Gaussian 09 GINC-KIMIK2071 CBGUSER 000295212 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 297.0719999999998 0 1 AuxInfo=1/0/N:10,18,19,13,16,17,8,9,11,7,20,14,15,6,12,2,1,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33ClClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s3;s4s5s11;s8;s1s9s13;s3;s15;s15;s16;s17;s2s18s19;s5;s8;s9;s10;s10;s10;s11;s11;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5403.inp" -scrdir="/scratch/" chk=000295212.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 000295212 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 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 13 13 15 15 16 16 17 17 18 18 19 19 14 20 11 15 12 6 12 21 7 8 9 10 13 22 14 23 24 25 26 12 27 28 14 29 16 17 18 30 19 31 20 32 20 33 1.7257 1.7222 1.4403 1.3887 1.2163 1.4339 1.3953 1.0284 1.4229 1.4055 1.3991 1.494 1.3957 1.0979 1.3966 1.0908 1.1004 1.1005 1.0996 1.5337 1.1061 1.1115 1.3938 1.0905 1.3985 1.4092 1.3991 1.0882 1.3911 1.0887 1.3959 1.0919 1.4022 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 12 5 5 7 6 6 9 6 6 13 7 7 14 7 7 7 24 24 25 3 3 3 12 12 27 4 4 5 8 8 14 1 1 9 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 2 2 18 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 15 12 21 21 7 8 8 9 10 10 13 22 22 14 23 23 24 25 26 25 26 26 12 27 28 27 28 28 5 11 11 14 29 29 9 13 13 16 17 17 18 30 30 19 31 31 20 32 32 20 33 33 18 19 19 118.3295 125.9026 116.4194 117.581 118.5817 121.077 120.3382 118.7573 121.9087 119.3338 120.3349 120.3016 119.3628 119.7964 120.2415 119.9619 112.2066 111.7386 111.8352 106.0984 106.2012 108.4193 112.6595 111.5331 101.8628 110.8035 110.5846 109.0255 124.9871 120.44 114.5537 118.8412 120.3064 120.8523 118.8732 119.1963 121.9305 125.3492 112.162 122.4713 118.3942 121.9271 119.6776 118.5876 119.8117 121.5989 119.3527 120.1245 120.5226 119.1451 120.5319 120.3228 119.1186 118.8325 122.0489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 12 12 21 21 6 6 21 21 5 5 8 8 5 5 7 7 6 6 10 10 6 6 6 9 9 9 6 6 22 22 7 7 23 23 3 3 27 27 28 28 8 8 29 29 3 3 17 17 3 3 16 16 15 15 30 30 15 15 31 31 16 16 32 32 17 17 33 33 3 3 3 3 3 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 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 15 15 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 12 27 28 16 17 7 8 7 8 4 11 4 11 9 10 9 10 13 22 13 22 14 23 14 23 24 25 26 24 25 26 14 29 14 29 1 13 1 13 4 5 4 5 4 5 1 9 1 9 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 2 19 2 19 2 18 2 18 81.0461 -44.2974 -160.4638 -11.2385 170.2581 169.9023 -10.7393 -6.4133 172.9451 2.6206 -178.9779 178.8979 -2.7006 178.9136 -1.2476 -0.4497 179.3891 -179.066 1.2307 0.2812 -179.4222 0.2857 -179.8703 -179.5574 0.2867 -177.7462 -58.7202 63.0297 2.0917 121.1177 -117.1324 0.0539 -179.9499 179.7601 -0.2438 179.9782 0.0482 0.1338 -179.7962 -160.5221 20.9969 -34.7831 146.7359 86.2276 -92.2534 179.8484 -0.2218 -0.1477 179.782 -178.3939 1.2384 -0.0368 179.5954 178.5009 -1.9764 -0.0521 179.4706 0.1152 179.9649 -179.5255 0.3241 0.0605 179.8603 -179.4533 0.3465 179.9057 -0.1092 0.0566 -179.9583 -179.9959 0.019 0.2039 -179.7812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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= 10071 LenP2D= 31884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.80D-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 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00483 0.00940 0.01330 0.01495 0.01502 0.01728 0.01758 0.01898 0.02013 0.02023 0.02080 0.02087 0.02094 0.02098 0.02111 0.02112 0.02117 0.02122 0.02129 0.02148 0.02154 0.02154 0.02160 0.02605 0.03457 0.05882 0.07047 0.07253 0.07438 0.11908 0.14887 0.14958 0.15517 0.15991 0.16000 0.16000 0.16000 0.16001 0.16022 0.16037 0.16062 0.16149 0.18223 0.22088 0.22425 0.22924 0.23193 0.23364 0.23813 0.24601 0.24748 0.24996 0.25001 0.25021 0.25359 0.26690 0.28220 0.29638 0.32511 0.32799 0.33101 0.33203 0.33261 0.33630 0.33686 0.33741 0.33973 0.34611 0.34665 0.34741 0.34868 0.35137 0.35253 0.36634 0.40238 0.40581 0.41331 0.41550 0.42192 0.43053 0.43640 0.45106 0.45165 0.45734 0.45928 0.46226 0.46425 0.46762 0.49590 0.51644 0.54984 0.89413 RFO step: Lambda=-4.36589464D-08. 1 2 0.00093729 0.00000061 0.00000049 0.00000001 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 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 3.44992 3.44490 2.78085 2.67937 2.39389 2.69183 2.61356 1.93919 2.70419 2.68238 2.67079 2.87132 2.66552 2.06271 2.66018 2.06765 2.08211 2.09436 2.09440 2.91801 2.08697 2.08532 2.65596 2.06642 2.67477 2.67417 2.67310 2.06701 2.66290 2.06719 2.65740 2.06658 2.66569 2.06663 2.05602 2.24826 2.04318 1.99130 2.05143 2.12688 2.10488 2.06755 2.11873 2.09690 2.09686 2.08287 2.10345 2.09777 2.09012 2.09529 1.93287 1.95544 1.95499 1.86797 1.86780 1.88024 1.98697 1.95253 1.82767 1.89748 1.89976 1.89610 2.20959 2.09163 1.98129 2.07603 2.09972 2.10744 2.07505 2.08485 2.12329 2.17020 2.00585 2.10707 2.08230 2.12613 2.07466 2.09279 2.07965 2.11070 2.08488 2.09574 2.10254 2.07717 2.10235 2.10364 2.08157 2.07947 2.12215 1.45140 -0.70835 -2.75885 -0.19511 2.95845 3.09227 -0.04738 -0.01535 3.12818 0.03242 3.13422 3.14087 -0.04051 -3.13985 -0.00075 -0.00017 3.13893 3.13867 -0.00091 -0.00092 -3.14050 0.00117 3.14016 -3.13796 