Gaussian 09 GINC-KIMIK2073 CBGUSER 000008332 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 297.0719999999998 0 1 AuxInfo=1/0/N:10,11,13,12,14,15,17,16,18,7,8,9,19,20,6,1,2,5,3,4/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:33ClClO1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s6;s7;s8;s9;s8;s9;s11;s12;s13;s14;s1s15s17;s2s16s18;s6;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25474.inp" -scrdir="/scratch/" chk=000008332.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 000008332 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 35 35 16 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 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 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 R34 1 2 3 4 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 5 5 7 7 8 9 21 10 22 11 13 12 14 23 24 25 15 26 16 27 17 28 18 29 19 30 20 31 19 32 20 33 1.7241 1.724 1.2174 1.2154 1.5386 1.5494 1.5171 1.5164 1.1292 1.5225 1.1235 1.4064 1.402 1.4039 1.4038 1.0988 1.1004 1.1007 1.3955 1.0906 1.397 1.0902 1.398 1.0913 1.3965 1.0907 1.3976 1.0904 1.3968 1.0904 1.3957 1.0907 1.3972 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 3 3 4 7 7 7 8 8 9 5 5 5 6 6 10 6 6 11 6 6 12 7 7 7 23 23 24 8 8 15 9 9 16 8 8 17 9 9 18 11 11 19 12 12 20 13 13 19 14 14 20 1 1 15 2 2 16 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 4 7 7 8 9 21 9 21 21 6 10 22 10 22 22 11 13 13 12 14 14 23 24 25 24 25 25 15 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 19 32 32 20 33 33 15 17 17 16 18 18 125.9091 115.9839 118.1042 114.0677 109.6932 106.6081 109.5872 107.5243 109.2133 108.8904 107.4694 107.154 112.8737 110.2838 109.9623 117.8154 122.6658 119.5095 119.4277 120.7899 119.7825 112.0268 112.2599 110.9831 107.3875 106.8379 107.0422 120.595 120.0853 119.3195 120.3803 120.2862 119.3334 120.4937 120.8524 118.6484 120.386 120.111 119.4981 118.7368 120.6892 120.574 118.7787 120.6411 120.5801 118.8696 120.4887 120.6412 118.7899 120.6418 120.5678 119.0642 119.1409 121.7949 119.0543 119.0638 121.8819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 8 8 8 9 9 9 21 21 21 7 7 9 9 21 21 7 7 8 8 21 21 5 5 5 6 6 6 22 22 22 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 8 8 26 26 9 9 27 27 8 8 28 28 9 9 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 33 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 6 10 22 6 10 22 5 10 22 5 10 22 5 10 22 11 13 11 13 11 13 12 14 12 14 12 14 23 24 25 23 24 25 23 24 25 15 26 15 26 17 28 17 28 16 27 16 27 18 29 18 29 19 30 19 30 20 31 20 31 19 32 19 32 20 33 20 33 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 -124.0024 113.4239 -4.7217 56.5657 -66.0079 175.8464 59.9578 179.2147 -57.3526 -176.6868 -57.4299 66.0028 -58.555 60.7018 -175.8655 -155.8038 25.3109 80.7834 -98.102 -37.8144 143.3003 108.3656 -71.6792 -125.6819 54.2733 -8.1358 171.8194 -61.6354 59.2897 179.0353 178.2885 -60.7864 58.9592 54.6779 175.603 -64.6514 -178.9694 0.8589 -0.0476 179.7807 179.0832 -1.779 0.216 179.3538 -179.8116 0.2654 0.2327 -179.6902 179.7659 -1.0444 -0.2791 178.9106 -0.0334 -179.933 -179.8631 0.2374 0.0096 -179.8716 179.9332 0.052 -0.298 179.4271 -179.4545 0.2705 0.0815 179.8216 -179.1131 0.6269 179.9607 -0.053 -0.1396 179.8467 179.8433 -0.2129 -0.2754 179.6684 -179.7959 0.2178 0.4794 -179.5069 -179.8887 0.1675 0.3711 -179.5727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 198 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 33 33 33 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= 59797 LenC2= 10339 LenP2D= 33227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.04D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00310 0.00450 0.00549 0.00639 0.01443 0.01511 0.02028 0.02055 0.02079 0.02080 0.02089 0.02108 0.02113 0.02117 0.02127 0.02128 0.02130 0.02130 0.02132 0.02133 0.02134 0.02139 0.03692 0.04521 0.04576 0.05594 0.05669 0.05780 0.06169 0.06372 0.06515 0.15678 0.15899 0.15993 0.15999 0.16000 0.16000 0.16001 0.16004 0.16036 0.16042 0.16113 0.16844 0.18097 0.18168 0.19552 0.21839 0.21999 0.22131 0.23015 0.23393 0.23764 0.24127 0.24836 0.25000 0.25000 0.25991 0.26289 0.26808 0.28713 0.29572 0.30376 0.30854 0.31300 0.32200 0.33137 0.33183 0.33691 0.33766 0.33861 0.34722 0.34742 0.34751 0.34761 0.34769 0.34782 0.34960 0.35260 0.41615 0.41698 0.41756 0.42075 0.44904 0.45230 0.45239 0.45650 0.46015 0.46119 0.46248 0.49050 0.77969 0.97046 RFO step: Lambda=-6.89097977D-08. 1 2 0.00094002 0.00000043 0.00000025 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A55 A56 A57 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 3.44507 3.44437 2.43035 2.42864 2.91829 2.94607 2.90277 2.90479 2.09191 2.90934 2.08346 2.68028 2.67934 2.67800 2.68094 2.08536 2.08574 2.08248 2.66536 2.07201 2.67064 2.07211 2.67101 2.06897 2.66720 2.07034 2.66183 2.06667 2.65958 2.06687 2.65712 2.06680 2.66234 2.06693 2.18314 2.05142 2.04832 1.98774 1.91001 1.84717 1.94748 1.88127 1.88453 1.90073 1.87300 1.81768 1.98671 1.94953 1.92657 2.06497 2.15284 2.06466 2.09954 2.11444 2.06916 1.93167 1.93120 1.91241 1.89778 1.89063 1.89937 2.12069 2.08722 2.07528 2.11632 2.09001 2.07685 2.11340 2.11398 2.05555 2.11299 2.09538 2.07452 2.06976 2.10983 2.10360 2.07019 2.10979 2.10321 2.07574 2.10498 2.10242 2.07374 2.10887 2.10054 2.07982 2.08125 2.12209 2.08062 2.07864 2.12391 -2.22208 1.90303 -0.13994 0.94478 -1.21330 3.02691 0.96484 3.05366 -1.03313 -3.12526 -1.03643 1.15997 -1.09858 0.99025 -3.09654 -2.67149 0.51145 1.43856 -1.66168 -0.62773 2.55521 1.81759 -1.31410 -2.24955 0.90195 -0.18521 2.96629 -0.99571 1.10923 -3.07957 -3.10016 -0.99523 1.09916 0.97455 3.07949 -1.10931 -3.09682 0.04479 0.00555 -3.13603 3.09671 -0.06926 -0.00354 3.11367 -3.12773 0.01759 0.00421 -3.13365 3.12215 -0.04573 -0.00971 3.10560 -0.00082 -3.13864 3.14075 0.00293 0.00446 -3.13567 -3.14084 0.00221 -0.00311 3.12924 -3.12111 0.01124 0.00635 