Gaussian 09 GINC-KIMIK2033 CBGUSER 000184697 EM64L-G09RevD.01 11-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 279.63599999999985 0 1 AuxInfo=1/0/N:9,14,15,16,17,11,10,12,18,13,1,7,8,6,3,4,5,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,16.1,17.1/rA:31ClSOO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;;s2s9;s7s9;;s6s8s12;s12;s12;s14;s15;s1s16s17;s9;s9;s10;s10;s11;s11;s7;s8;s14;s15;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1216.inp" -scrdir="/scratch/" chk=000184697.chk nprocshared=4 mem=7GB #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 000184697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 32 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 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 (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 1 2 2 2 2 3 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 3 4 5 10 29 13 8 11 25 13 26 10 11 19 20 21 22 23 24 13 14 15 16 27 17 28 18 30 18 31 1.7231 1.6901 1.4354 1.4353 1.7464 0.9654 1.2193 1.414 1.5096 1.0421 1.4047 1.0209 1.5272 1.5373 1.1139 1.1126 1.1135 1.1167 1.1112 1.1133 1.495 1.4032 1.4019 1.3966 1.093 1.397 1.0916 1.3977 1.0907 1.3978 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 8 8 11 7 7 13 10 10 10 11 11 19 2 2 2 9 9 21 7 7 7 9 9 23 13 13 14 6 6 8 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 2 2 2 2 2 2 3 7 7 7 8 8 8 9 9 9 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 4 5 10 5 10 10 29 11 25 25 13 26 26 11 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 14 15 15 8 12 12 16 27 27 17 28 28 18 30 30 18 31 31 16 17 17 105.9377 105.6177 97.2282 120.2006 112.853 111.8454 117.3922 111.8341 108.432 108.2804 123.4301 112.7173 123.551 110.6426 110.3195 110.837 110.0882 109.1865 105.6477 111.1593 111.2332 110.6895 110.1527 110.0072 103.3385 107.406 108.7164 112.4475 110.3902 110.9747 106.9044 118.2399 121.156 120.5715 120.3458 124.8935 114.7601 119.9452 119.8723 120.1795 119.9095 120.3991 119.6866 118.6783 120.6687 120.6515 118.7243 120.6643 120.6108 118.9351 118.9042 122.1606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 10 3 3 3 4 4 4 5 5 5 11 11 25 25 8 8 8 25 25 25 7 7 26 26 11 11 11 19 19 19 20 20 20 10 10 10 19 19 19 20 20 20 14 14 15 15 13 13 15 15 13 13 14 14 12 12 27 27 12 12 28 28 14 14 30 30 15 15 31 31 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 29 29 29 9 21 22 9 21 22 9 21 22 13 26 13 26 9 23 24 9 23 24 6 12 6 12 2 21 22 2 21 22 2 21 22 7 23 24 7 23 24 7 23 24 6 8 6 8 16 27 16 27 17 28 17 28 18 30 18 30 18 31 18 31 1 17 1 17 1 16 1 16 -65.836 62.701 177.8464 141.7106 -95.1469 19.1399 30.9894 154.1319 -91.5814 -108.2166 14.9259 129.2126 70.3295 -103.556 -48.992 137.1225 173.632 54.1775 -63.9966 -66.957 173.5885 55.4144 -0.8015 178.9265 172.4279 -7.8441 -176.3594 59.8804 -53.3955 -54.294 -178.0543 68.6699 62.3654 -61.3949 -174.6707 -177.2013 -58.8231 59.5181 60.5978 178.976 -62.6828 -54.955 63.4232 -178.2356 -49.3185 130.9677 