248353 4.725096 3.040103 1.095674 3.341055 3.437575 3.904552 2.165681 4.143221 3.921058 4.360367 3.415899 3.162038 6.097984 3.251629 0.000000 4.963120 8.358397 4.638325 3.875675 2.472705 3.772251 2.793714 2.177824 4.043448 3.686504 3.199034 3.438383 4.314090 1.094481 5.296132 3.923664 5.687577 2.171082 6.470158 3.418372 6.612093 2.611689 4.581192 4.344862 3.741257 0.000000 8.564289 4.953141 2.734288 4.700005 3.488215 3.212076 2.809393 4.146390 2.186506 2.552801 3.724002 4.496789 3.440378 5.372203 1.094670 5.896229 3.923556 6.595987 2.161114 6.792677 3.413646 4.074722 3.770013 3.939814 4.353576 5.559830 0.000000 2.923531 8.207614 4.898358 7.978515 5.957389 6.346859 4.734480 3.451578 5.089203 5.169408 6.818673 2.181360 5.033921 3.922816 6.052042 1.093557 5.953849 3.447673 6.837432 2.178344 6.779674 6.412970 7.020216 2.506863 4.604363 5.017100 6.436665 0.000000 7.946608 2.922802 6.447967 7.457683 5.308031 6.892912 4.736903 5.025634 3.455575 6.019413 6.562369 5.064571 2.183457 5.840219 3.922660 5.888128 1.093597 6.569459 3.446944 6.571063 2.177411 4.986139 7.850136 4.831236 2.502115 6.196028 5.017068 6.271253 0.000000 2.922389 9.875252 6.115658 6.279262 4.903524 5.889399 4.765684 3.450727 5.854313 5.536346 5.613735 3.923482 5.808469 2.184938 7.195453 3.448658 7.100286 1.093641 8.280618 2.176510 8.219318 5.017484 6.579765 5.017893 4.957021 2.508786 7.540279 4.346783 7.368127 0.000000 10.053954 2.920977 5.022819 6.721802 5.387867 5.649540 4.764741 5.931454 3.452556 4.963974 5.884590 6.037784 3.919076 7.188849 2.182971 7.345445 3.446458 8.325364 1.093553 8.370578 2.175990 5.611454 6.216257 5.302889 5.014477 7.431041 2.494218 7.699516 4.345250 9.294124 0.000000 0.3196093 0.1560351 0.1183698 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= 230 230 230 230 230 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60500 LenC2= 10215 LenP2D= 32993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.03D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 230 230 230 230 231 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1756.00937385542 -1755.84837622015 0.160997635278 -1756.29484240342 -0.446466183277 -1756.34416837385 -0.049325970428 -1756.43040429257 -0.086235918714 -1756.44249530948 -0.012091016918 -1756.44344887939 -0.000953569909 -1756.44350168936 -0.000052809971 -1756.44351981791 -0.000018128543 -1756.44390614185 -0.000386323941 -1756.44390663664 -0.000000494790 -1756.44390673205 -0.000000095408 -1756.44390767218 -0.000000940132 -1756.44390771442 -0.000000042241 -1756.44390771671 -0.000000002292 -1756.44390771728 -0.000000000568 -1756.44390771729 -0.000000000006 -1756.44390771728 0.000000000008 -1756.44390772 18 1.751271695891e+03 -7.763720884225e+03 2.441999796718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255863. IVT= 203604 IEndB= 203604 NGot= 4160749568 MDV= 3699028194 LenX= 3699028194 LenY= 3698967237 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.54367368e-02 -3.98310942e-01 -2.47805328e-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 28 29 30 31 17 17 8 8 7 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 -0.037756007 -0.024882711 -0.000676863 0.037505815 -0.025088978 -0.002094101 -0.003090460 -0.012372589 0.042822047 0.002120711 0.041029694 -0.026028993 -0.005564937 0.001200376 -0.007215186 -0.000939725 -0.001518836 0.020099260 0.000748364 0.008222495 -0.012725040 0.016414408 0.012187592 -0.004754601 -0.012706529 0.007335889 0.017007667 0.003373383 -0.008643522 -0.000489757 0.001110902 -0.021935654 -0.027308792 0.003278336 -0.006118542 0.007373698 -0.003659170 -0.000832315 -0.004840828 -0.004511902 0.001041595 -0.006303616 0.005710839 0.001056697 0.004212165 0.001319768 -0.006843180 0.010334524 -0.001561630 -0.005272800 -0.012001120 -0.007992696 