3.13880 -3.10926 0.02318 -3.14092 -0.00615 -0.00309 3.13168 3.13935 -0.00802 -0.00370 3.13212 -3.14033 0.00809 0.01049 -3.12427 3.13852 0.00270 0.00603 -3.12979 -0.00004 -0.00003 0.00007 0.00009 0.00002 -0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 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-0.00018 -0.00013 0.00008 0.00006 0.00001 -0.00007 -0.00011 0.00016 -0.00005 -0.00005 -0.00005 0.00000 -0.00001 0.00003 0.00007 0.00002 0.00002 -0.00005 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00007 -0.00008 0.00007 -0.00004 -0.00003 0.00007 -0.00002 -0.00005 0.00007 -0.00001 -0.00006 0.00007 -0.00004 -0.00002 0.00008 0.00004 -0.00012 0.00005 0.00007 -0.00011 -0.00031 -0.00016 -0.00045 -0.00026 -0.00010 -0.00040 -0.00051 -0.00041 -0.00057 -0.00028 -0.00019 -0.00034 -0.00050 -0.00040 -0.00056 0.00133 0.00128 0.00131 0.00126 0.00118 0.00113 -0.00046 -0.00020 -0.00040 -0.00014 -0.00018 0.00008 -0.00028 -0.00036 -0.00030 -0.00015 -0.00022 -0.00016 0.00012 0.00004 0.00010 0.00007 0.00003 0.00013 0.00008 -0.00004 -0.00018 -0.00010 -0.00024 0.00005 0.00008 -0.00020 -0.00017 -0.00007 -0.00013 0.00019 0.00013 -0.00007 -0.00005 -0.00003 0.00000 0.00011 0.00005 0.00008 0.00002 0.00002 0.00000 0.00015 0.00013 -0.00009 -0.00004 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00010 0.00000 -0.00004 0.00006 0.00001 0.00004 0.00003 0.00006 0.00009 -0.00001 0.00005 -0.00005 3.44503 3.44433 2.43043 2.42873 2.91819 2.94611 2.90275 2.90472 2.09192 2.90928 2.08348 2.68025 2.67939 2.67802 2.68093 2.08537 2.08571 2.08250 2.66535 2.07201 2.67057 2.07211 2.67092 2.06896 2.66717 2.07033 2.66182 2.06669 2.65961 2.06689 2.65717 2.06682 2.66234 2.06695 2.18314 2.05146 2.04827 1.98770 1.90989 1.84702 1.94775 1.88136 1.88447 1.90057 1.87326 1.81787 1.98653 1.94939 1.92665 2.06503 2.15286 2.06458 2.09943 2.11460 2.06911 1.93162 1.93116 1.91241 1.89777 1.89066 1.89944 2.12071 2.08724 2.07523 2.11634 2.09001 2.07683 2.11343 2.11397 2.05554 2.11300 2.09545 2.07444 2.06982 2.10979 2.10357 2.07026 2.10976 2.10316 2.07582 2.10497 2.10236 2.07381 2.10882 2.10051 2.07990 2.08129 2.12197 2.08066 2.07871 2.12380 -2.22239 1.90288 -0.14039 0.94451 -1.21340 3.02652 0.96432 3.05325 -1.03369 -3.12554 -1.03662 1.15962 -1.09908 0.98984 -3.09710 -2.67016 0.51273 1.43987 -1.66042 -0.62655 2.55634 1.81713 -1.31430 -2.24995 0.90180 -0.18539 2.96637 -0.99599 1.10887 -3.07987 -3.10031 -0.99545 1.09900 0.97467 3.07953 -1.10921 -3.09674 0.04482 0.00568 -3.13595 3.09666 -0.06944 -0.00364 3.11343 -3.12768 0.01767 0.00401 -3.13382 3.12208 -0.04585 -0.00952 3.10573 -0.00090 -3.13869 3.14073 0.00293 0.00457 -3.13562 -3.14076 0.00224 -0.00309 3.12924 -3.12096 0.01137 0.00626 3.13876 -3.10930 0.02320 -3.14090 -0.00616 -0.00309 3.13165 3.13924 -0.00802 -0.00374 3.13218 -3.14032 0.00813 0.01051 -3.12422 3.13862 0.00269 0.00608 -3.12985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000015 0.004076 0.000940 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.116724e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 5 5 7 7 8 9 21 10 22 11 13 12 14 23 24 25 15 26 16 27 17 28 18 29 19 30 20 31 19 32 20 33 1.8231 1.8227 1.2861 1.2852 1.5443 1.559 1.5361 1.5371 1.107 1.5396 1.1025 1.4183 1.4178 1.4171 1.4187 1.1035 1.1037 1.102 1.4104 1.0965 1.4132 1.0965 1.4134 1.0949 1.4114 1.0956 1.4086 1.0936 1.4074 1.0937 1.4061 1.0937 1.4088 1.0938 -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|-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 A55 A56 A57 3 3 4 7 7 7 8 8 9 5 5 5 6 6 10 6 6 11 6 6 12 7 7 7 23 23 24 8 8 15 9 9 16 8 8 17 9 9 18 11 11 19 12 12 20 13 13 19 14 14 20 1 1 15 2 2 16 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 4 7 7 8 9 21 9 21 21 6 10 22 10 22 22 11 13 13 12 14 14 23 24 25 24 25 25 15 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 19 32 32 20 33 33 15 17 17 16 18 18 125.0849 117.5376 117.36 113.8892 109.4356 105.8349 111.5826 107.7886 107.9759 108.9039 107.315 104.1453 113.8303 111.6998 110.3843 118.3142 123.3487 118.2961 120.2948 121.1486 118.5543 110.6764 110.6498 109.5731 108.7348 108.3251 108.8259 121.5066 119.5886 118.9048 121.2562 119.7486 118.9949 121.0889 121.1224 117.7746 121.0653 120.0566 118.8613 118.5883 120.8841 120.5272 118.6133 120.8818 120.5049 118.9313 120.6066 120.46 118.8168 120.8292 120.3519 119.1649 119.2471 121.5869 119.2105 119.0975 121.6912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 8 8 8 9 9 9 21 21 21 7 7 9 9 21 21 7 7 8 8 21 21 5 5 5 6 6 6 22 22 22 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 8 8 26 26 9 9 27 27 8 8 28 28 9 9 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 6 10 22 6 10 22 5 10 22 5 10 22 5 10 22 11 13 11 13 11 13 12 14 12 14 12 14 23 24 25 23 24 25 23 24 25 15 26 15 26 17 28 17 28 16 27 16 27 18 29 18 29 19 30 19 30 20 31 20 31 19 32 19 32 20 33 20 33 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 -127.3157 109.0359 -8.0179 54.1316 -69.5168 173.4294 55.281 174.9619 -59.1937 -179.0641 -59.3832 66.4612 -62.9439 56.7369 -177.4187 -153.0651 29.3041 82.4235 -95.2073 -35.9664 146.4028 104.1402 -75.2924 -128.8895 51.6779 -10.6116 169.9558 -57.05 63.5539 -176.4464 -177.6263 -57.0223 62.9774 55.8376 176.4416 -63.5587 -177.4346 2.5664 0.3178 -179.6812 177.4283 -3.9685 -0.2029 178.4003 -179.206 1.0081 0.2411 -179.5448 178.8861 -2.6199 -0.5562 177.9379 -0.0472 -179.8309 179.9519 0.1681 0.2557 -179.6606 -179.9568 0.1269 -0.1782 179.2924 -178.8267 0.6439 0.3641 179.84 -178.1477 1.3283 -179.9613 -0.3523 -0.1768 179.4322 179.8713 -0.4594 -0.212 179.4573 -179.9277 0.4636 0.6009 -179.0078 179.8242 0.1545 0.3456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.0719999999998 AuxInfo=1/0/N:10,11,13,12,14,15,17,16,18,7,8,9,19,20,6,1,2,5,3,4/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:33ClClO1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s6;s7;s8;s9;s8;s9;s11;s12;s13;s14;s1s15s17;s2s16s18;s6;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.807019 