128.6154 -51.0985 179.1713 -0.1964 1.2249 -178.1428 -178.8783 0.3132 -0.9924 178.1991 -0.6025 179.8426 178.7633 -0.7916 0.1477 179.8576 -179.0496 0.6603 179.916 -0.2465 -0.529 179.3085 -179.6875 0.475 0.6024 -179.2351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 50501 LenC2= 7838 LenP2D= 24618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.48D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00173 0.00237 0.00244 0.00296 0.00434 0.01076 0.01249 0.01669 0.01741 0.02037 0.02091 0.02100 0.02116 0.02124 0.02125 0.02126 0.02133 0.03461 0.03786 0.04293 0.04459 0.04587 0.04906 0.04988 0.05419 0.07900 0.08045 0.08503 0.08694 0.11348 0.11626 0.11769 0.11891 0.12278 0.15274 0.15623 0.15896 0.15998 0.16001 0.16028 0.16590 0.18488 0.21609 0.21885 0.22001 0.22226 0.22296 0.22534 0.23041 0.23850 0.24180 0.24684 0.25001 0.25126 0.25402 0.26337 0.28929 0.30234 0.30910 0.31952 0.31988 0.32236 0.32301 0.32355 0.32459 0.32483 0.33498 0.34472 0.34559 0.34648 0.34721 0.34751 0.41157 0.41774 0.41883 0.44206 0.44643 0.45286 0.45715 0.46046 0.46778 0.48173 0.54101 0.72422 0.94708 1.01018 RFO step: Lambda=-7.60679505D-08. 1 2 3 0.00241526 0.00000316 0.00000000 0.00000278 0.00000011 0.00000011 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 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 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 3.43821 3.52553 3.05625 3.05740 3.63804 1.88935 2.40541 2.69330 2.83136 1.95472 2.63168 1.92676 2.88730 2.91963 2.09286 2.08889 2.08107 2.08075 2.08786 2.09876 2.84131 2.68081 2.68359 2.66283 2.06824 2.66721 2.07117 2.66395 2.06656 2.66224 2.06635 1.92218 1.91514 1.61831 2.08407 1.93019 1.93777 1.88761 1.96433 1.87932 1.91759 2.12910 2.01190 2.14165 1.91881 1.91114 1.93587 1.91563 1.90057 1.88141 1.91048 1.79219 1.79522 2.00176 1.99728 1.94280 1.88669 1.87761 1.94919 1.92338 1.93375 1.89256 2.04405 2.15964 2.07929 2.10601 2.13941 2.03776 2.10963 2.06519 2.10833 2.10570 2.11687 2.05986 2.07104 2.11005 2.10209 2.07282 2.10917 2.10114 2.07983 2.07565 2.12766 -1.21151 1.11674 3.09758 3.00925 -1.14018 0.87903 1.04219 -3.10724 -1.08802 -1.31297 0.82078 2.84000 1.35347 -1.82274 -0.76251 2.34447 3.12277 1.04601 -1.02879 -1.06643 3.14000 1.06519 -0.06165 3.07798 3.11714 -0.02642 3.11214 1.10920 -1.16701 -1.06513 -3.06807 0.93891 1.00914 -0.99380 3.01318 3.12493 -1.11077 0.98386 1.02173 3.06921 -1.11935 -1.03405 1.01343 3.10805 -0.33557 2.80803 2.78436 -0.35523 -3.14067 0.00974 0.02154 -3.11123 -3.13744 -0.03860 -0.01792 3.08092 -0.00838 3.13633 3.12417 -0.01431 0.00132 3.13151 -3.09889 0.03130 -3.13971 -0.00885 -0.00122 3.12964 -3.13996 0.01234 0.01299 -3.11790 0.00002 -0.00006 0.00007 0.00005 -0.00009 0.00001 -0.00006 -0.00006 -0.00005 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00004 -0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 0.00001 -0.00006 0.00004 0.00000 0.00003 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00005 -0.00005 -0.00003 -0.00008 0.00004 0.00000 -0.00003 -0.00006 0.00007 -0.00006 0.00008 -0.00005 0.00004 -0.00001 0.00001 0.00003 0.00000 -0.00005 -0.00011 0.00011 0.00001 0.00007 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00007 0.00010 -0.00003 -0.00008 -0.00006 0.00014 0.00002 -0.00004 0.00002 0.00002 0.00009 -0.00011 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00129 0.00129 0.00124 0.00148 0.00137 0.00137 0.00151 0.00140 0.00140 0.00151 0.00140 0.00140 0.00032 -0.00033 0.00035 -0.00031 -0.00017 -0.00016 -0.00014 -0.00018 -0.00017 -0.00015 0.00014 0.00012 0.00085 0.00082 -0.00057 -0.00053 -0.00054 -0.00051 -0.00046 -0.00048 -0.00048 -0.00043 -0.00045 0.00047 0.00048 0.00044 0.00039 0.00039 0.00035 0.00036 0.00036 0.00033 0.00155 0.00158 0.00167 0.00169 0.00006 0.00000 -0.00005 -0.00011 -0.00010 0.00009 0.00001 0.00020 0.00003 0.00001 0.00010 0.00008 0.00003 0.00007 -0.00016 -0.00012 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00004 -0.00006 -0.00008 0.00004 -0.00018 0.00008 0.00001 -0.00029 0.00001 -0.00007 -0.00015 -0.00013 -0.00004 0.00005 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00018 0.00016 0.00007 0.00008 0.00024 -0.00038 0.00006 0.00004 -0.00012 0.00006 -0.00004 0.00004 -0.00002 0.00006 0.00004 -0.00004 -0.00003 -0.00012 0.00009 0.00002 -0.00006 0.00018 -0.00009 0.00001 -0.00004 -0.00009 0.00004 0.00008 0.00001 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00013 0.00005 -0.00018 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00159 0.00168 0.00134 0.00082 0.00070 0.00070 0.00093 0.00081 0.00081 0.00095 0.00082 0.00083 0.00025 -0.00022 0.00024 -0.00023 -0.00017 -0.00016 -0.00016 -0.00026 -0.00025 -0.00026 -0.00038 -0.00040 0.00013 0.00011 0.00056 0.00067 0.00080 0.00059 0.00070 0.00083 0.00070 0.00081 0.00094 0.00071 0.00072 0.00067 0.00065 0.00065 0.00060 0.00062 0.00062 0.00057 -0.00011 -0.00009 0.00001 0.00003 -0.00007 0.00003 -0.00019 -0.00008 0.00006 0.00002 0.00018 0.00014 0.00007 0.00011 -0.00004 0.00000 -0.00006 -0.00001 -0.00002 0.00003 -0.00003 0.00006 -0.00008 0.00002 0.00003 -0.00006 -0.00002 -0.00011 0.00010 -0.00013 0.00009 -0.00005 -0.00026 0.00001 -0.00005 -0.00012 -0.00014 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00021 0.00020 0.00006 0.00007 0.00029 -0.00043 0.00003 -0.00005 -0.00009 0.00006 -0.00007 -0.00002 0.00005 -0.00001 0.00012 -0.00010 0.00002 -0.00014 0.00010 0.00005 -0.00006 0.00013 -0.00019 0.00011 -0.00002 -0.00002 0.00003 0.00007 -0.00003 0.00000 -0.00005 -0.00007 0.00009 -0.00002 0.00005 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00010 -0.00010 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00287 0.00297 0.00258 0.00231 0.00207 0.00207 0.00244 0.00221 0.00221 0.00246 0.00223 0.00223 0.00057 -0.00056 0.00059 -0.00054 -0.00034 -0.00031 -0.00031 -0.00045 -0.00042 -0.00041 -0.00024 -0.00028 0.00098 0.00093 -0.00001 0.00014 0.00026 0.00008 0.00024 0.00035 0.00022 0.00038 0.00049 0.00119 0.00119 