0.00103 -3.12339 -1.03921 1.07612 0.01566 2.09984 -2.06801 0.00100 -3.14140 3.14056 -0.00184 3.13940 -0.00111 0.00042 -3.14009 -2.85006 0.32836 -0.66079 2.51763 1.40183 -1.70293 -3.14050 0.00001 0.00190 -3.14078 -3.13322 -0.00625 -0.00425 3.12272 3.13010 -0.02173 0.00000 3.13135 0.00459 3.13929 -3.12281 0.01189 0.00384 3.13753 -3.12733 0.00636 3.14089 -0.00075 0.00622 -3.13542 3.13805 -0.00349 0.00437 -3.13718 -0.00004 -0.00002 -0.00003 -0.00002 0.00004 -0.00004 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00006 0.00003 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00004 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00007 0.00003 0.00005 -0.00008 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00006 -0.00004 -0.00002 -0.00004 -0.00003 0.00003 0.00007 0.00002 -0.00004 -0.00007 -0.00001 0.00009 -0.00001 -0.00004 0.00005 0.00002 0.00001 -0.00004 0.00005 -0.00003 -0.00002 0.00005 0.00004 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0.00000 0.00010 0.00006 0.00001 -0.00001 0.00012 0.00010 -0.00005 -0.00003 -0.00001 0.00001 0.00002 0.00005 0.00004 0.00006 0.00000 -0.00002 -0.00002 -0.00004 -0.00015 -0.00011 -0.00006 -0.00001 0.00006 -0.00013 -0.00001 0.00004 0.00001 -0.00001 -0.00007 0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00010 -0.00003 -0.00002 0.00000 0.00002 0.00005 -0.00007 -0.00008 0.00000 -0.00005 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00006 -0.00003 0.00021 -0.00018 0.00007 0.00001 -0.00007 0.00003 -0.00003 0.00000 0.00003 0.00006 -0.00010 0.00006 -0.00005 -0.00001 -0.00004 -0.00014 0.00007 0.00022 -0.00004 -0.00005 -0.00018 0.00006 0.00009 -0.00001 -0.00003 0.00009 -0.00001 0.00000 0.00001 0.00005 -0.00006 0.00000 0.00004 0.00006 -0.00010 -0.00001 0.00007 -0.00005 0.00003 0.00005 -0.00008 0.00002 0.00007 -0.00009 0.00003 -0.00006 0.00003 0.00005 -0.00003 -0.00002 0.00006 0.00001 -0.00007 0.00048 0.00059 0.00040 -0.00144 -0.00131 -0.00014 -0.00005 -0.00012 -0.00004 0.00016 0.00028 0.00015 0.00027 0.00014 -0.00001 0.00006 -0.00009 -0.00014 0.00017 -0.00005 0.00026 -0.00001 -0.00001 0.00013 0.00014 -0.00198 -0.00183 -0.00195 -0.00213 -0.00198 -0.00210 0.00000 0.00007 -0.00031 -0.00025 -0.00004 -0.00003 -0.00004 -0.00004 -0.00001 -0.00012 -0.00007 -0.00019 0.00001 -0.00011 0.00004 0.00004 -0.00002 -0.00002 0.00005 -0.00008 -0.00009 -0.00021 -0.00003 -0.00005 0.00009 0.00007 0.00002 -0.00001 0.00014 0.00011 -0.00003 -0.00005 -0.00001 -0.00003 0.00003 0.00004 0.00005 0.00007 -0.00002 -0.00003 0.00000 -0.00002 3.44977 3.44479 2.78079 2.67936 2.39394 2.69170 2.61355 1.93923 2.70421 2.68237 2.67072 2.87134 2.66549 2.06271 2.66018 2.06768 2.08209 2.09434 2.09440 2.91811 2.08694 2.08530 2.65596 2.06644 2.67482 2.67410 2.67303 2.06701 2.66285 2.06721 2.65740 2.06660 2.66568 2.06665 2.05597 2.24823 2.04339 1.99113 2.05150 2.12688 2.10480 2.06758 2.11870 2.09690 2.09689 2.08293 2.10336 2.09782 2.09007 2.09529 1.93282 1.95530 1.95505 1.86818 1.86776 1.88019 1.98679 1.95259 1.82776 1.89747 1.89973 1.89619 2.20958 2.09163 1.98130 2.07608 2.09966 2.10744 2.07509 2.08490 2.12319 2.17019 2.00592 2.10701 2.08233 2.12617 2.07459 2.09281 2.07972 2.11061 2.08491 2.09568 2.10257 2.07722 2.10231 2.10363 2.08163 2.07948 2.12207 1.45188 -0.70776 -2.75845 -0.19654 2.95714 3.09213 -0.04744 -0.01548 3.12814 0.03258 3.13450 3.14102 -0.04024 -3.13971 -0.00076 -0.00012 3.13883 3.13854 -0.00074 -0.00096 -3.14024 0.00115 3.14015 -3.13783 0.00117 -3.12538 -1.04104 1.07417 0.01353 2.09786 -2.07011 0.00099 -3.14133 3.14024 -0.00209 3.13937 -0.00114 0.00038 -3.14013 -2.85007 0.32823 -0.66086 2.51745 1.40184 -1.70304 -3.14046 0.00005 0.00188 -3.14080 -3.13317 -0.00633 -0.00433 3.12251 3.13007 -0.02179 0.00009 3.13142 0.00461 3.13928 -3.12267 0.01200 0.00380 3.13748 -3.12734 0.00633 3.14091 -0.00071 0.00627 -3.13536 3.13803 -0.00353 0.00436 -3.13720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.003617 0.000937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.967488e-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 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 13 13 15 15 16 16 17 17 18 18 19 19 14 20 11 15 12 6 12 21 7 8 9 10 13 22 14 23 24 25 26 12 27 28 14 29 16 17 18 30 19 31 20 32 20 33 1.8256 1.823 1.4716 1.4179 1.2668 1.4245 1.383 1.0262 1.431 1.4195 1.4133 1.5194 1.4105 1.0915 1.4077 1.0942 1.1018 1.1083 1.1083 1.5441 1.1044 1.1035 1.4055 1.0935 1.4154 1.4151 1.4145 1.0938 1.4091 1.0939 1.4062 1.0936 1.4106 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 12 5 5 7 6 6 9 6 6 13 7 7 14 7 7 7 24 24 25 3 3 3 12 12 27 4 4 5 8 8 14 1 1 9 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 2 2 18 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 15 12 21 21 7 8 8 9 10 10 13 22 22 14 23 23 24 25 26 25 26 26 12 27 28 27 28 28 5 11 11 14 29 29 9 13 13 16 17 17 18 30 30 19 31 31 20 32 32 20 33 33 18 19 19 117.8015 128.816 117.0655 114.0934 117.5384 121.861 120.6005 118.4619 121.3943 120.1436 120.1413 119.3396 120.5191 120.1931 119.7552 120.0515 110.745 112.0385 112.0125 107.0267 107.0172 107.7298 113.845 111.8718 104.7179 108.7176 108.8483 108.6388 126.6001 119.8418 113.5195 118.9479 120.3048 120.7472 118.8918 119.4528 121.6553 124.3436 114.9268 120.726 119.3073 121.8181 118.8695 119.908 119.1549 120.9344 