0.000000 6.690073 8.943548 0.000000 7.069160 8.688547 2.166766 0.000000 6.744439 8.204998 1.217372 1.215429 0.000000 6.023368 6.019828 3.429873 2.897101 2.512269 0.000000 6.846278 6.702709 2.343200 2.367807 1.538616 1.549370 0.000000 4.507463 6.692666 3.592974 3.446181 3.021187 1.517097 2.572802 0.000000 6.664373 4.503491 4.700821 4.300613 3.854025 1.516425 2.506706 2.478631 0.000000 8.326745 6.541225 3.311516 2.930554 2.468157 2.559763 1.522502 3.922926 2.980590 0.000000 3.987756 7.009252 4.757016 4.211110 4.117182 2.504150 3.824664 1.406401 3.195429 5.030342 0.000000 7.675243 3.988674 5.765469 4.939716 4.761128 2.522349 3.491491 3.598147 1.403853 3.459314 3.949258 0.000000 3.990405 7.357402 3.281838 3.943345 3.208420 2.561859 2.969576 1.401983 3.413180 4.469775 2.426100 4.719884 0.000000 6.606559 3.988616 5.165214 5.294142 4.589591 2.539639 3.174621 3.001964 1.403842 3.746298 3.816370 2.428866 3.448824 0.000000 2.695776 7.916998 5.493746 5.214365 5.087617 3.800642 4.976279 2.433783 4.439590 6.299003 1.395521 5.240312 2.807309 4.790776 0.000000 8.522901 2.694821 6.990339 6.302253 6.049514 3.812356 4.672398 4.752604 2.430274 4.486559 5.030882 1.397031 5.755441 2.807719 6.199749 0.000000 2.695234 8.232012 4.270769 4.998127 4.379424 3.839913 4.350177 2.430854 4.601740 5.859433 2.804200 5.848610 1.397986 4.504325 2.440686 6.806996 0.000000 7.569433 2.695286 6.500583 6.584588 5.913976 3.823398 4.438514 4.316094 2.429856 4.711676 4.926721 2.807560 4.762582 1.396480 5.822782 2.442257 5.686832 0.000000 1.724132 8.469523 5.270111 5.531474 5.174762 4.299397 5.164873 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74381 1.22405 0.97430 1.00999 1.08702 0.92399 1.79306 1.79386 1.80213 0.22791 0.22775 0.22708 0.80241 0.81371 0.91890 0.74880 0.75933 0.92688 0.74381 1.22405 0.97431 1.01000 1.08721 0.92450 1.78663 1.79938 1.80301 0.22810 0.22769 0.22692 0.72435 0.87965 0.93108 0.59771 0.89442 0.93860 1.13261 0.85893 0.98230 0.91733 1.17801 1.06659 1.10317 0.32806 0.34279 0.27731 1.13260 0.85891 0.98257 0.91087 1.29045 1.09812 0.96056 0.40614 0.35953 0.18657 1.15956 0.83059 0.90914 0.53551 1.02376 0.97963 0.96166 0.18231 0.26427 -0.00364 1.17424 0.81389 0.71467 0.71492 0.88276 0.85354 0.92043 0.03581 0.06858 0.27155 1.17443 0.81391 0.74041 0.59775 0.76452 0.86931 0.93715 0.02451 0.06096 0.16303 1.17434 0.81386 0.75114 0.40362 0.83964 0.86871 0.89855 0.00607 -0.04769 -0.24919 1.17436 0.81388 0.75234 0.38681 0.88212 0.80415 0.91567 -0.10946 0.14439 -0.32195 1.17417 0.81428 0.72157 0.71933 0.89838 0.90583 0.93516 0.16581 0.18635 0.21095 1.17435 0.81399 0.75298 0.54661 0.84854 0.86951 0.91209 0.17177 0.10329 0.21490 1.17436 0.81400 0.75288 0.54738 0.90318 0.79635 0.93063 0.09660 0.22146 0.21206 1.17433 0.81397 0.75003 0.55080 0.84768 0.88980 0.90194 0.13995 0.16890 0.15255 1.17434 0.81396 0.75217 0.54190 0.91664 0.79129 0.92633 0.10184 0.19380 0.14944 1.17435 0.81404 0.75218 0.51738 0.84745 0.89349 0.89065 0.10505 0.17766 0.03917 1.17435 0.81404 0.75175 0.51599 0.92215 0.79762 0.91229 0.11214 0.17618 0.02844 1.17434 0.81402 0.75058 0.52753 0.85746 0.86298 0.91249 0.16088 0.03239 0.15071 1.17435 0.81403 0.75169 0.52226 0.90021 0.80335 0.92842 0.00269 0.20635 0.11818 1.17438 0.81397 0.75422 0.61942 0.81801 0.84654 0.93424 0.09297 0.06212 0.04908 1.17438 0.81397 0.75423 0.61886 0.81066 0.83219 0.95554 -0.02205 0.19824 0.03269 0.50274 0.23685 0.50665 0.23832 0.51078 0.24616 0.50803 0.25358 0.50686 0.24189 0.51785 0.23945 0.51819 0.23272 0.51865 0.22833 0.51801 0.22734 0.51371 0.23058 0.51370 0.22872 0.51365 0.22845 0.51339 0.22968 3.2013 0.0695 -0.1650 3.2063 -148.9209 -139.1219 -121.2489 -10.4805 -3.6371 -4.2019 -12.4903 -2.6913 15.1817 -10.4805 -3.6371 -4.2019 -29.9822 -84.2991 -33.6635 27.7449 -28.7745 -24.4730 3.1606 -12.9754 -19.8915 14.0383 -7066.7832 -3150.8338 -743.7959 102.7093 91.1673 42.7104 -273.9944 126.0192 -236.4875 -1788.5886 -1181.7361 -672.2374 -97.3587 87.1606 28.4470 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 0 297.0719999999998 AuxInfo=1/0/N:10,11,13,12,14,15,17,16,18,7,8,9,19,20,6,1,2,5,3,4/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:33ClClO1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s6;s7;s8;s9;s8;s9;s11;s12;s13;s14;s1s15s17;s2s16s18;s6;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.151392 0.000000 6.871801 9.148237 0.000000 7.084969 8.891991 2.281620 0.000000 6.845132 8.363064 1.286086 1.285180 0.000000 6.182892 6.182327 3.536329 2.911199 2.524932 0.000000 7.016523 6.848844 2.423904 2.420903 1.544291 1.558992 0.000000 4.648879 6.911816 3.675259 3.377153 2.993241 1.536078 2.594143 0.000000 6.855298 4.645322 4.806299 4.351102 3.883264 1.537149 2.527464 2.541545 0.000000 8.515489 6.723315 3.361403 3.002229 2.484007 2.596180 1.539556 3.969099 3.042156 0.000000 4.104087 7.290409 4.838832 4.100564 4.089031 2.537314 3.851108 1.418342 3.290592 5.077538 0.000000 7.921959 4.106145 5.873213 5.009125 4.800915 2.562974 3.494952 3.697014 1.417136 3.468064 4.107050 0.000000 4.108472 7.551611 3.371949 3.918695 3.207044 2.600842 3.028888 1.417846 3.471747 4.553313 2.434854 4.807689 0.000000 6.776550 4.105927 5.284029 5.370097 4.640517 2.575177 3.242183 3.067026 1.418693 3.876510 3.903665 2.437816 3.505545 0.000000 2.794718 8.210627 5.589082 5.110622 5.077397 3.852448 5.028108 2.468189 4.543169 6.368223 1.410446 5.407971 2.827917 4.884042 0.000000 8.796916 2.794041 7.105205 6.393923 6.104564 3.871461 4.697800 4.874820 2.466545 4.524673 5.220064 1.413241 5.861713 2.828800 6.402799 0.000000 2.793818 8.447695 4.366759 4.963053 4.390330 3.894561 4.424039 2.465304 4.677965 5.955444 2.820299 5.963437 1.413436 4.570198 2.456832 6.942186 0.000000 7.773787 2.793659 6.617740 6.679529 5.973987 3.876684 4.506399 4.410746 2.464002 4.841763 5.060855 