0.001208765 -0.008942660 0.007759281 0.000824384 0.007309069 0.023253924 0.016356199 -0.000601708 -0.023251809 0.015902423 0.003039752 0.002621796 0.003571830 -0.001358817 -0.000820006 0.004140004 0.001966424 0.004154591 0.001120781 0.003252175 -0.005136173 -0.001488187 -0.003966129 0.002765422 0.005650091 -0.001964149 -0.005142115 0.003641660 0.004356168 -0.002572506 -0.003923147 0.003019929 0.002619889 -0.003684206 -0.003343775 -0.004751612 -0.000788328 -0.003071335 0.004699848 -0.001097482 0.002894589 0.042822047 0.012368852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1756.46677982237 -1756.46680599988 -0.000026177505 -1756.46680600266 -0.000000002779 -1756.46680607712 -0.000000074464 -1756.46680612595 -0.000000048825 -1756.46680612994 -0.000000003987 -1756.46680613009 -0.000000000156 -1756.46680613012 -0.000000000033 -1756.46680613015 -0.000000000027 -1756.46680613 9 1.749896108846e+03 -7.707145544762e+03 2.414502045625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255863. IVT= 203604 IEndB= 203604 NGot= 4160749568 MDV= 3699028194 LenX= 3699028194 LenY= 3698967237 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.716803 -100.713107 -18.781460 -18.767866 -14.071625 -14.057544 -10.061824 -10.045738 -10.005830 -9.986694 -9.982369 -9.951909 -9.947225 -9.940544 -9.939815 -9.939510 -9.939126 -9.936458 -9.935585 -9.935242 -9.932513 -9.195799 -9.192107 -7.021598 -7.017883 -7.007865 -7.007410 -7.004178 -7.003744 -1.009425 -0.984520 -0.921387 -0.856994 -0.828528 -0.824259 -0.787947 -0.776574 -0.732708 -0.711679 -0.706271 -0.687158 -0.657113 -0.620909 -0.598368 -0.583641 -0.581389 -0.562377 -0.546771 -0.503020 -0.500643 -0.481822 -0.475562 -0.449426 -0.444499 -0.434860 -0.431977 -0.428385 -0.412279 -0.407681 -0.404266 -0.397826 -0.392744 -0.385758 -0.373555 -0.365624 -0.363293 -0.352739 -0.345539 -0.336362 -0.334177 -0.308358 -0.300745 -0.281939 -0.278580 -0.270612 -0.264560 -0.259061 -0.255489 -0.253483 -0.241101 -0.235579 -0.230249 -0.086212 -0.074331 -0.072812 -0.061721 -0.058475 -0.027634 -0.024201 -0.010044 0.032929 0.051029 0.057603 0.069970 0.077350 0.087236 0.097277 0.106494 0.118643 0.120547 0.127091 0.132292 0.135951 0.145989 0.150002 0.153632 0.162965 0.177584 0.184200 0.194964 0.208736 0.215659 0.217241 0.225911 0.228386 0.238321 0.248902 0.254930 0.268676 0.272065 0.276446 0.288310 0.293099 0.303601 0.310527 0.318996 0.323391 0.325494 0.331890 0.333364 0.336342 0.341728 0.345165 0.347215 0.356996 0.362338 0.378103 0.383684 0.389580 0.393723 0.400198 0.404259 0.412659 0.418737 0.426772 0.428917 0.442094 0.450246 0.453802 0.459654 0.468811 0.488700 0.492370 0.498182 0.504625 0.531074 0.532337 0.545099 0.555012 0.562143 0.586586 0.588156 0.600403 0.608724 0.612113 0.618728 0.633403 0.661928 0.665455 0.678880 0.682779 0.688469 0.703406 0.717760 0.730798 0.735921 0.751410 0.764318 0.773797 0.778861 0.784914 0.804683 0.806606 0.833758 0.851991 0.863045 0.873998 0.879222 0.884258 0.891228 0.913400 0.939844 0.958575 0.967722 0.971843 0.980917 0.989170 1.012785 1.034295 1.050756 1.076543 1.080680 1.098338 1.154366 1.168256 1.196568 1.211132 1.237755 1.286498 1.354867 1.386439 1.437380 1.458639 1.482506 1.504016 1.625234 1.713834 5.861856 5.865470 5.893530 5.896588 5.897229 5.900937 8.792067 8.797113 22.240791 22.343076 22.367919 22.455283 22.505737 22.530812 22.544621 22.551028 22.612356 22.627993 22.673198 22.682891 22.709613 22.752209 22.759134 31.436463 31.509079 41.512678 41.539475 217.693558 217.698877 137.016885 137.016890 29.116749 29.117571 22.043233 22.044293 15.958984 15.955694 15.957022 15.956453 15.956529 15.954619 15.954106 15.954428 15.954372 15.954226 15.954225 15.954614 15.954436 15.954578 15.954109 21.398112 21.398106 20.479042 20.479070 20.497537 