119.4547 120.0773 120.4667 119.013 120.4555 120.5299 119.2652 119.1448 121.59 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 12 12 21 21 6 6 21 21 5 5 8 8 5 5 7 7 6 6 10 10 6 6 6 9 9 9 6 6 22 22 7 7 23 23 3 3 27 27 28 28 8 8 29 29 3 3 17 17 3 3 16 16 15 15 30 30 15 15 31 31 16 16 32 32 17 17 33 3 3 3 3 3 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 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 15 15 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 12 27 28 16 17 7 8 7 8 4 11 4 11 9 10 9 10 13 22 13 22 14 23 14 23 24 25 26 24 25 26 14 29 14 29 1 13 1 13 4 5 4 5 4 5 1 9 1 9 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 2 19 2 19 2 18 2 83.1592 -40.5854 -158.0705 -11.1787 169.5068 177.1738 -2.7148 -0.8797 179.2317 1.8575 179.5777 179.9588 -2.321 -179.8999 -0.0428 -0.0099 179.8472 179.8327 -0.0523 -0.0525 -179.9375 0.0669 179.9179 -179.792 0.059 -178.9573 -59.5426 61.6571 0.8974 120.3121 -118.4882 0.057 -179.989 179.9406 -0.1054 179.8746 -0.0636 0.0241 -179.9141 -163.2966 18.8134 -37.8603 144.2497 80.3191 -97.571 -179.9374 0.0005 0.1088 -179.9533 -179.5201 -0.3583 -0.2433 178.9185 179.3413 -1.2452 -0.0002 179.4133 0.263 179.868 -178.9237 0.6813 0.2198 179.7673 -179.1831 0.3644 179.9596 -0.0431 0.3562 -179.6464 179.7973 -0.2001 0.2501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:10,18,19,13,16,17,8,9,11,7,20,14,15,6,12,2,1,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33ClClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s3;s4s5s11;s8;s1s9s13;s3;s15;s15;s16;s17;s2s18s19;s5;s8;s9;s10;s10;s10;s11;s11;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.887219 0.000000 8.579601 5.851792 0.000000 6.783530 7.860675 3.579096 0.000000 5.937227 7.055076 2.710719 2.317823 0.000000 4.503568 7.735832 4.111273 2.938627 1.433943 0.000000 3.997955 7.768724 4.795921 4.337300 2.456252 1.422919 0.000000 3.988601 8.666792 5.113646 2.809190 2.472279 1.405470 2.453636 0.000000 2.693738 8.734882 6.181843 5.283052 3.730663 2.428495 1.399065 2.805966 0.000000 5.185578 7.122302 4.472540 5.137838 2.898777 2.550334 1.494037 3.833761 2.497507 0.000000 8.309178 6.755284 1.440295 2.392003 2.465299 3.846095 4.894696 4.502070 6.193014 5.001200 0.000000 6.863746 7.164478 2.475635 1.216253 1.395309 2.519851 3.771118 2.986552 4.941070 4.274283 1.533712 0.000000 2.695781 9.537362 6.432209 4.134409 3.747468 2.429967 2.829194 1.395695 2.439740 4.323028 5.892022 4.379800 0.000000 1.725693 9.552371 6.862206 5.184750 4.211609 2.777883 2.418664 2.401534 1.396639 3.781948 6.592059 5.166223 1.393786 0.000000 8.806956 4.470607 1.388734 4.180493 3.315025 4.537888 5.061439 5.563690 6.398219 4.624219 2.429275 3.193107 6.801544 7.137214 0.000000 8.619366 3.993186 2.476181 3.962104 3.590816 4.602604 5.235498 5.399481 6.442531 5.068171 2.893705 3.284633 6.576653 7.010018 1.398455 0.000000 9.548437 3.986016 2.321836 5.530950 4.327467 5.458347 5.678453 6.636922 6.998972 4.883763 3.654019 4.467971 7.793349 7.929032 1.409208 2.461221 0.000000 9.205747 2.693427 3.715611 5.212603 4.755730 5.573516 5.989233 6.370830 7.083323 5.695765 4.287580 4.609989 7.407137 7.705363 2.402879 1.399057 2.820639 0.000000 10.072761 2.694692 3.611209 6.475383 5.326357 6.290701 6.374069 7.438924 7.586567 5.529583 4.826396 5.507122 8.496204 8.541761 2.407752 2.825980 1.391143 2.447889 0.000000 9.900430 1.722228 4.130578 6.323110 5.486362 6.323780 6.499412 7.305322 7.612281 5.890283 5.058886 5.545118 8.307083 8.425481 2.748380 2.412615 2.408616 1.395950 1.402190 0.000000 6.448676 6.643791 2.246482 3.199855 1.028404 2.103826 2.595928 3.368457 3.986334 2.461965 2.555507 2.081649 4.529631 4.749760 2.853286 3.468072 3.611307 4.567922 4.672393 5.053801 0.000000 4.853444 8.884140 5.075076 2.087334 2.714213 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1.06090 1.12775 0.39079 0.32024 0.28292 1.15913 0.83111 0.81982 0.76435 1.02356 1.08560 1.00966 0.24985 0.36176 0.17319 1.17434 0.81398 0.75950 0.34620 0.81312 0.83863 0.93483 0.00931 0.11107 -0.11090 1.17433 0.81395 0.75429 0.36264 0.88484 0.82797 0.89412 -0.00721 0.13110 -0.17919 1.17433 0.81404 0.75247 0.54129 0.87265 0.80800 0.95749 0.06029 0.15893 0.17096 1.17433 0.81399 0.74998 0.52739 0.87986 0.82609 0.93282 0.10137 0.16860 0.20885 1.17414 0.81429 0.72142 0.73952 0.92731 0.91804 0.90954 0.23049 0.19835 0.21983 1.17436 0.81402 0.74496 0.67664 0.89433 0.96385 0.75724 0.13432 0.22043 0.08865 1.17446 0.81408 0.79026 0.24590 0.86658 0.81068 0.84121 0.07856 0.10741 0.10779 1.17434 0.81404 0.75030 0.53113 0.89156 0.83372 0.90935 0.11592 0.20764 0.01777 1.17436 0.81396 0.75382 0.60477 0.80821 0.84323 0.95120 0.02566 0.15859 0.02356 1.17442 0.81404 0.77783 0.27397 0.80953 0.87910 0.86510 0.11305 -0.07255 -0.01592 1.17428 0.81413 0.74972 0.50386 0.85596 0.89821 0.90258 0.17839 0.03962 0.20427 1.17433 0.81409 0.75137 0.53885 0.83010 0.94221 0.86728 0.15956 0.19291 0.11290 1.17436 0.81405 0.75178 0.52740 0.82204 0.94421 0.86090 0.11990 0.16812 0.01798 1.17437 0.81409 0.75436 0.50031 0.83483 0.89787 0.89444 0.17783 -0.05963 0.18501 1.17434 0.81402 0.75204 0.61123 0.83809 0.89661 0.87261 0.14313 0.00328 0.07231 0.48647 0.14577 0.50189 0.19071 0.51473 0.22587 0.51110 0.24006 0.50890 0.24658 0.51077 0.25730 0.50787 0.24704 0.50660 0.23045 