2.824637 4.839869 1.411421 5.964500 2.459449 5.778070 0.000000 1.823054 8.730321 5.371400 5.462118 5.181229 4.360114 5.235829 2.825826 5.093771 6.715998 2.423801 6.193028 2.428529 5.142932 1.408582 7.155678 1.406088 6.261731 0.000000 8.713520 1.822681 7.401206 7.093969 6.578129 4.359663 5.085796 5.140208 2.822644 5.094209 5.603618 2.425494 5.851919 2.427736 6.627305 1.407389 6.842273 1.408849 7.166479 0.000000 6.594175 6.604751 3.932367 2.599355 2.725677 1.106992 2.144227 2.150337 2.153730 2.763680 2.650830 2.607731 3.411119 3.453460 4.039028 4.017754 4.578234 4.614369 4.805473 4.814287 0.000000 6.931388 6.807194 2.414318 3.263632 2.105364 2.217442 1.102520 2.872226 2.847037 2.183630 4.269195 4.014282 2.824001 3.055389 5.280262 5.030141 4.187641 4.291480 5.223848 5.118401 3.083873 0.000000 9.149636 7.500937 3.233019 3.325514 2.700034 3.548339 2.188095 4.774382 4.053073 1.103526 5.966613 4.527022 5.127178 4.704687 7.187544 5.489524 6.501686 5.631920 7.394316 5.957152 3.761384 2.507327 0.000000 8.806526 7.087091 3.834692 2.768751 2.754729 2.836158 2.187909 4.246333 3.390244 1.103727 5.125369 3.488964 5.065670 4.497524 6.469618 4.629992 6.422511 5.432188 7.004417 5.466058 2.549808 3.100738 1.793989 0.000000 8.891271 5.752049 4.271586 4.020024 3.452031 2.865459 2.172873 4.310403 2.710861 1.101999 5.391471 2.939867 4.926778 3.378830 6.705616 3.739420 6.335765 4.090004 7.084366 4.223829 3.157246 2.539151 1.787977 1.793768 0.000000 4.959549 7.105244 5.426883 4.255330 4.480317 2.718212 4.165535 2.179380 3.300281 5.138488 1.096460 3.737596 3.431460 4.172926 2.164856 4.846880 3.916724 5.193924 3.414808 5.459077 2.438680 4.781821 6.116166 4.982607 5.400446 0.000000 8.248765 4.962393 5.940964 4.679504 4.746702 2.762311 3.665840 3.972071 2.180068 3.457160 4.221146 1.096512 5.231493 3.434799 5.580474 2.168387 6.386757 3.921119 6.510996 3.416730 2.348396 4.426408 4.528508 3.129387 3.137463 3.640072 0.000000 4.947526 7.610802 2.818740 3.942996 2.939196 2.850257 2.719701 2.194011 3.649909 4.197288 3.439908 5.044052 1.094851 3.520922 3.922148 6.049200 2.153776 4.837783 3.408297 5.940553 3.786083 2.167667 4.582309 4.896377 4.571285 4.355006 5.533387 0.000000 6.149774 4.958030 4.871018 5.356261 4.467191 2.787300 3.241846 2.855129 2.184017 4.178914 3.849443 3.435514 2.837584 1.095578 4.623673 3.923970 3.815060 2.164531 4.586231 3.416542 3.831167 2.760940 4.863174 4.930583 3.865676 4.391447 4.347823 2.719190 0.000000 2.925608 8.708600 6.572448 5.879640 6.005270 4.720677 5.985313 3.460298 5.320062 7.249029 2.183794 5.998184 3.921532 5.715765 1.093636 6.924092 3.445561 6.681175 2.178327 7.214246 4.737592 6.315776 8.111453 7.242243 7.570444 2.501886 6.079499 5.015641 5.555295 0.000000 9.685647 2.924899 7.974328 7.065683 6.908213 4.748522 5.558118 5.798986 3.459291 5.191372 6.015959 2.186378 6.870548 3.922501 7.204620 1.093739 7.940239 3.448038 8.065728 2.177099 4.702248 5.985266 6.133419 5.126880 4.397079 5.490256 2.506221 7.090158 5.017564 7.623666 0.000000 2.923943 9.105372 4.652056 5.648269 4.952880 4.781614 5.071358 3.456758 5.524832 6.598822 3.913933 6.868530 2.183604 5.240123 3.445519 7.792271 1.093704 6.389176 2.175420 7.564783 5.536844 4.646788 7.012575 7.166693 6.984863 5.010328 7.351326 2.480652 4.338927 4.345289 8.824598 0.000000 7.991595 2.920884 7.198103 7.520673 6.706251 4.757975 5.273282 5.102062 3.457364 5.676955 5.771617 3.918362 5.282253 2.184206 6.506819 3.446777 6.074600 1.093772 6.623855 2.176813 5.588459 4.866635 6.360308 6.370095 4.920113 6.025746 5.014818 5.195247 2.500963 7.230960 4.345821 6.537236 0.000000 0.3350338 0.1590074 0.1186663 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= 227 227 228 228 228 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 59797 LenC2= 10283 LenP2D= 32928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.66D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1702.96400604903 -1703.01192655356 -0.047920504530 -1703.39172379126 -0.379797237706 -1703.40265579271 -0.010932001443 -1703.42041274135 -0.017756948640 -1703.42349280049 -0.003080059145 -1703.42548616341 -0.001993362917 -1703.42567402417 -0.000187860766 -1703.42568228306 -0.000008258881 -1703.42551885819 0.000163424867 -1703.42552172866 -0.000002870469 -1703.42552063581 0.000001092847 -1703.42552203796 -0.000001402149 -1703.42552206975 -0.000000031785 -1703.42552207620 -0.000000006456 -1703.42552207655 -0.000000000349 -1703.42552207662 -0.000000000066 -1703.42552207662 -0.000000000003 -1703.42552208 18 1.698339840537e+03 -7.438602628527e+03 2.323137337068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197212 IEndB= 197212 NGot= 402653184 MDV= 402531419 LenX= 402531419 LenY= 402472414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25948652e+00 2.73411926e-02 -6.48963304e-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 33 17 17 8 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 1 1 -0.032416469 0.031200771 0.011433251 0.041880823 0.018312787 0.007801982 -0.056395356 -0.027338197 0.074623364 -0.018096090 -0.009346166 -0.093214739 0.063296503 0.032550126 0.024695756 -0.003711107 -0.004908626 -0.013282188 0.011379834 0.007003698 0.007999084 0.001400579 -0.006916390 -0.005814726 -0.005514975 -0.004795044 -0.006978299 0.009626786 -0.007037215 -0.002447692 0.001365292 0.000305805 -0.003079325 -0.000293016 -0.001082890 -0.003556079 0.001237694 -0.004648721 0.005429084 -0.003574936 -0.000846515 0.004977994 0.000908442 0.004342693 -0.006580651 0.003687407 -0.000160955 -0.007009828 -0.001394696 -0.002063205 0.006763958 -0.001562683 0.000980585 0.007639880 0.016007543 -0.015678568 -0.004775666 -0.020128573 -0.009031866 -0.004397815 0.003218301 0.000773867 0.012438239 -0.004229334 -0.004292775 -0.012695856 -0.002313422 -0.002752039 0.002754431 -0.002581697 0.001476484 -0.002998456 0.000070567 0.002184547 0.001618703 0.001834259 -0.000452260 -0.003232090 -0.001608916 -0.001591129 -0.003151115 -0.001071981 -0.001238442 0.001416700 -0.002029692 0.000768945 0.002299903 -0.001162327 0.002130128 -0.001041005 0.002368109 0.000601385 -0.001304152 -0.001604450 0.000532416 0.001749975 0.001407583 0.001016768 0.001917377 0.093214739 0.017763505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1703.45023273092 -1703.45027237035 -0.000039639425 -1703.45027053350 0.000001836846 -1703.45027260274 -0.000002069236 -1703.45027270646 -0.000000103727 -1703.45027278703 -0.000000080561 -1703.45027278951 -0.000000002482 -1703.45027278960 -0.000000000094 -1703.45027278961 -0.000000000013 -1703.45027278959 0.000000000020 -1703.45027279 10 1.697074658691e+03 -7.373525137278e+03 2.291405604541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197212 IEndB= 197212 NGot= 402653184 MDV= 402531419 LenX= 402531419 LenY= 402472414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -100.714855 -100.708422 -18.813247 -18.813160 -14.213320 -9.984739 -9.983896 -9.976818 -9.951504 -9.946451 -9.940224 -9.938529 -9.938126 -9.936576 -9.935300 -9.931354 -9.931160 -9.929932 -9.928858 -9.920130 -9.193856 -9.187434 -7.019637 -7.013199 -7.005909 -7.005505 -6.999484 -6.999103 -1.120080 -0.967351 -0.830070 -0.820767 -0.802664 -0.773395 -0.767642 -0.716595 -0.708545 -0.701558 -0.682586 -0.647958 -0.630034 -0.586261 -0.576098 -0.557065 -0.550883 -0.529196 -0.492972 -0.486807 -0.482341 -0.467411 -0.453835 -0.445176 -0.435672 -0.432126 -0.426827 -0.416804 -0.405945 -0.399418 -0.396369 -0.384194 -0.376578 -0.367361 -0.362443 -0.359552 -0.348822 -0.343072 -0.336815 -0.327172 -0.321658 -0.301210 -0.293401 -0.280681 -0.280323 -0.274058 -0.260382 -0.257016 -0.250836 -0.249133 -0.237169 -0.225539 -0.134969 -0.070697 -0.069710 -0.061087 -0.053000 -0.026540 -0.020255 0.036222 0.061393 0.065031 0.072143 0.076239 0.079185 0.089282 0.097714 0.110072 0.121211 0.127622 0.129752 0.134153 0.139718 0.140531 0.145348 0.151627 0.161316 0.164560 0.175463 0.189094 0.190188 0.199452 0.210913 0.220944 0.227592 0.237053 0.239153 0.246367 0.250951 0.268824 0.279439 0.281720 0.285353 0.295658 0.298949 0.307394 0.319092 0.320075 0.324767 0.325932 0.333370 0.340259 0.355331 0.356994 0.361727 0.372377 0.373470 0.376579 0.384473 0.390350 0.398110 0.402161 0.405683 0.410259 0.416697 0.434556 0.439056 0.445666 0.450792 0.468006 0.478246 0.488388 0.504021 0.506327 0.513495 0.517142 0.541205 0.547442 0.565655 0.575983 0.586108 0.595006 0.601325 0.610726 0.614967 0.621145 0.633291 0.666755 0.671436 0.676502 0.679082 0.686098 0.691895 0.716113 0.720439 0.725985 0.736029 0.750627 0.771009 0.783892 0.795773 0.800205 0.843962 0.873430 0.879529 0.885646 0.903063 0.921741 0.926038 0.948895 0.960365 0.964923 0.988806 1.009848 1.029487 1.041270 1.048079 1.065555 1.084201 1.098478 1.127054 1.134831 1.146196 1.177579 1.189979 1.225042 1.243363 1.273713 1.286308 1.347530 1.405807 1.446693 1.465198 1.488378 1.620746 1.729070 5.863588 5.869973 5.894929 5.898853 5.901231 5.905454 8.793489 8.802110 22.252078 22.346383 22.485218 22.526460 22.538590 22.547297 22.554116 22.608353 22.618684 22.642201 22.679249 22.688042 22.693621 22.751014 22.772963 31.264926 41.450117 41.536623 217.694936 217.703795 137.016891 137.016890 29.116445 29.116909 22.047693 15.957193 15.956587 15.956502 15.955963 15.954997 15.954777 15.954606 15.954625 15.954546 15.954201 15.954512 15.954522 15.954211 15.954462 15.955667 21.398104 21.398091 20.479065 20.479060 20.497536 20.497641 20.497526 20.497611 2.514940 2.834706 1.674202 1.835831 1.913962 2.236228 2.101677 1.931008 1.610706 1.618542 2.026760 1.745977 1.967054 1.432380 1.496674 1.637474 1.782791 1.749009 1.553249 1.518381 1.343098 1.738945 2.029838 1.680605 1.522309 1.432020 1.522352 1.407212 1.190600 1.195773 1.721480 1.297344 1.227478 1.205632 1.481295 1.253124 1.258992 1.567892 1.471608 1.569518 1.422916 1.748238 1.807656 2.446070 2.394899 2.382089 2.180836 1.294548 2.010994 1.712313 1.773001 1.678271 2.793020 1.522124 1.417138 1.430970 1.591133 2.646598 2.645967 2.622177 1.490623 1.694628 1.325244 1.498632 1.312036 1.411943 1.222558 1.642154 1.349938 1.338464 1.599811 1.279396 1.341222 1.412330 1.413874 1.434912 1.657961 1.307667 1.777671 1.456868 1.069760 1.116324 1.549411 1.662105 1.320991 1.512685 1.772747 1.951502 1.350028 1.579736 1.512516 1.510941 1.790927 1.463436 1.720289 1.527367 1.474848 1.738529 1.464113 1.737984 1.576028 1.748093 2.030830 1.855165 2.014088 1.886740 2.134991 1.845656 1.953749 1.978660 2.323199 1.800679 1.945370 1.954018 1.952743 1.995055 1.954173 2.088178 2.013156 2.058365 2.211552 1.965982 2.494890 2.181252 2.229527 2.329597 1.958726 2.403602 2.274504 2.427008 2.488384 3.044643 2.650815 3.091731 2.609665 2.613334 2.259520 2.279042 2.457094 2.648362 2.799133 2.889468 2.874298 2.518746 2.397203 2.622998 2.491185 2.478276 2.813684 2.881270 2.471518 2.352384 2.425939 2.680646 2.734652 2.673376 2.971605 2.870934 2.869644 2.985920 3.042038 2.982624 2.964003 3.012394 3.040030 3.082383 3.037371 3.235280 3.269832 2.945224 2.660647 3.037284 2.778229 2.681343 2.876523 3.040705 2.936347 2.922302 3.059153 2.812999 2.916195 3.139625 3.107192 3.071764 4.830423 5.270950 16.518855 16.518953 16.514845 16.580006 16.515189 16.580354 34.859307 34.860412 57.409483 57.404250 57.413681 57.406931 57.407439 57.408108 57.408176 57.392929 57.392360 57.398781 57.396952 57.399053 57.388635 57.383858 57.386734 80.070948 105.849229 105.839446 561.917551 561.920246 1.697074658691D+03 PT4502.900S Thu Oct 5 10:32:12 2017 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 33 Cl Cl O 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 H H -0.004997 -0.001422 -0.187089 -0.186312 0.157203 -0.450393 -0.145972 0.540955 0.557682 -0.731833 -0.408037 -0.448917 -0.389955 -0.361695 -0.211414 -0.204959 -0.243387 -0.221535 -0.164944 -0.168715 0.260407 0.255029 