20.497694 20.497510 20.497661 2.238259 2.626327 2.265445 2.003161 1.861914 1.856735 2.217323 2.288345 2.046765 1.615881 1.626113 2.051753 1.962722 1.612315 1.817828 1.521361 1.484667 1.652194 1.563016 1.462867 1.163249 1.621988 1.485639 1.546266 1.641509 1.355186 1.484604 1.528209 1.569584 1.334771 1.387814 1.871557 1.977436 2.251949 1.446935 1.437479 1.214249 1.800364 1.634073 1.523833 1.443301 1.727980 1.795015 2.383699 2.382106 2.113511 1.871030 1.534252 1.946375 1.295663 2.056442 2.053900 1.864344 2.061010 1.375634 1.594499 1.442767 1.812764 2.662532 2.668191 2.363396 1.538446 1.592776 1.698164 1.696964 1.353940 1.342059 1.504359 1.838475 1.365564 1.428599 1.576486 1.560124 1.468449 1.515800 1.598540 1.425999 1.858156 1.002328 1.547040 1.479534 1.727115 1.387235 1.407420 1.730510 1.576916 1.477630 1.491325 2.080023 1.399714 1.463880 1.433365 1.453896 1.435590 1.809742 1.519976 1.615087 1.931196 1.518058 1.677976 1.647539 1.853281 1.896938 1.956757 2.316711 1.687438 1.773549 2.194416 1.823252 2.137751 1.941537 1.943145 2.053582 1.993143 1.904441 1.778429 2.208723 1.998531 2.379412 2.416188 2.470841 2.129452 2.325912 2.417670 2.931842 2.580580 2.197902 2.156067 2.019668 2.091732 2.091577 2.799455 2.849514 2.508075 2.817946 2.246209 2.888317 2.790164 2.547413 2.583668 2.748907 3.069782 2.598759 2.632181 2.720360 2.559342 2.456907 2.533081 2.686951 2.785253 2.748927 2.768757 2.721076 2.718532 2.648963 2.631314 2.761736 2.865741 2.709279 2.707952 2.723450 2.760341 2.866592 3.040156 2.954837 3.045665 2.845937 2.959771 3.017690 3.057603 2.947747 2.899435 3.602127 3.512262 2.690462 2.749721 2.757903 2.956367 2.847487 3.047877 2.955986 2.911267 3.263710 3.002687 3.673657 3.832344 5.107729 5.220230 16.518640 16.518839 16.514488 16.531060 16.564093 16.579848 34.859293 34.860792 57.407556 57.405016 57.396378 57.400373 57.408668 57.405152 57.408418 57.406942 57.405164 57.399486 57.396742 57.397767 57.399889 57.382610 57.382833 80.072733 80.075508 105.846337 105.841740 561.916651 561.921503 1.749896108846D+03 PT4087.100S 2017-06-21T21:42:56.000+02:00 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 Cl Cl O O N 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 0.006019 0.007636 -0.196894 -0.210062 -0.459984 -0.350519 -0.123043 0.503735 0.572155 0.120459 0.140432 -0.359823 -0.414569 -0.421063 -0.403702 -0.198202 -0.200300 -0.195135 -0.204934 -0.191145 -0.190690 0.339498 0.362751 0.271548 0.245100 0.254077 0.266758 0.257381 0.256939 0.257151 0.258426 0.00000 -14.05754 -10.06182 -10.04574 -10.00583 -9.98669 -9.98237 -9.95191 -9.94723 -9.94054 -9.93981 -9.93951 -9.93913 -9.93646 -9.93558 -9.93524 -9.93251 -9.19580 -9.19211 -7.02160 -7.01788 -7.00787 -7.00741 -7.00418 -7.00374 -1.00942 -0.98452 -0.92139 -0.85699 -0.82853 -0.82426 -0.78795 -0.77657 -0.73271 -0.71168 -0.70627 -0.68716 -0.65711 -0.62091 -0.59837 -0.58364 -0.58139 -0.56238 -0.54677 -0.50302 -0.50064 -0.48182 -0.47556 -0.44943 -0.44450 -0.43486 -0.43198 -0.42838 -0.41228 -0.40768 -0.40427 -0.39783 -0.39274 -0.38576 -0.37356 -0.36562 -0.36329 -0.35274 -0.34554 -0.33636 -0.33418 -0.30836 -0.30075 -0.28194 -0.27858 -0.27061 -0.26456 -0.25906 -0.25549 -0.25348 -0.24110 -0.23558 -0.23025 -0.08621 -0.07433 -0.07281 -0.06172 -0.05847 -0.02763 -0.02420 -0.01004 0.03293 0.05103 0.05760 0.06997 0.07735 0.08724 0.09728 0.10649 0.11864 0.12055 0.12709 0.13229 0.13595 0.14599 0.15000 0.15363 0.16296 0.17758 0.18420 0.19496 0.20874 0.21566 0.21724 0.22591 0.22839 0.23832 0.24890 0.25493 0.26868 0.27207 0.27645 0.28831 0.29310 0.30360 0.31053 0.31900 0.32339 0.32549 0.33189 0.33336 0.33634 0.34173 0.34516 0.34722 0.35700 0.36234 0.37810 0.38368 0.38958 0.39372 0.40020 0.40426 0.41266 0.41874 0.42677 0.42892 0.44209 0.45025 0.45380 0.45965 0.46881 