0.51345 0.23026 0.51507 0.21569 0.51270 0.21948 0.51230 0.22968 0.51310 0.22827 -1.5544 2.8768 -1.0129 3.4232 -147.2287 -126.9891 -129.9185 0.5275 -4.5379 -4.1861 -12.5166 7.7230 4.7936 0.5275 -4.5379 -4.1861 -98.0967 36.1802 32.1422 -36.2872 37.9518 42.3772 -17.3406 28.7079 29.9774 2.7566 -10048.3675 -1279.4486 -1984.6101 447.9948 -350.4778 472.2327 -237.4566 -460.4113 -225.6104 -1796.1581 -1796.2892 -498.4627 -203.1183 -107.6910 90.2439 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:10,18,19,13,16,17,8,9,11,7,20,14,15,6,12,2,1,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33ClClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s3;s4s5s11;s8;s1s9s13;s3;s15;s15;s16;s17;s2s18s19;s5;s8;s9;s10;s10;s10;s11;s11;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.183401 0.000000 8.674645 6.035817 0.000000 7.043001 8.113018 3.677187 0.000000 6.052962 7.278242 2.725748 2.367855 0.000000 4.629142 7.973010 4.105605 3.032826 1.424454 0.000000 4.117709 8.070060 4.727954 4.438278 2.441658 1.430998 0.000000 4.109772 8.844980 5.164512 2.935674 2.485665 1.419453 2.476005 0.000000 2.792468 9.024143 6.132523 5.413293 3.729983 2.443959 1.413321 2.827197 0.000000 5.326825 7.498018 4.324607 5.212549 2.881299 2.573279 1.519439 3.875271 2.542232 0.000000 8.447849 6.919576 1.471561 2.436368 2.449826 3.839750 4.847107 4.561657 6.175400 4.887056 0.000000 7.027082 7.376308 2.527270 1.266790 1.383034 2.532118 3.771303 3.043816 4.967167 4.243219 1.544146 0.000000 2.798490 9.719844 6.476552 4.286700 3.767694 2.452587 2.856202 1.410533 2.456349 4.375591 5.960421 4.451639 0.000000 1.825618 9.785822 6.864353 5.339644 4.227562 2.803560 2.445455 2.425706 1.407705 3.837126 6.626343 5.224843 1.405475 0.000000 8.940536 4.621866 1.417860 4.319780 3.369817 4.581753 5.074664 5.630881 6.418282 4.596226 2.474291 3.278319 6.866676 7.183125 0.000000 8.814754 4.113585 2.505620 4.092555 3.640196 4.675132 5.325539 5.469122 6.543400 5.155646 2.915691 3.357431 6.663495 7.111480 1.415425 0.000000 9.659183 4.107217 2.388329 5.688836 4.424652 5.524857 5.706916 6.714425 7.017797 4.879736 3.730902 4.578393 7.855663 7.967163 1.415109 2.460232 0.000000 9.434006 2.794108 3.772910 5.351669 4.840754 5.687043 6.153237 6.451353 7.252058 5.895523 4.326024 4.699144 7.507634 7.846291 2.442229 1.414546 2.830919 0.000000 10.222199 2.796030 3.695807 6.649695 5.451790 6.399667 6.481613 7.531713 7.677947 5.651726 4.911353 5.633993 8.578589 8.624424 2.444742 2.840913 1.409144 2.458776 0.000000 10.106326 1.822961 4.213376 6.489491 5.607889 6.454593 6.669266 7.400471 7.774447 6.104311 5.129142 5.664113 8.407726 8.556867 2.798906 2.436132 2.429754 1.406234 1.410620 0.000000 6.561607 6.842073 2.172910 3.218182 1.026173 2.100548 2.577610 3.385938 3.984120 2.423583 2.465596 2.030898 4.552022 4.765966 2.831160 3.446654 3.663714 4.603119 4.764677 5.138299 0.000000 4.976609 9.003397 5.153908 2.202058 2.718505 2.173629 3.458850 1.091541 3.918653 4.745100 4.273243 2.739653 2.178260 3.421458 5.669820 5.390137 6.895267 6.441744 7.741160 7.526956 3.732724 0.000000 2.911483 9.335780 6.804376 6.454560 4.612889 3.440307 2.174761 3.921260 1.094155 2.743623 7.019432 5.917494 3.442075 2.172891 7.023457 7.228112 7.440297 7.828168 8.019600 8.192259 4.688324 5.012753 0.000000 5.224847 7.949223 5.327935 6.272175 3.967455 3.481428 2.169942 4.645804 2.626508 1.101803 5.974201 5.337277 4.870084 4.031780 5.503558 6.060526 5.596761 6.650841 6.226995 6.715293 3.516637 5.608431 2.363119 0.000000 6.022781 6.395222 3.798964 5.163787 2.874250 2.908892 2.191061 4.248859 3.288266 1.108287 4.561669 4.112592 4.901893 4.498615 3.776234 4.299226 3.952425 4.906028 4.601909 5.027763 2.254407 5.002189 3.521953 1.776906 0.000000 6.011433 7.943605 4.008054 5.217147 2.901273 2.922340 2.190755 4.259143 3.277393 1.108308 4.604065 4.164615 4.904100 4.492282 4.562324 5.367607 4.810982 6.259448 5.785110 6.427189 2.276441 5.017425 3.503714 1.776816 1.790186 0.000000 9.127774 6.696892 2.143823 2.623360 3.295446 4.606938 5.699361 5.145071 6.982946 5.811837 1.104376 2.167607 6.545916 7.327447 2.672897 2.713978 3.984022 4.042381 4.984711 4.987714 3.418706 4.690503 7.862756 6.894499 5.378394 5.628798 0.000000 8.888786 7.864660 2.051423 2.884114 3.010457 4.344078 5.325118 5.027297 6.638107 5.329822 1.103505 2.168661 6.407968 7.082456 3.319525 3.959383 4.392216 5.353732 5.679779 6.058235 2.989092 4.706722 7.468626 6.397396 5.165936 4.837185 1.793419 0.000000 2.935054 10.492382 7.336966 4.717165 4.658778 3.445560 3.949686 2.177606 3.446614 5.469047 6.672757 5.131793 1.093503 2.177748 7.728344 7.411456 8.789064 8.236072 9.490009 9.225233 5.519538 2.516631 4.342664 5.941216 5.976357 5.978791 7.157069 7.093937 0.000000 8.455490 4.960006 2.802412 3.246609 3.353964 4.334706 5.230801 4.883710 6.387963 5.366102 2.630116 2.786794 6.113427 6.751834 2.198264 1.093813 3.460699 2.165973 3.934454 3.420670 3.473607 4.631985 7.195611 6.339601 4.659463 5.599947 2.249862 3.712333 6.752543 0.000000 9.960266 4.979240 2.567078 6.153966 4.717794 5.831590 5.896602 7.110999 7.226434 4.886121 4.022748 4.964416 8.242569 8.272610 2.169670 3.442832 1.093912 3.924605 2.183379 3.430653 3.824144 7.347149 7.574906 5.538171 4.083090 4.605590 4.448703 4.443796 9.220417 4.356902 0.000000 9.573237 2.924519 