0.243056 0.238397 0.251251 0.242696 0.249092 0.253022 0.254651 0.255713 0.257585 0.257904 0.256933 0.00000 -9.98474 -9.98390 -9.97682 -9.95150 -9.94645 -9.94022 -9.93853 -9.93813 -9.93658 -9.93530 -9.93135 -9.93116 -9.92993 -9.92886 -9.92013 -9.19386 -9.18743 -7.01964 -7.01320 -7.00591 -7.00550 -6.99948 -6.99910 -1.12008 -0.96735 -0.83007 -0.82077 -0.80266 -0.77339 -0.76764 -0.71659 -0.70854 -0.70156 -0.68259 -0.64796 -0.63003 -0.58626 -0.57610 -0.55706 -0.55088 -0.52920 -0.49297 -0.48681 -0.48234 -0.46741 -0.45384 -0.44518 -0.43567 -0.43213 -0.42683 -0.41680 -0.40594 -0.39942 -0.39637 -0.38419 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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 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 -100.71486 -100.70842 -18.81325 -18.81316 -14.21332 -9.98474 -9.98390 -9.97682 -9.95150 -9.94645 -9.94022 -9.93853 -9.93813 -9.93658 -9.93530 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-0.31582 -0.15944 0.04739 -0.26207 0.59563 -1.71867 1.20948 1.37941 0.94713 0.65186 0.13940 -0.03406 -0.33116 0.01948 0.80621 0.59668 -1.22291 1.24318 -0.50676 -0.99131 -2.44252 -0.29064 -0.85367 1.69272 0.01168 -1.58932 1.65541 -0.87441 -0.07166 -0.03938 -0.00191 0.00151 0.09742 0.04036 -0.01568 -0.00106 -0.24365 0.01935 -0.07037 0.03791 0.04645 0.00663 -0.05902 -0.13414 0.03256 0.01528 -0.01555 0.01361 -0.01646 0.00557 -0.03612 -0.06581 -0.05646 -0.02064 -0.00354 0.00122 -0.04985 0.00342 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97461 1.01036 1.08838 0.92750 1.79224 1.79340 1.80189 0.22839 0.22821 0.22742 0.78672 0.80244 0.91189 0.77283 0.79114 0.94523 0.74383 1.22402 0.97462 1.01036 1.08866 0.92779 1.78536 1.79947 1.80266 0.22868 0.22800 0.22729 0.70180 0.87692 0.92244 0.63099 0.91789 0.95579 1.13277 0.85882 0.99182 0.93796 1.17791 1.04133 1.06440 0.35863 0.35032 0.29026 1.13276 0.85880 0.99144 0.93626 1.27479 1.09410 0.91694 0.41937 0.37772 0.20487 1.15975 0.83050 0.90724 0.60532 0.99737 0.95354 0.93429 0.18054 0.27332 0.00511 1.17427 0.81390 0.71560 0.72092 0.87102 0.84525 0.93039 0.03531 0.06896 0.25422 1.17446 0.81390 0.74310 0.59256 0.74364 0.86584 0.94972 0.01877 0.06082 0.17187 1.17438 0.81390 0.75026 0.42848 0.83405 0.85775 0.89383 0.00031 -0.02955 -0.24748 1.17440 0.81392 0.75136 0.41166 0.87570 0.79953 0.90448 -0.11425 0.14190 -0.29365 1.17420 0.81429 0.72301 0.72051 0.89528 0.89851 0.93089 0.16158 0.17891 0.20087 1.17438 0.81402 0.75278 0.56236 0.84249 0.85749 0.91344 0.17296 0.10871 0.20988 1.17439 0.81402 0.75241 0.56222 0.89653 0.79356 0.92301 0.08919 0.22699 0.20805 1.17436 0.81400 0.75001 0.56480 0.84191 0.87938 0.89955 0.14565 0.17609 0.14800 1.17438 0.81398 0.75204 0.56065 0.91193 0.78644 0.91696 0.10690 0.19493 0.15022 1.17438 0.81407 0.75335 0.52879 0.84120 0.88443 0.89122 0.11087 0.17595 0.03592 1.17438 0.81408 0.75270 0.52905 0.91822 0.79205 0.90677 0.11058 0.17545 0.03450 1.17437 0.81406 0.75210 0.53640 0.85011 0.85222 0.91572 0.15205 0.03619 0.14693 1.17438 0.81406 0.75314 0.53137 0.89250 0.79957 0.92446 -0.01004 0.21201 0.12148 1.17451 0.81398 0.75062 0.65798 0.78878 0.81877 0.92362 0.09990 0.06820 0.02033 1.17451 0.81399 0.75074 0.65625 0.77322 0.81761 0.93956 -0.01327 0.19818 0.00780 0.51053 0.22750 0.51429 0.22344 0.50818 0.24915 0.50679 0.25923 0.50615 0.24670 0.51491 0.24644 0.51505 0.24118 0.51657 0.23359 0.51507 0.23054 0.51126 0.23201 0.51115 0.23009 0.51135 0.23021 0.51099 0.23135 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 33 Cl Cl O 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 H H -0.050483 -0.046582 -0.204202 -0.207063 0.153004 -0.429840 -0.134696 0.524068 0.534953 -0.698057 -0.408507 -0.440369 -0.393747 -0.368429 -0.210184 -0.207764 -0.230155 -0.212920 -0.116696 -0.118594 0.261967 0.262264 0.242671 0.233983 0.247146 0.238655 0.243768 0.249836 0.254388 0.256730 0.258763 0.258441 0.257653 0.00000 1.31974018e+00 -8.68041353e-02 -1.44761700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3544 -0.2206 -0.3679 3.3818 -153.2358 -140.6603 -121.0765 -10.9673 -3.9088 -3.7275 -14.9116 -2.3361 17.2477 -10.9673 -3.9088 -3.7275 -34.9245 -91.4097 -38.9197 31.5373 -37.1587 -30.4947 2.5004 -14.2720 -24.7297 16.7680 -7622.5175 -3219.6448 -763.4400 118.1063 75.5420 66.1990 -284.5002 122.7617 -248.5357 -1896.3116 -1253.2214 -682.2058 -109.8719 95.6537 33.7829 0 -1703.4502728 2.66E-9 2.688E-5 -11.0863889,-1.7368581,12.823247,-8.153889,-2.9060693,-2.7713169 C01 [X(C15H13Cl2N1O2)] 1.3197402 -0.0868041 -0.1447617 @ 0.000027476 -0.000021004 -0.000008424 -0.000029217 -0.000020302 -0.000003034 -0.000035175 -0.000030341 0.000052567 -0.000018905 -0.000006586 -0.000092507 0.000013320 0.000075465 0.000025311 0.000015006 0.000051387 0.000009256 0.000031304 -0.000076744 -0.000006313 0.000007487 -0.000017442 -0.000018777 -0.000038483 -0.000017256 0.000014949 0.000007403 0.000033582 -0.000013049 -0.000011942 -0.000006153 0.000006119 0.000030199 0.000000878 0.000003426 -0.000028924 0.000040314 0.000024394 0.000021556 -0.000005710 0.000000219 0.000023012 -0.000030601 0.000017815 -0.000060542 -0.000020214 0.000005649 0.000054028 -0.000039957 -0.000030612 -0.000036993 -0.000020678 -0.000026096 -0.000056100 0.000066859 0.000001344 0.000072679 0.000029510 0.000023117 0.000013264 -0.000017744 -0.000010644 0.000001486 0.000012957 0.000004975 -0.000005987 0.000003363 -0.000000663 -0.000010262 0.000001472 0.000012815 0.000006282 0.000002707 0.000001105 -0.000002954 0.000005011 0.000001887 0.000005092 -0.000004407 0.000003201 -0.000010587 0.000000944 -0.000007610 0.000011665 0.000001890 0.000003618 0.000002922 0.000007439 -0.000004519 0.000006514 -0.000001606 -0.000000300 -0.000004597 0.000005193 0.000002923 -0.000000026 -0.000002228 0.000007856 297.0719999999998 