0.48870 0.49237 0.49818 0.50463 0.53107 0.53234 0.54510 0.55501 0.56214 0.58659 0.58816 0.60040 0.60872 0.61211 0.61873 0.63340 0.66193 0.66545 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73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 0.74383 1.22402 0.97462 1.01035 1.08877 0.92764 1.78784 1.79670 1.80295 0.22853 0.22795 0.22749 0.73291 0.84451 0.92382 0.67925 0.85282 0.97181 0.74384 1.22402 0.97465 1.01031 1.08925 0.92769 1.78779 1.79685 1.80282 0.22847 0.22790 0.22753 0.73297 0.84682 0.92184 0.67509 0.85290 0.97052 1.13254 0.85912 0.97765 0.85918 1.02273 1.28278 1.06738 0.35844 0.41685 0.21849 1.13253 0.85917 0.97834 0.84124 1.06148 1.09424 1.22279 0.38330 0.26724 0.37627 1.15912 0.83112 0.81340 0.76066 1.19885 0.93838 0.98547 0.47362 0.08643 0.19437 1.15917 0.83107 0.83046 0.71931 1.14838 0.99199 0.98226 0.46995 0.12344 0.14264 1.17435 0.81368 0.72160 0.69358 0.90440 0.85873 0.80753 0.10722 -0.02739 -0.00379 1.17437 0.81386 0.74873 0.43394 0.86644 0.85539 0.86901 -0.09416 -0.06553 -0.01641 1.17437 0.81392 0.75032 0.41559 0.87175 0.86270 0.85534 -0.10832 -0.10942 0.00447 1.17453 0.81395 0.78720 0.26457 0.73381 0.85345 0.89298 0.16502 0.09048 0.09296 1.17448 0.81440 0.79192 0.12776 0.78132 0.87804 0.83851 0.15320 0.10734 0.17543 1.17438 0.81399 0.75387 0.55370 0.90679 0.84814 0.85977 0.11477 0.10229 0.19379 1.17437 0.81400 0.75179 0.55821 0.92075 0.85740 0.83890 0.13400 0.10911 0.21954 1.17438 0.81402 0.75053 0.56690 0.87979 0.87616 0.85970 0.05779 0.20730 0.21409 1.17438 0.81399 0.75259 0.57770 0.89231 0.87568 0.84740 0.03825 0.21348 0.19330 1.17438 0.81407 0.75296 0.53599 0.87858 0.88184 0.85799 -0.00598 0.19744 0.12828 1.17437 0.81407 0.75239 0.53643 0.88564 0.88651 0.84652 -0.04211 0.19972 0.16094 1.17438 0.81408 0.75229 0.53147 0.90828 0.84825 0.86128 0.14007 0.03463 0.13951 1.17437 0.81406 0.75261 0.53630 0.92577 0.85008 0.84250 0.14309 0.03105 0.14237 1.17452 0.81397 0.75115 0.66055 0.78599 0.84494 0.89821 0.01125 0.08050 0.10205 1.17452 0.81397 0.75125 0.65982 0.79681 0.84900 0.88399 -0.00882 0.07644 0.12776 0.48561 0.17450 0.48088 0.16397 0.51148 0.21657 0.51342 0.22179 0.51274 0.22218 0.51441 0.23210 0.51083 0.22950 0.51100 0.22834 0.51107 0.22984 0.51069 0.22891 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 Cl Cl O O N 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 -0.045814 -0.041252 -0.195157 -0.216613 -0.441414 -0.398673 -0.049893 0.414360 0.469267 0.131045 0.157608 -0.321485 -0.378072 -0.400666 -0.379084 -0.215551 -0.214484 -0.204222 -0.212209 -0.123135 -0.124720 0.339892 0.355152 0.271953 0.264784 0.265074 0.253491 0.259671 0.260656 0.259091 0.260398 0.00000 1.93763092e-01 -2.53188301e-01 -3.75855603e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4925 -0.6435 -0.9553 1.2527 -145.3766 -145.3980 -134.7909 -0.7323 4.9543 8.0284 -3.5214 -3.5428 7.0643 -0.7323 4.9543 8.0284 10.3387 56.5146 -17.4506 -6.8551 89.9497 12.4969 0.4723 25.4529 61.5196 16.8597 -7528.8492 -3559.1147 -868.4908 9.6044 66.4414 -28.8511 205.4553 -55.4731 -74.5922 -1842.7778 -1280.4704 -671.8523 -32.6540 -67.6451 3.3545 0 -1756.4668061 4.908E-9 3.096E-5 -2.6181022,-2.6340145,5.2521167,-0.5444668,3.6833774,5.9688986 C01 [X(C15H10Cl2N2O2)] 0.1937631 -0.2531883 -0.3758556 @ 0.000034821 0.000028199 0.000013818 -0.000037976 0.000026196 0.000004950 0.000016310 0.000003852 -0.000054102 -0.000005127 -0.000049313 0.000017922 0.000078618 0.000041826 -0.000062978 -0.000006654 -0.000043275 -0.000012318 0.000044545 -0.000114780 0.000011205 -0.000000620 -0.000017629 0.000058249 -0.000023855 0.000031602 -0.000017165 -0.000060097 0.000056466 0.000080693 -0.000007603 0.000063617 -0.000016055 0.000038167 0.000056015 -0.000010653 -0.000014472 -0.000006977 -0.000002332 -0.000023155 