4.675526 5.618828 5.408928 6.113378 6.649411 6.680177 7.627915 6.578548 4.991998 5.183386 7.657380 8.071039 3.436053 2.178857 3.924479 1.093588 3.447555 2.175526 5.339647 6.596832 8.237316 7.314182 5.622852 7.048224 4.569535 6.053873 8.279091 2.490780 5.018191 0.000000 10.918010 2.927103 4.565762 7.690111 6.358049 7.257945 7.186547 8.450824 8.339679 6.195930 5.871952 6.631159 9.444775 9.377141 3.439477 3.934500 2.178053 3.447334 1.093616 2.180176 5.588693 8.727464 8.564823 6.629839 5.155590 6.297329 5.992021 6.557764 10.390214 5.027989 2.525807 4.347259 0.000000 0.4301973 0.1165118 0.1034200 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= 228 229 229 229 229 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= 10014 LenP2D= 31573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.35D-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= 225 225 225 226 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1703.16466098782 -1703.15397285467 0.010688133154 -1703.38090499399 -0.226932139316 -1703.40753535508 -0.026630361092 -1703.52094062873 -0.113405273655 -1703.52249152143 -0.001550892693 -1703.52358698862 -0.001095467189 -1703.52373442008 -0.000147431462 -1703.52373938900 -0.000004968924 -1703.52384886383 -0.000109474826 -1703.52385089994 -0.000002036109 -1703.52384983900 0.000001060938 -1703.52385158665 -0.000001747648 -1703.52385162661 -0.000000039961 -1703.52385162835 -0.000000001743 -1703.52385162848 -0.000000000129 -1703.52385162842 0.000000000060 -1703.52385163 17 1.698169965609e+03 -7.333613903210e+03 2.271068376262e+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. -6.11560678e-01 1.13182166e+00 -3.98508223e-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 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 0.039331371 -0.022063805 -0.013387591 -0.027610862 -0.028431805 -0.027429188 0.002363127 0.012230238 -0.002240608 0.019260827 -0.038035966 0.057915197 0.002496590 -0.001009166 -0.005065180 -0.010548650 0.007774011 0.001787596 -0.000709992 0.000204138 0.001326344 -0.001641599 -0.002418349 0.017061358 0.000234878 0.000390360 -0.001713716 -0.005882624 0.004405392 -0.008629345 0.001209282 0.012658250 0.005134133 -0.016389633 0.033636866 -0.050172056 0.001203210 -0.002187871 0.004109018 -0.017994889 0.010011418 0.006315397 -0.000508021 0.010810372 -0.007771229 0.003139749 -0.001757893 0.006601425 -0.000377062 -0.001464924 0.000320683 -0.000910854 -0.006733145 0.002343409 -0.003665717 0.003580339 -0.006883168 0.014108772 0.014094596 0.014164735 -0.001569347 -0.001511885 0.005286285 0.000741957 0.000894895 -0.006029999 0.000295269 0.000204868 -0.002175741 0.002261235 -0.001049067 -0.000138300 -0.005429218 0.000092741 0.000351792 -0.002201075 0.005893164 0.000901270 0.003471635 -0.001759290 0.001333619 0.002553496 -0.007172320 0.004273617 0.001495318 -0.001138325 0.001129169 0.001891376 -0.001586698 0.002657042 0.001049686 0.002799319 0.000359253 -0.000469676 -0.001349949 -0.000235985 -0.001198560 -0.000010510 -0.001499235 0.057915197 0.012846985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1703.54206882904 -1703.54209387542 -0.000025046377 -1703.54209364302 0.000000232397 -1703.54209397156 -0.000000328539 -1703.54209399551 -0.000000023944 -1703.54209400306 -0.000000007552 -1703.54209400339 -0.000000000334 -1703.54209400348 -0.000000000089 -1703.54209400346 0.000000000019 -1703.54209400 9 1.697120541235e+03 -7.276806963227e+03 2.243179269344e+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 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-0.00845 0.07252 -0.00372 -0.00506 -0.04683 0.01282 -0.05688 0.00091 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 0.97458 1.01037 1.08750 0.92852 1.78822 1.79813 1.80121 0.22862 0.22805 0.22747 0.73643 0.86038 0.90327 0.69637 0.89131 0.93488 0.74383 1.22402 0.97457 1.01044 1.08806 0.92833 1.79499 1.79518 1.79735 0.22824 0.22791 0.22788 0.82107 0.82688 0.85297 0.82775 0.81787 0.86468 1.13233 0.85936 0.94082 0.92059 1.19210 1.18420 1.05149 0.39818 0.37679 0.24518 1.13253 0.85917 0.97411 0.86280 1.22394 1.06026 1.09100 0.40954 0.34961 0.28220 1.15912 0.83111 0.82186 0.75472 1.02543 1.09031 1.01071 0.24021 0.36949 0.15635 1.17436 0.81401 0.76002 0.35545 0.81061 0.84049 0.92734 0.00447 0.09916 -0.11095 1.17437 0.81397 0.75258 0.39461 0.87444 0.82700 0.88430 0.00957 0.11885 -0.15306 1.17435 0.81406 0.75300 0.54741 0.86658 0.80886 0.94984 0.08225 0.15564 0.17707 1.17436 0.81402 0.75106 0.53888 0.87082 0.82365 0.92972 0.09903 0.15663 0.20636 1.17418 0.81430 0.72018 0.74961 0.92079 0.90844 0.90731 0.22665 0.19228 0.22511 1.17439 0.81403 0.74453 0.68021 0.89798 0.96247 0.74201 0.13330 0.22079 0.08902 1.17452 0.81412 0.78890 0.26153 0.85586 0.79800 0.83546 0.09699 0.12014 0.10182 1.17437 0.81407 0.75189 0.54262 0.88165 0.83616 0.90104 0.10951 0.20527 0.01526 1.17449 0.81398 0.74933 0.64476 0.77491 0.83228 0.92866 0.04065 0.14789 0.00333 1.17447 0.81406 0.77589 0.29736 0.79917 0.86066 0.86948 0.11300 -0.05049 -0.02457 1.17432 0.81415 0.75017 0.51896 0.85096 0.88653 0.89760 0.17633 0.03728 0.20672 1.17435 0.81412 0.75077 0.54875 0.82836 0.93315 0.86489 0.15641 0.18753 0.11458 1.17439 0.81408 0.75322 0.53825 0.81915 0.93714 0.85679 0.11646 0.17177 0.02133 1.17439 0.81412 0.75524 0.51478 