AuxInfo=1/0/N:10,11,13,12,14,15,17,16,18,7,8,9,19,20,6,1,2,5,3,4/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:33ClClO1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s6;s7;s8;s9;s8;s9;s11;s12;s13;s14;s1s15s17;s2s16s18;s6;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000008332 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H13Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.0719999999998 0 1 AuxInfo=1/0/N:10,11,13,12,14,15,17,16,18,7,8,9,19,20,6,1,2,5,3,4/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:33ClClO1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s6;s7;s8;s9;s8;s9;s11;s12;s13;s14;s1s15s17;s2s16s18;s6;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12369.inp" -scrdir="/scratch/" chk=000008332-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000008332 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 35 35 16 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 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 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| 0.000375 0.000079 0.092387 0.029893 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.904841e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1681.5946118363 242 556 242 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 33 33 33 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 0 297.0719999999998 AuxInfo=1/0/N:10,11,13,12,14,15,17,16,18,7,8,9,19,20,6,1,2,5,3,4/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:33ClClO1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s6;s7;s8;s9;s8;s9;s11;s12;s13;s14;s1s15s17;s2s16s18;s6;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.151392 0.000000 6.871801 9.148236 0.000000 7.084970 8.891991 2.281620 0.000000 6.845133 8.363064 1.286086 1.285180 0.000000 6.182891 6.182327 3.536329 2.911199 2.524932 0.000000 7.016523 6.848843 2.423904 2.420903 1.544292 1.558992 0.000000 4.648879 6.911816 3.675258 3.377152 2.993241 1.536078 2.594143 0.000000 6.855298 4.645322 4.806299 4.351102 3.883265 1.537149 2.527464 2.541545 0.000000 8.515489 6.723314 3.361404 3.002230 2.484007 2.596180 1.539556 3.969099 3.042156 0.000000 4.104088 7.290408 4.838832 4.100564 4.089031 2.537314 3.851108 1.418342 3.290591 5.077538 0.000000 7.921959 4.106145 5.873212 5.009125 4.800915 2.562974 3.494951 3.697014 1.417136 3.468064 4.107049 0.000000 4.108472 7.551610 3.371948 3.918695 3.207044 2.600841 3.028888 1.417846 3.471746 4.553312 2.434855 4.807689 0.000000 6.776550 4.105927 5.284030 5.370097 4.640518 2.575177 3.242183 3.067027 1.418693 3.876511 3.903665 2.437815 3.505545 0.000000 2.794718 8.210626 5.589082 5.110622 5.077398 3.852448 5.028108 2.468189 4.543168 6.368223 1.410447 5.407971 2.827918 4.884042 0.000000 8.796916 2.794040 7.105205 6.393924 6.104564 3.871461 4.697800 4.874820 2.466544 4.524672 5.220063 1.413241 5.861712 2.828799 6.402798 0.000000 2.793818 8.447695 4.366758 4.963053 4.390330 3.894561 4.424039 2.465305 4.677965 5.955444 2.820299 5.963436 1.413436 4.570199 2.456832 6.942186 0.000000 7.773786 2.793659 6.617740 6.679529 5.973987 3.876684 4.506399 4.410746 2.464002 4.841763 5.060855 2.824636 4.839869 1.411421 5.964500 2.459448 5.778070 0.000000 1.823054 8.730320 5.371400 5.462118 5.181229 4.360114 5.235830 2.825826 5.093771 6.715998 2.423801 6.193028 2.428529 5.142932 1.408582 7.155678 1.406089 6.261730 0.000000 8.713520 1.822680 7.401207 7.093969 6.578129 4.359663 5.085796 5.140209 2.822644 5.094209 5.603618 2.425494 5.851919 2.427736 6.627305 1.407389 6.842273 1.408849 7.166478 0.000000 6.594176 6.604751 3.932367 2.599356 2.725678 1.106992 2.144226 2.150337 2.153729 2.763680 2.650830 2.607730 3.411118 3.453460 4.039029 4.017754 4.578234 4.614369 4.805473 4.814287 0.000000 6.931388 6.807194 2.414318 3.263633 2.105364 2.217442 1.102520 2.872226 2.847038 2.183630 4.269194 4.014283 2.824001 3.055390 5.280262 5.030141 4.187641 4.291481 5.223848 5.118402 3.083873 0.000000 9.149637 7.500937 3.233019 3.325514 2.700034 3.548340 2.188095 4.774382 4.053074 1.103526 5.966613 4.527022 5.127178 4.704688 7.187545 5.489523 6.501686 5.631920 7.394316 5.957153 3.761384 2.507328 0.000000 8.806526 7.087091 3.834692 2.768751 2.754728 2.836158 2.187909 4.246333 3.390245 1.103728 5.125369 3.488965 5.065669 4.497525 6.469618 4.629992 6.422511 5.432188 7.004417 5.466058 2.549808 3.100738 1.793988 0.000000 8.891270 5.752049 4.271586 4.020024 3.452031 2.865459 2.172873 4.310403 2.710862 1.101998 5.391471 2.939868 4.926778 3.378830 6.705615 3.739420 6.335765 4.090005 7.084366 4.223829 3.157246 2.539151 1.787977 1.793769 0.000000 4.959549 7.105244 5.426883 4.255330 4.480318 2.718212 4.165535 2.179380 3.300280 5.138489 1.096460 3.737596 3.431460 4.172925 2.164856 4.846880 3.916724 5.193924 3.414808 5.459077 2.438681 4.781822 6.116166 4.982607 5.400446 0.000000 8.248765 4.962392 5.940963 4.679504 4.746702 2.762311 3.665840 3.972071 2.180068 3.457160 4.221146 1.096513 5.231493 3.434799 5.580474 2.168388 6.386758 3.921119 6.510996 3.416731 2.348395 4.426408 4.528507 3.129387 3.137463 3.640072 0.000000 4.947527 7.610801 2.818740 3.942996 2.939197 2.850257 2.719701 2.194011 3.649908 4.197287 3.439908 5.044052 1.094851 3.520923 3.922149 6.049199 2.153776 4.837782 3.408298 5.940553 3.786083 2.167667 4.582309 4.896377 4.571285 4.355006 5.533387 0.000000 6.149774 4.958030 4.871017 5.356261 4.467191 2.787299 3.241845 2.855129 2.184017 4.178914 3.849442 3.435514 2.837583 1.095579 4.623673 3.923970 3.815059 2.164531 4.586231 3.416542 3.831166 2.760940 4.863174 4.930583 3.865675 4.391446 4.347823 2.719190 0.000000 2.925608 8.708599 6.572448 5.879640 6.005270 4.720676 5.985313 3.460298 5.320061 7.249029 2.183794 5.998183 3.921532 5.715764 1.093636 6.924092 3.445561 6.681174 2.178327 7.214245 4.737592 6.315776 8.111453 7.242243 7.570444 2.501886 6.079499 5.015641 5.555295 0.000000 9.685647 2.924898 7.974328 7.065684 6.908214 4.748522 5.558118 5.798986 3.459291 5.191372 6.015959 2.186379 6.870548 3.922501 7.204620 1.093740 7.940240 