0.000020917 -0.000013349 -0.000018234 0.000025625 -0.000009522 -0.000034601 -0.000001523 -0.000011062 0.000016873 0.000014389 0.000013168 0.000024204 0.000017496 -0.000007185 0.000001156 0.000007322 0.000006513 -0.000048531 -0.000062250 0.000022112 0.000055557 -0.000056773 -0.000013656 -0.000029715 -0.000020429 -0.000001980 0.000002645 0.000012482 -0.000012312 -0.000004498 -0.000007612 0.000002834 -0.000000326 0.000001863 0.000005434 -0.000004328 -0.000017344 -0.000013098 0.000007078 -0.000008920 0.000008087 0.000007933 -0.000001443 0.000006445 -0.000005300 -0.000010206 0.000007355 -0.000001262 -0.000001279 -0.000000955 -0.000001556 0.000011887 -0.000000063 311.0786999999998 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,8,9,20,21,10,11,7,1,2,6,5,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:31ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s7;s3s6s7;s4s5s6;s8;s9;s8;s9;s12;s13;s14;s15;s1s16s18;s2s17s19;s5;s6;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000097718 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H10Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.0786999999998 0 1 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,8,9,20,21,10,11,7,1,2,6,5,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:31ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s7;s3s6s7;s4s5s6;s8;s9;s8;s9;s12;s13;s14;s15;s1s16s18;s2s17s19;s5;s6;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9206.inp" -scrdir="/scratch/" chk=000097718-Freq.chk nprocshared=8 mem=31GB #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 000097718 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 35 35 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 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| 0.000139 0.000048 0.014842 0.003427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.426704e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1786.2805785597 246 568 246 82 82 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 31 31 31 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 0 311.0786999999998 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,8,9,20,21,10,11,7,1,2,6,5,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:31ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s7;s3s6s7;s4s5s6;s8;s9;s8;s9;s12;s13;s14;s15;s1s16s18;s2s17s19;s5;s6;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.389441 0.000000 6.861645 7.161923 0.000000 8.635184 8.510729 4.711986 0.000000 6.908741 6.766889 3.577592 2.382899 0.000000 7.578272 7.784297 2.369010 2.393818 2.239769 0.000000 6.178183 6.177965 2.531102 3.628633 1.482063 2.374182 0.000000 4.635184 6.952196 3.102470 4.613804 2.518491 3.393532 1.543747 0.000000 6.930558 4.638917 3.178069 4.608978 2.484124 3.495886 1.542413 2.570991 0.000000 6.781065 6.972417 1.250716 3.560319 2.355176 1.393269 1.575684 2.512662 2.589152 0.000000 7.719279 7.685601 3.571082 1.251330 1.388673 1.433449 2.413986 3.475814 3.495991 2.366249 0.000000 4.104783 6.914287 3.210223 5.918026 3.828449 4.342465 2.554018 1.418684 3.059619 3.164262 4.724680 0.000000 6.730228 4.103382 4.442537 5.553152 3.282137 4.774386 2.555342 2.992679 1.418195 3.889928 4.534701 3.306167 0.000000 4.106344 8.049677 4.218350 4.620614 2.863433 3.956530 2.582733 1.414066 3.750062 3.489732 3.722422 2.444339 3.958420 0.000000 8.165050 4.104751 3.252983 4.991702 3.350466 3.744248 2.584495 3.814150 1.416469 2.937228 3.973422 4.128346 2.441026 5.054098 0.000000 2.794186 7.962870 4.376631 6.982213 4.975577 5.505456 3.859918 2.457572 4.409631 4.421996 5.855011 1.409757 4.413247 2.829317 5.510677 0.000000 7.808159 2.792433 5.461009 6.626528 4.507127 5.919795 3.862642 4.374575 2.462298 5.041371 5.685175 4.486074 1.411116 5.344954 2.829088 5.507864 0.000000 