0.83310 0.88565 0.89407 0.17204 -0.04843 0.18394 1.17448 0.81403 0.74825 0.64948 0.81113 0.86541 0.86299 0.13725 -0.00358 0.06539 0.48697 0.13460 0.50453 0.18588 0.51246 0.22899 0.51008 0.24230 0.50630 0.25328 0.50686 0.25883 0.50776 0.24227 0.50851 0.22011 0.51105 0.23197 0.51264 0.22291 0.51031 0.22743 0.51064 0.22970 0.51096 0.22843 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 -0.063147 -0.052043 -0.301041 -0.245160 -0.459300 0.325031 0.303384 -0.329049 -0.364538 -0.838859 -0.458735 0.152654 -0.231855 -0.110283 0.370959 -0.313034 -0.372914 -0.202573 -0.178905 -0.124837 0.378428 0.309591 0.258553 0.247615 0.240419 0.234318 0.249969 0.271379 0.256982 0.264455 0.262260 0.259663 0.260610 0.00000 -6.40279881e-01 1.21660933e+00 -4.65608192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6274 3.0923 -1.1835 3.6894 -150.6704 -127.8211 -132.1310 0.4587 -4.6521 -6.0186 -13.7962 9.0531 4.7432 0.4587 -4.6521 -6.0186 -99.0628 45.6940 22.8961 -32.9099 49.2732 47.4957 -19.8064 32.0742 34.0385 1.3654 -10638.9058 -1383.5070 -2026.9722 422.9264 -345.7930 443.6311 -248.5767 -455.6937 -250.8118 -1895.5893 -1868.1311 -511.3441 -234.1457 -104.7588 74.8460 0 -1703.542094 4.499E-9 1.812E-5 -10.2571733,6.7307445,3.5264288,0.3410062,-3.4586881,-4.4746526 C01[X(C15H13Cl2N1O2)] -0.6402799 1.2166093 -0.4656082 @ -0.000030144 0.000018312 0.000010364 0.000012327 0.000011074 0.000015573 0.000022330 -0.000015465 0.000004395 0.000012850 -0.000016984 0.000032662 0.000055571 -0.000028154 0.000001155 -0.000042740 0.000025945 0.000016232 0.000030109 -0.000033640 -0.000006021 0.000021161 0.000024626 -0.000010932 -0.000022299 -0.000003907 0.000011184 -0.000019262 -0.000005894 -0.000032091 -0.000058959 0.000010625 0.000009063 -0.000001517 0.000024929 -0.000073514 -0.000004326 0.000007970 -0.000009010 0.000017148 -0.000013496 -0.000003911 -0.000003714 0.000022038 -0.000012274 -0.000013492 -0.000015558 -0.000005058 0.000013056 -0.000021022 0.000030214 0.000007412 0.000014379 0.000004061 -0.000000172 -0.000009010 0.000006002 -0.000001021 -0.000002828 0.000000088 -0.000019776 0.000022014 0.000005471 -0.000002797 -0.000012229 0.000001216 -0.000001002 0.000000391 -0.000003557 0.000013213 0.000012247 0.000014451 0.000011956 -0.000006597 0.000014985 -0.000010064 -0.000004243 -0.000004778 0.000011255 0.000001286 -0.000004874 0.000003289 0.000002466 -0.000011225 -0.000000173 0.000005446 0.000004819 0.000002074 -0.000006996 -0.000004546 -0.000008187 -0.000003456 -0.000013188 0.000005190 -0.000001862 0.000010948 0.000000703 -0.000002406 0.000002098 297.0719999999998 AuxInfo=1/0/N:10,18,19,13,16,17,8,9,11,7,20,14,15,6,12,2,1,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33ClClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s3;s4s5s11;s8;s1s9s13;s3;s15;s15;s16;s17;s2s18s19;s5;s8;s9;s10;s10;s10;s11;s11;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000295212 EM64L-G09RevD.01 16-Apr-2018 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:10,18,19,13,16,17,8,9,11,7,20,14,15,6,12,2,1,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33ClClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s3;s4s5s11;s8;s1s9s13;s3;s15;s15;s16;s17;s2s18s19;s5;s8;s9;s10;s10;s10;s11;s11;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6059.inp" -scrdir="/scratch/" chk=000295212-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295212 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| 0.000135 0.000048 0.093821 0.029707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.075805e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1632.9650427602 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:10,18,19,13,16,17,8,9,11,7,20,14,15,6,12,2,1,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33ClClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s3;s4s5s11;s8;s1s9s13;s3;s15;s15;s16;s17;s2s18s19;s5;s8;s9;s10;s10;s10;s11;s11;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.183402 0.000000 8.674645 6.035817 0.000000 7.043001 8.113018 3.677188 0.000000 6.052962 7.278242 2.725748 2.367855 0.000000 4.629141 7.973010 4.105605 3.032826 1.424454 0.000000 4.117709 8.070061 4.727954 4.438278 2.441658 1.430998 0.000000 4.109772 8.844980 5.164513 2.935674 2.485665 1.419453 2.476005 0.000000 2.792468 9.024143 6.132523 5.413292 3.729983 2.443959 1.413322 2.827197 0.000000 5.326824 7.498018 4.324608 5.212550 2.881298 2.573279 1.519439 3.875271 2.542232 0.000000 8.447849 6.919576 1.471561 2.436369 2.449826 3.839750 4.847106 4.561656 6.175400 4.887055 0.000000 7.027082 7.376308 2.527270 1.266791 1.383034 2.532117 3.771303 3.043816 4.967167 4.243219 1.544145 0.000000 2.798490 9.719844 6.476552 4.286699 3.767694 2.452586 2.856202 1.410533 2.456349 4.375591 5.960420 4.451639 0.000000 1.825618 9.785822 6.864353 5.339643 4.227562 2.803559 2.445455 2.425706 1.407705 3.837126 6.626343 5.224843 1.405475 0.000000 8.940536 4.621867 1.417860 4.319781 3.369817 4.581753 5.074664 5.630881 6.418282 4.596226 2.474291 3.278319 6.866676 7.183125 0.000000 8.814753 4.113585 2.505620 4.092555 3.640196 4.675132 5.325539 5.469122 6.543400 5.155646 2.915691 3.357430 6.663495 7.111480 1.415426 0.000000 9.659182 4.107218 2.388329 5.688836 4.424651 5.524857 5.706916 6.714425 7.017796 4.879736 3.730901 4.578392 7.855663 