3.448038 8.065727 2.177099 4.702248 5.985266 6.133420 5.126881 4.397079 5.490256 2.506221 7.090158 5.017564 7.623666 0.000000 2.923943 9.105372 4.652056 5.648270 4.952881 4.781614 5.071359 3.456758 5.524833 6.598822 3.913934 6.868530 2.183605 5.240124 3.445519 7.792271 1.093704 6.389177 2.175420 7.564783 5.536845 4.646789 7.012577 7.166693 6.984863 5.010328 7.351327 2.480653 4.338927 4.345289 8.824598 0.000000 7.991595 2.920884 7.198102 7.520673 6.706251 4.757975 5.273282 5.102062 3.457364 5.676955 5.771617 3.918361 5.282253 2.184205 6.506818 3.446776 6.074600 1.093772 6.623855 2.176812 5.588458 4.866635 6.360308 6.370094 4.920112 6.025745 5.014817 5.195247 2.500963 7.230960 4.345821 6.537237 0.000000 C15H13Cl2NO2 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 0 297.0719999999998 AuxInfo=1/0/N:10,11,13,12,14,15,17,16,18,7,8,9,19,20,6,1,2,5,3,4/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(16,17)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:33ClClO1O1NCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s6;s7;s8;s9;s8;s9;s11;s12;s13;s14;s1s15s17;s2s16s18;s6;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3350338 0.1590074 0.1186663 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= 59797 LenC2= 10283 LenP2D= 32928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 6.66D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1702.99717229151 -1702.98426670397 0.012905587542 -1703.39789245206 -0.413625748089 -1703.24102535192 0.156867100137 -1703.40213650873 -0.161111156811 -1703.44617226259 -0.044035753855 -1703.44898068745 -0.002808424863 -1703.44998275343 -0.001002065983 -1703.45000198137 -0.000019227935 -1703.45033317779 -0.000331196420 -1703.45033281449 0.000000363303 -1703.45033363552 -0.000000821038 -1703.45033357611 0.000000059415 -1703.45033405498 -0.000000478868 -1703.45033417698 -0.000000122006 -1703.45033417749 -0.000000000510 -1703.45033417767 -0.000000000173 -1703.45033417766 0.000000000006 -1703.45033418 18 1.697074547408e+03 -7.373525140011e+03 2.291405646589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467166. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.13D+02 1.01D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 4.86D+02 7.96D+00. 99 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.05D+00 1.11D-01. 99 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 8.48D-04 3.27D-03. 82 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.56D-07 2.89D-05. 17 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.63D-11 3.01D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.18D-15 6.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 498 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.760 3.583 167.859 13.844 6.947 160.758 408.393 5.765 278.063 53.452 24.195 409.411 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2985.900S Thu Oct 5 10:44:51 2017 -100.71485 -100.70842 -18.81326 -18.81316 -14.21332 -9.98473 -9.98389 -9.97682 -9.95150 -9.94644 -9.94023 -9.93852 -9.93812 -9.93657 -9.93530 -9.93136 -9.93116 -9.92994 -9.92886 -9.92013 -9.19385 -9.18743 -7.01964 -7.01320 -7.00591 -7.00550 -6.99949 -6.99910 -1.12008 -0.96735 -0.83007 -0.82077 -0.80266 -0.77339 -0.76765 -0.71660 -0.70854 -0.70156 -0.68258 -0.64796 -0.63003 -0.58626 -0.57610 -0.55706 -0.55088 -0.52920 -0.49297 -0.48681 -0.48235 -0.46741 -0.45384 -0.44518 -0.43567 -0.43212 -0.42683 -0.41680 -0.40595 -0.39942 -0.39637 -0.38419 -0.37658 -0.36736 -0.36244 -0.35955 -0.34882 -0.34307 -0.33681 -0.32717 -0.32166 -0.30121 -0.29340 -0.28069 -0.28033 -0.27406 -0.26038 -0.25702 -0.25084 -0.24914 -0.23717 -0.22554 -0.13497 -0.07070 -0.06971 -0.06108 -0.05300 -0.02654 -0.02026 0.03624 0.06140 0.06503 0.07214 0.07624 0.07919 0.08929 0.09770 0.11007 0.12120 0.12762 0.12975 0.13415 0.13972 0.14053 0.14535 0.15163 0.16131 0.16456 0.17546 0.18910 0.19017 0.19945 0.21093 0.22095 0.22759 0.23706 0.23914 0.24634 0.25096 0.26884 0.27944 0.28173 0.28535 0.29567 0.29895 0.30744 0.31908 0.32009 0.32477 0.32595 0.33340 0.34026 0.35533 0.35701 0.36173 0.37239 0.37347 0.37659 0.38450 0.39034 0.39812 0.40219 0.40568 0.41026 0.41671 0.43457 0.43905 0.44566 0.45081 0.46801 0.47824 0.48839 0.50404 0.50631 0.51353 0.51714 0.54121 0.54745 0.56567 0.57597 0.58608 0.59500 0.60132 0.61074 0.61494 0.62110 0.63329 0.66674 0.67141 0.67654 0.67908 0.68610 0.69189 0.71613 0.72044 0.72599 0.73601 0.75063 0.77101 0.78390 0.79578 0.80020 0.84399 0.87344 0.87955 0.88567 0.90306 0.92174 0.92605 0.94891 0.96038 0.96493 0.98879 1.00984 1.02947 1.04125 1.04808 1.06555 1.08422 1.09849 1.12705 1.13483 1.14619 1.17757 1.18995 1.22505 1.24336 1.27370 1.28631 1.34755 1.40580 1.44670 1.46519 1.48836 1.62073 1.72906 5.86357 5.86997 5.89494 5.89887 5.90118 5.90545 8.79351 8.80211 22.25208 22.34638 22.48522 22.52646 22.53859 22.54730 22.55411 22.60835 22.61868 22.64220 22.67925 22.68804 22.69363 22.75101 22.77296 31.26493 41.45011 41.53662 217.69494 217.70379 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 33 Cl Cl O 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 H H -0.050472 -0.046549 -0.204207 -0.207055 0.152988 -0.429527 -0.134576 0.523600 0.535022 -0.698164 -0.408340 -0.440387 -0.393772 -0.368495 -0.210121 -0.207658 -0.229971 -0.212910 -0.116750 -0.118686 0.261898 0.262178 0.242687 0.234016 0.247148 0.238607 0.243783 0.249835 0.254402 0.256709 0.258735 0.258399 0.257634 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 Cl Cl O O N C C C C C C C C C C C C C C C -0.050472 -0.046549 -0.204207 -0.207055 0.152988 -0.167629 0.127602 0.523600 0.535022 0.025687 -0.169733 -0.196604 -0.143938 -0.114093 0.046588 0.051077 0.028428 0.044724 -0.116750 -0.118686 0.00000 1.32856477e+00 -2.34223411e-04 7.30949985e-02 2.50760488e+02 3.58276648e+00 1.67858696e+02 1.38440398e+01 6.94688822e+00 1.60758052e+02 -5.3143 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