2.792099 8.972218 5.171479 5.919990 4.276274 5.210104 3.882444 2.457526 4.918843 4.666977 5.080264 2.829874 4.923784 1.413791 6.241299 2.460185 6.230984 0.000000 9.079577 2.792037 4.535861 6.163581 4.559370 5.119753 3.881499 4.975129 2.459604 4.342031 5.247434 5.122823 2.825578 6.205401 1.411644 6.423096 2.458741 7.322733 0.000000 1.822433 8.912558 5.215791 6.962416 5.131486 5.850374 4.355809 2.812768 5.160751 5.024116 5.980721 2.426994 5.090295 2.427329 6.407796 1.409526 6.279862 1.406649 7.392884 0.000000 8.904749 1.820915 5.477223 6.870325 5.010288 6.039616 4.357475 5.179188 2.818003 5.199564 5.961955 5.252450 2.425739 6.304590 2.427726 6.404937 1.408191 7.298265 1.407567 7.319645 0.000000 7.172006 6.619505 4.534071 2.710486 1.018980 3.208294 2.211585 3.034235 2.801620 3.338727 2.106235 4.350990 3.204787 3.154756 3.735669 5.412938 4.322334 4.503673 4.735054 5.451430 4.955813 0.000000 8.227067 8.556690 2.730798 2.712873 3.211763 1.020571 3.366812 4.290905 4.427652 2.142540 2.154656 5.135246 5.750492 4.788621 4.487870 6.232162 6.850390 5.954062 5.823629 6.568798 6.858852 4.140363 0.000000 4.962927 6.295456 2.860135 6.268401 4.191753 4.460421 2.743008 2.181169 2.823269 3.117363 5.025420 1.094552 3.189440 3.437161 3.593048 2.168770 4.161821 3.924318 4.475753 3.419301 4.698847 4.770607 5.202951 0.000000 5.924162 4.958005 4.870914 5.708892 3.363365 5.088814 2.752035 2.673571 2.183324 4.248353 4.725096 3.040103 1.095675 3.341054 3.437575 3.904552 2.165682 4.143221 3.921058 4.360367 3.415900 3.162038 6.097984 3.251629 0.000000 4.963120 8.358397 4.638325 3.875674 2.472705 3.772252 2.793714 2.177824 4.043447 3.686503 3.199034 3.438384 4.314090 1.094482 5.296132 3.923665 5.687577 2.171082 6.470157 3.418373 6.612093 2.611689 4.581192 4.344862 3.741257 0.000000 8.564290 4.953140 2.734289 4.700006 3.488215 3.212076 2.809393 4.146390 2.186506 2.552802 3.724002 4.496789 3.440379 5.372203 1.094670 5.896229 3.923557 6.595988 2.161114 6.792678 3.413646 4.074723 3.770013 3.939814 4.353577 5.559830 0.000000 2.923530 8.207614 4.898358 7.978515 5.957390 6.346860 4.734480 3.451578 5.089203 5.169408 6.818673 2.181360 5.033922 3.922815 6.052043 1.093557 5.953849 3.447673 6.837433 2.178344 6.779674 6.412970 7.020216 2.506863 4.604363 5.017101 6.436666 0.000000 7.946607 2.922802 6.447967 7.457683 5.308031 6.892912 4.736902 5.025633 3.455575 6.019413 6.562368 5.064570 2.183456 5.840218 3.922659 5.888128 1.093597 6.569459 3.446944 6.571063 2.177411 4.986139 7.850136 4.831235 2.502115 6.196027 5.017068 6.271252 0.000000 2.922388 9.875252 6.115658 6.279262 4.903526 5.889399 4.765685 3.450727 5.854313 5.536346 5.613735 3.923482 5.808469 2.184938 7.195453 3.448658 7.100286 1.093640 8.280618 2.176510 8.219317 5.017485 6.579765 5.017893 4.957020 2.508787 7.540280 4.346783 7.368127 0.000000 10.053953 2.920977 5.022819 6.721802 5.387867 5.649540 4.764740 5.931453 3.452556 4.963974 5.884589 6.037783 3.919076 7.188849 2.182971 7.345445 3.446457 8.325364 1.093553 8.370578 2.175990 5.611454 6.216258 5.302889 5.014477 7.431040 2.494218 7.699516 4.345250 9.294124 0.000000 C15H10Cl2N2O2 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 0 311.0786999999998 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,8,9,20,21,10,11,7,1,2,6,5,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:31ClClO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s7;s7;s3s6s7;s4s5s6;s8;s9;s8;s9;s12;s13;s14;s15;s1s16s18;s2s17s19;s5;s6;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3196093 0.1560351 0.1183698 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60500 LenC2= 10215 LenP2D= 32993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.03D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 230 230 230 230 231 