7.967163 1.415108 2.460232 0.000000 9.434006 2.794108 3.772910 5.351669 4.840754 5.687044 6.153238 6.451353 7.252058 5.895524 4.326024 4.699143 7.507635 7.846291 2.442229 1.414546 2.830919 0.000000 10.222199 2.796030 3.695807 6.649695 5.451790 6.399667 6.481613 7.531713 7.677948 5.651726 4.911353 5.633992 8.578589 8.624424 2.444742 2.840913 1.409144 2.458777 0.000000 10.106326 1.822961 4.213376 6.489491 5.607889 6.454594 6.669266 7.400471 7.774447 6.104311 5.129142 5.664113 8.407726 8.556868 2.798906 2.436133 2.429755 1.406235 1.410621 0.000000 6.561607 6.842074 2.172910 3.218181 1.026172 2.100549 2.577609 3.385938 3.984120 2.423583 2.465596 2.030897 4.552022 4.765966 2.831160 3.446654 3.663714 4.603119 4.764677 5.138299 0.000000 4.976610 9.003397 5.153908 2.202057 2.718505 2.173629 3.458850 1.091540 3.918653 4.745100 4.273242 2.739653 2.178260 3.421458 5.669820 5.390137 6.895266 6.441744 7.741159 7.526956 3.732723 0.000000 2.911482 9.335780 6.804376 6.454559 4.612889 3.440307 2.174761 3.921260 1.094155 2.743623 7.019431 5.917493 3.442075 2.172891 7.023457 7.228111 7.440296 7.828169 8.019600 8.192259 4.688324 5.012753 0.000000 5.224847 7.949223 5.327934 6.272175 3.967454 3.481428 2.169942 4.645804 2.626509 1.101803 5.974200 5.337276 4.870084 4.031780 5.503557 6.060526 5.596760 6.650841 6.226995 6.715292 3.516637 5.608431 2.363119 0.000000 6.022781 6.395222 3.798964 5.163788 2.874250 2.908892 2.191062 4.248859 3.288266 1.108287 4.561669 4.112592 4.901894 4.498615 3.776235 4.299226 3.952425 4.906028 4.601909 5.027763 2.254408 5.002190 3.521953 1.776906 0.000000 6.011433 7.943605 4.008054 5.217147 2.901273 2.922341 2.190755 4.259143 3.277393 1.108308 4.604065 4.164615 4.904100 4.492282 4.562324 5.367607 4.810982 6.259449 5.785109 6.427189 2.276441 5.017425 3.503714 1.776815 1.790186 0.000000 9.127775 6.696892 2.143823 2.623361 3.295446 4.606938 5.699361 5.145071 6.982946 5.811837 1.104376 2.167607 6.545916 7.327447 2.672897 2.713978 3.984021 4.042381 4.984711 4.987714 3.418706 4.690502 7.862756 6.894499 5.378394 5.628799 0.000000 8.888786 7.864660 2.051423 2.884114 3.010457 4.344078 5.325118 5.027297 6.638106 5.329822 1.103505 2.168662 6.407967 7.082456 3.319525 3.959383 4.392216 5.353733 5.679779 6.058235 2.989091 4.706721 7.468626 6.397396 5.165937 4.837185 1.793420 0.000000 2.935054 10.492382 7.336966 4.717165 4.658778 3.445560 3.949686 2.177606 3.446613 5.469047 6.672757 5.131793 1.093503 2.177747 7.728343 7.411456 8.789064 8.236072 9.490009 9.225233 5.519537 2.516631 4.342663 5.941216 5.976357 5.978791 7.157069 7.093937 0.000000 8.455491 4.960007 2.802411 3.246609 3.353965 4.334707 5.230801 4.883711 6.387963 5.366103 2.630115 2.786793 6.113427 6.751834 2.198263 1.093813 3.460699 2.165973 3.934454 3.420670 3.473606 4.631985 7.195611 6.339601 4.659463 5.599947 2.249861 3.712333 6.752543 0.000000 9.960265 4.979241 2.567078 6.153966 4.717794 5.831590 5.896602 7.110999 7.226434 4.886121 4.022749 4.964416 8.242569 8.272610 2.169670 3.442832 1.093912 3.924605 2.183379 3.430653 3.824145 7.347148 7.574906 5.538170 4.083090 4.605590 4.448703 4.443796 9.220416 4.356902 0.000000 9.573237 2.924519 4.675526 5.618828 5.408928 6.113378 6.649412 6.680177 7.627915 6.578548 4.991997 5.183385 7.657381 8.071039 3.436053 2.178857 3.924479 1.093587 3.447556 2.175527 5.339646 6.596832 8.237315 7.314181 5.622852 7.048224 4.569535 6.053873 8.279091 2.490781 5.018191 0.000000 10.918010 2.927104 4.565762 7.690111 6.358049 7.257945 7.186547 8.450824 8.339679 6.195930 5.871951 6.631158 9.444774 9.377141 3.439477 3.934499 2.178054 3.447333 1.093615 2.180175 5.588693 8.727464 8.564822 6.629839 5.155590 6.297329 5.992021 6.557764 10.390213 5.027989 2.525807 4.347259 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:10,18,19,13,16,17,8,9,11,7,20,14,15,6,12,2,1,5,4,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:33ClClOO1NC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s7;s3;s4s5s11;s8;s1s9s13;s3;s15;s15;s16;s17;s2s18s19;s5;s8;s9;s10;s10;s10;s11;s11;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4301973 0.1165117 0.1034200 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= 10014 LenP2D= 31573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.35D-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= 224 224 225 226 226 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1703.20258508808 -1703.12628294154 0.076302146538 -1703.37510722378 -0.248824282238 -1703.40421252848 -0.029105304699 -1703.53850242438 -0.134289895900 -1703.54023950091 -0.001737076530 -1703.54173980815 -0.001500307239 -1703.54194795702 -0.000208148867 -1703.54195547898 -0.000007521960 -1703.54206355752 -0.000108078546 -1703.54206548176 -0.000001924241 -1703.54206438975 0.000001092019 -1703.54206634271 -0.000001952963 -1703.54206639406 -0.000000051348 -1703.54206639805 -0.000000003996 -1703.54206639830 -0.000000000246 -1703.54206639829 0.000000000005 -1703.54206639832 -0.000000000025 -1703.54206640 18 1.697120884420e+03 -7.276808016838e+03 2.243180023260e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197608 IEndB= 197608 NGot= 402653184 MDV= 402531023 LenX= 402531023 LenY= 402472018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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= 3.86D+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= 1.02D+02 1.84D+00. 