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1756.05783340158 -1755.78777419655 0.270059205031 -1756.30837554039 -0.520601343845 -1756.37863967237 -0.070264131978 -1756.45180739236 -0.073167719992 -1756.46507773595 -0.013270343586 -1756.46641800629 -0.001340270339 -1756.46646682872 -0.000048822435 -1756.46649671264 -0.000029883913 -1756.46680654576 -0.000309833121 -1756.46680493549 0.000001610270 -1756.46680746180 -0.000002526316 -1756.46680759194 -0.000000130138 -1756.46680769489 -0.000000102950 -1756.46680769892 -0.000000004027 -1756.46680769931 -0.000000000391 -1756.46680769939 -0.000000000084 -1756.46680769937 0.000000000021 -1756.46680770 18 1.749896076917e+03 -7.707145601528e+03 2.414502138352e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256263. IVT= 204004 IEndB= 204004 NGot= 4160749568 MDV= 3699027794 LenX= 3699027794 LenY= 3698966837 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= 30381 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469061697. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.40D-14 1.04D-09 XBig12= 4.10D+02 7.29D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.40D-14 1.04D-09 XBig12= 9.92D+01 1.81D+00. 93 vectors produced by pass 2 Test12= 1.40D-14 1.04D-09 XBig12= 7.93D-01 1.11D-01. 93 vectors produced by pass 3 Test12= 1.40D-14 1.04D-09 XBig12= 9.98D-04 2.95D-03. 86 vectors produced by pass 4 Test12= 1.40D-14 1.04D-09 XBig12= 3.38D-07 3.96D-05. 23 vectors produced by pass 5 Test12= 1.40D-14 1.04D-09 XBig12= 4.72D-11 5.12D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.04D-09 XBig12= 9.60D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 484 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.638 4.019 203.149 16.230 -6.021 142.928 402.877 10.897 383.259 50.334 -27.907 308.723 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2123.300S 2017-06-21T21:47:34.000+02:00 -100.71680 -100.71311 -18.78146 -18.76786 -14.07162 -14.05754 -10.06182 -10.04573 -10.00583 -9.98669 -9.98237 -9.95191 -9.94723 -9.94054 -9.93982 -9.93951 -9.93913 -9.93646 -9.93559 -9.93525 -9.93252 -9.19580 -9.19211 -7.02160 -7.01788 -7.00786 -7.00741 -7.00418 -7.00374 -1.00942 -0.98452 -0.92139 -0.85699 -0.82853 -0.82427 -0.78795 -0.77658 -0.73271 -0.71168 -0.70627 -0.68716 -0.65711 -0.62091 -0.59837 -0.58364 -0.58139 -0.56238 -0.54677 -0.50302 -0.50065 -0.48182 -0.47556 -0.44943 -0.44450 -0.43486 -0.43198 -0.42839 -0.41228 -0.40768 -0.40426 -0.39782 -0.39274 -0.38576 -0.37355 -0.36562 -0.36329 -0.35274 -0.34554 -0.33636 -0.33418 -0.30836 -0.30074 -0.28194 -0.27858 -0.27061 -0.26456 -0.25906 -0.25549 -0.25348 -0.24110 -0.23558 -0.23025 -0.08621 -0.07433 -0.07281 -0.06172 -0.05847 -0.02763 -0.02421 -0.01004 0.03293 0.05103 0.05761 0.06997 0.07735 0.08723 0.09728 0.10650 0.11864 0.12055 0.12709 0.13229 0.13595 0.14599 0.15000 0.15363 0.16296 0.17758 0.18420 0.19497 0.20875 0.21566 0.21724 0.22594 0.22839 0.23834 0.24891 0.25493 0.26868 0.27208 0.27645 0.28831 0.29310 0.30360 0.31052 0.31900 0.32339 0.32549 0.33188 0.33336 0.33633 0.34172 0.34517 0.34721 0.35698 0.36233 0.37810 0.38368 0.38957 0.39371 0.40019 0.40425 0.41266 0.41873 0.42678 0.42891 0.44209 0.45024 0.45381 0.45966 0.46882 0.48871 0.49237 0.49819 0.50463 0.53107 0.53235 0.54511 0.55502 0.56216 0.58658 0.58816 0.60041 0.60873 0.61212 0.61871 0.63340 0.66192 0.66545 0.67888 0.68279 0.68847 0.70340 0.71776 0.73080 0.73592 0.75140 0.76432 0.77380 0.77887 0.78491 0.80469 0.80660 0.83375 0.85199 0.86305 0.87399 0.87922 0.88426 0.89123 0.91340 0.93984 0.95858 0.96772 0.97184 0.98091 0.98917 1.01278 1.03429 1.05077 1.07654 1.08066 1.09833 1.15437 1.16825 1.19657 1.21113 1.23776 1.28650 1.35486 1.38643 1.43739 1.45863 1.48250 1.50400 1.62524 1.71386 5.86185 5.86548 5.89353 5.89657 5.89722 5.90094 