99 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 6.91D-01 1.13D-01. 99 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 8.71D-04 2.61D-03. 85 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.44D-07 2.38D-05. 12 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.07D-11 3.04D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.79D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 496 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.039 3.206 186.204 16.988 -12.255 162.801 372.312 3.167 358.554 42.707 -42.415 348.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3367.500S 2018-04-16T16:37:58.000+02:00 -100.71084 -100.70287 -18.82548 -18.76084 -14.06076 -10.02682 -9.99265 -9.98561 -9.97791 -9.96854 -9.96839 -9.93983 -9.93829 -9.93827 -9.93666 -9.93390 -9.92498 -9.92294 -9.91735 -9.91712 -9.18983 -9.18189 -7.01566 -7.00762 -7.00179 -7.00152 -6.99392 -6.99361 -1.00076 -0.97055 -0.88454 -0.82255 -0.81151 -0.77523 -0.76683 -0.71907 -0.71721 -0.70704 -0.68117 -0.65788 -0.64433 -0.59417 -0.58548 -0.56217 -0.55277 -0.53157 -0.51551 -0.50600 -0.46655 -0.45533 -0.44593 -0.43615 -0.43335 -0.42765 -0.41670 -0.40596 -0.40215 -0.39947 -0.38923 -0.38067 -0.37677 -0.36985 -0.36839 -0.35917 -0.35003 -0.34242 -0.33658 -0.33303 -0.32723 -0.31498 -0.30303 -0.28213 -0.27695 -0.26920 -0.26518 -0.25642 -0.23902 -0.23049 -0.21315 -0.20573 -0.07314 -0.06556 -0.05384 -0.05229 -0.02397 -0.01908 -0.01553 0.01932 0.05075 0.07460 0.07826 0.08538 0.08914 0.09739 0.10967 0.11764 0.12420 0.12752 0.13307 0.13642 0.13893 0.14441 0.15176 0.15905 0.16453 0.16592 0.17886 0.19103 0.19277 0.21255 0.21582 0.22655 0.23286 0.23663 0.24560 0.25861 0.26305 0.27288 0.27706 0.28752 0.28967 0.29694 0.30401 0.31041 0.31618 0.32364 0.33614 0.34034 0.34207 0.34614 0.34803 0.35400 0.36102 0.36826 0.37035 0.37093 0.37305 0.38237 0.38450 0.39326 0.39565 0.40363 0.40647 0.41403 0.41755 0.42267 0.43402 0.44626 0.45170 0.46900 0.48035 0.49071 0.50318 0.50765 0.51182 0.51194 0.53831 0.57624 0.59373 0.59734 0.60129 0.60620 0.61156 0.61924 0.62943 0.64111 0.65119 0.67236 0.67982 0.69017 0.71596 0.72364 0.72664 0.74961 0.77149 0.78091 0.78847 0.81717 0.82706 0.84240 0.85993 0.87258 0.88703 0.90695 0.91423 0.92712 0.94297 0.95247 0.96696 0.97845 1.00212 1.01007 1.02902 1.04276 1.06175 1.06675 1.07557 1.08298 1.10716 1.13486 1.16201 1.17463 1.20370 1.21317 1.24777 1.27688 1.32071 1.34333 1.37659 1.40276 1.44866 1.47092 1.70137 1.77854 5.86725 5.87556 5.89825 5.90205 5.90815 5.91003 8.79285 8.81160 22.23569 22.27351 22.40795 22.48495 22.51518 22.54523 22.55644 22.57120 22.59462 22.61682 22.64370 22.66399 22.69271 22.74637 22.77106 31.49342 41.53604 41.53777 217.69398 217.71383 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 -0.063172 -0.052025 -0.300989 -0.245180 -0.459524 0.325637 0.303355 -0.329143 -0.364751 -0.838902 -0.458744 0.152742 -0.231936 -0.110268 0.370742 -0.313025 -0.372781 -0.202507 -0.178807 -0.124909 0.378472 0.309543 0.258582 0.247617 0.240435 0.234329 0.249973 0.271380 0.256973 0.264408 0.262249 0.259646 0.260579 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 -0.063172 -0.052025 -0.300989 -0.245180 -0.081052 0.325637 0.303355 -0.019600 -0.106169 -0.116520 0.062609 0.152742 0.025037 -0.110268 0.370742 -0.048616 -0.110532 0.057139 0.081772 -0.124909 0.00000 7.88999737e-01 3.00512798e-01 1.18079705e+00 2.41038882e+02 3.20576258e+00 1.86203610e+02 1.69878852e+01 -1.22550231e+01 1.62801139e+02 -3.9412 -2.7338 0.0008 0.0015 0.0022 4.1778 13.2812 16.8603 44.1709 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 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|A|A|A|A|A|A 13.2478 16.6193 44.1336 56.1724 69.9146 83.5653 120.1553 153.6168 181.3170 188.8636 200.8553 202.4517 235.2232 267.0729 286.7704 322.5605 328.5627 356.3118 372.9136 410.3751 416.5142 432.4308 446.0645 500.4968 516.2200 536.6461 554.6908 560.6406 584.5102 615.5104 627.3550 674.0227 696.8782 716.0911 752.3146 767.9505 810.1180 818.5195 825.1077 841.2448 856.7006 871.8877 927.6854 935.7905 954.4482 976.5177 984.7838 989.4693 991.0131 1003.5475 1041.9785 1072.6797 1089.9828 1110.4840 1119.4860 1172.9174 1187.5363 1194.7693 1207.7184 1230.8038 1267.0809 1290.8910 1293.6226 1324.0470 1371.1890 1373.4839 1397.8886 1400.7432 1401.4915 1449.6400 1455.6342 1471.3107 1480.2010 1485.6005 1523.2935 1586.2514 1589.8044 1602.2879 1610.7438 1624.2513 2961.4184 3023.4453 3032.8439 3092.8309 3092.9779 3157.0153 3159.5258 3159.5747 3169.0410 3176.0521 3180.0129 3192.4590 3481.4453 12.1355 4.2511 4.4741 7.0634 8.6841 8.2092 7.7180 3.4491 2.4602 6.1238 3.2480 1.8362 4.6704 6.3127 4.3085 6.2295 7.2808 5.0463 9.4089 4.7484 3.2278 3.9776 3.0735 2.8782 5.1482 3.9715 4.8533 4.3555 4.4993 5.9923 6.8590 6.2676 3.7420 2.8421 1.2764 5.9379 1.2683 4.6775 1.5477 1.3727 6.3734 1.3417 6.3835 1.3261 1.3462 1.3203 4.6940 1.7219 3.7490 2.1833 1.5197 2.5573 1.9846 1.3281 1.9424 1.4890 1.6924 2.0956 2.7334 1.3798 1.5167 1.2644 1.9746 1.2698 6.6416 6.5499 1.2769 3.6975 3.5773 1.1203 1.6430 2.3208 1.0512 1.5157 2.0699 6.8963 6.0589 6.7878 5.9893 5.9259 1.0398 1.0580 1.0981 1.1047 1.0971 1.0886 1.0925 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