8.79206 8.79711 22.24079 22.34307 22.36792 22.45528 22.50574 22.53081 22.54462 22.55102 22.61236 22.62799 22.67320 22.68289 22.70961 22.75221 22.75913 31.43647 31.50908 41.51268 41.53948 217.69356 217.69888 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 Cl Cl O O N 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 -0.045807 -0.041269 -0.195176 -0.216613 -0.441504 -0.398700 -0.049761 0.414477 0.469246 0.131005 0.157682 -0.321655 -0.378075 -0.400686 -0.379118 -0.215509 -0.214495 -0.204196 -0.212233 -0.123188 -0.124658 0.339901 0.355150 0.271982 0.264802 0.265064 0.253505 0.259666 0.260662 0.259088 0.260412 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O N N C C C C C C C C C C C C C C C -0.045807 -0.041269 -0.195176 -0.216613 -0.101603 -0.043550 -0.049761 0.414477 0.469246 0.131005 0.157682 -0.049673 -0.113273 -0.135622 -0.125613 0.044157 0.046167 0.054892 0.048179 -0.123188 -0.124658 0.00000 1.86312436e-01 -2.68557892e-01 -3.68877776e-01 2.45638290e+02 4.01888941e+00 2.03148531e+02 1.62298724e+01 -6.02086927e+00 1.42928361e+02 -1.2248 -0.0021 -0.0011 -0.0011 6.4525 9.0963 23.0427 29.4090 43.0373 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8328 29.3539 43.0339 50.5672 63.7831 104.2213 133.5670 141.6889 161.5801 206.8585 220.8566 221.3784 284.2933 313.5405 324.3631 339.9843 360.2574 401.1379 404.8242 409.7906 432.3493 465.1671 493.9249 504.2683 526.8794 601.4096 613.5388 619.3520 624.1428 630.9466 667.1817 696.8106 705.9752 718.2263 721.6490 735.0984 743.9643 828.8768 830.3152 835.3018 837.7892 909.5669 942.8373 953.2861 962.2921 970.0813 973.6070 980.2094 1000.8430 1001.9877 1073.4344 1076.1576 1077.7533 1116.3323 1118.7412 1179.0701 1188.8289 1192.3462 1195.0372 1216.2611 1294.1109 1301.4202 1306.7212 1317.4471 1350.6128 1365.8714 1371.4938 1391.6931 1396.0798 1474.1243 1478.4639 1582.2823 1586.1968 1597.0089 1598.9743 1681.1295 1722.7738 3138.7679 3149.7843 3150.4875 3153.0997 3172.1501 3172.9247 3176.3153 3176.6190 3584.3457 3596.5081 4.1776 8.8459 9.7605 5.1759 9.3799 8.8820 8.9248 8.2884 7.8658 11.7010 9.3154 10.7212 8.5860 6.2750 6.6998 5.2687 5.9677 6.2317 2.9641 2.9821 7.0292 7.1119 1.3814 3.3864 2.5075 8.7388 3.1689 5.7826 6.9022 3.8378 1.7821 6.3146 6.3129 4.8583 4.9699 5.2327 3.9944 1.3908 1.4556 1.3582 1.4014 6.4870 2.8887 1.4002 1.9497 1.3883 1.4871 2.4154 4.0726 4.0563 3.6178 2.8633 2.6650 1.4101 1.4526 2.1028 1.4710 3.2018 1.3060 4.2709 1.2572 1.2692 4.1700 2.1156 1.8083 4.7465 6.4468 3.6172 3.2002 2.3345 2.3198 7.5793 7.7939 6.1711 6.1750 8.7680 9.5249 1.0896 1.0893 1.0883 1.0892 1.0954 1.0960 1.0966 1.0972 1.0802 1.0802 0.0013 0.0045 0.0106 0.0078 0.0225 0.0568 0.0938 0.0980 0.1210 0.2950 0.2677 0.3096 0.4089 0.3635 0.4153 0.3588 0.4563 0.5908 0.2862 0.2950 0.7742 0.9067 0.1986 0.5074 0.4101 1.8623 0.7028 1.3069 1.5842 0.9002 0.4674 1.8065 1.8538 1.4766 1.5249 1.6660 1.3026 0.5630 0.5913 0.5584 0.5795 3.1620 1.5129 0.7497 1.0638 0.7697 0.8305 1.3673 2.4036 2.3994 2.4561 1.9538 1.8238 1.0353 1.0712 1.7224 1.2249 2.6820 1.0989 3.7224 1.2405 1.2666 4.1952 2.1634 1.9435 5.2172 7.1447 4.1278 3.6749 2.9889 2.9875 11.1801 11.5536 9.2731 9.3019 14.6000 16.6559 6.3247 6.3676 6.3645 6.3800 6.4940 6.5008 6.5186 6.5233 8.1765 8.2322 0.0208 0.0704 0.1778 0.0861 0.5831 0.7940 0.6444 0.6350 2.5458 0.3056 1.6952 1.3568 0.6627 2.3014 4.8372 3.0804 3.0893 12.0191 0.7385 1.2381 11.7569 16.9041 84.6994 41.5352 75.5401 10.1305 37.5936 12.5316 1.9611 32.7317 56.3656 5.8866 3.9440 19.8820 12.3454 63.0662 43.3886 25.1086 38.8785 15.0313 27.1397 37.7289 3.2894 2.8164 2.4851 0.2943 3.4703 29.4884 53.2462 33.1169 16.4218 49.2892 38.6465 2.6808 15.4216 3.4037 10.0480 60.7788 7.2973 51.4431 1.7270 0.2667 231.8435 31.4320 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