0.00111 0.00103 0.00104 0.00095 0.00098 0.00098 0.00090 0.00145 0.00149 0.00168 0.00172 -0.00001 0.00003 -0.00023 -0.00019 -0.00004 0.00011 0.00020 0.00034 0.00010 0.00012 0.00005 0.00008 -0.00003 0.00006 -0.00018 -0.00009 -0.00005 0.00007 -0.00007 0.00005 0.00001 -0.00011 -0.00008 -0.00019 3.43831 3.52539 3.05634 3.05735 3.63778 1.88936 2.40536 2.69318 2.83122 1.95469 2.63170 1.92677 2.88731 2.91964 2.09283 2.08889 2.08107 2.08074 2.08787 2.09878 2.84131 2.68081 2.68359 2.66285 2.06824 2.66721 2.07118 2.66393 2.06655 2.66227 2.06635 1.92197 1.91534 1.61837 2.08414 1.93048 1.93735 1.88764 1.96428 1.87924 1.91764 2.12903 2.01188 2.14170 1.91880 1.91126 1.93578 1.91565 1.90043 1.88151 1.91053 1.79213 1.79535 2.00157 1.99740 1.94278 1.88667 1.87764 1.94926 1.92335 1.93375 1.89251 2.04399 2.15973 2.07927 2.10606 2.13940 2.03772 2.10965 2.06518 2.10832 2.10571 2.11696 2.05975 2.07102 2.11004 2.10212 2.07282 2.10917 2.10114 2.07982 2.07565 2.12766 -1.20863 1.11971 3.10016 3.01155 -1.13811 0.88111 1.04464 -3.10503 -1.08581 -1.31051 0.82301 2.84223 1.35404 -1.82329 -0.76192 2.34393 3.12242 1.04570 -1.02910 -1.06688 3.13958 1.06478 -0.06189 3.07769 3.11812 -0.02549 3.11213 1.10934 -1.16675 -1.06505 -3.06783 0.93926 1.00936 -0.99342 3.01367 3.12612 -1.10958 0.98496 1.02276 3.07025 -1.11840 -1.03307 1.01441 3.10895 -0.33412 2.80952 2.78604 -0.35350 -3.14068 0.00978 0.02131 -3.11141 -3.13748 -0.03849 -0.01772 3.08126 -0.00828 3.13645 3.12423 -0.01423 0.00129 3.13157 -3.09906 0.03121 -3.13976 -0.00878 -0.00129 3.12969 -3.13995 0.01224 0.01291 -3.11809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000017 0.008844 0.002415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.371204e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 2 3 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 3 4 5 10 29 13 8 11 25 13 26 10 11 19 20 21 22 23 24 13 14 15 16 27 17 28 18 30 18 31 1.8194 1.8656 1.6173 1.6179 1.9252 0.9998 1.2729 1.4252 1.4983 1.0344 1.3926 1.0196 1.5279 1.545 1.1075 1.1054 1.1013 1.1011 1.1048 1.1106 1.5036 1.4186 1.4201 1.4091 1.0945 1.4114 1.096 1.4097 1.0936 1.4088 1.0935 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 3 4 4 5 2 8 8 11 7 7 13 10 10 10 11 11 19 2 2 2 9 9 21 7 7 7 9 9 23 13 13 14 6 6 8 12 12 16 12 12 17 14 14 18 15 15 18 1 1 16 2 2 2 2 2 2 3 7 7 7 8 8 8 9 9 9 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 4 5 10 5 10 10 29 11 25 25 13 26 26 11 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 14 15 15 8 12 12 16 27 27 17 28 28 18 30 30 18 31 31 16 17 17 110.1328 109.7295 92.7224 119.4081 110.5919 111.0261 108.1518 112.5476 107.6773 109.8696 121.9882 115.2731 122.7073 109.9395 109.5001 110.9174 109.7575 108.8944 107.7969 109.4622 102.6851 102.8583 114.6926 114.4359 111.3144 108.0996 107.5792 111.6801 110.2014 110.7957 108.436 117.1156 123.7383 119.1348 120.6656 122.5792 116.7552 120.8729 118.3268 120.7984 120.6478 121.2875 118.0211 118.6618 120.897 120.441 118.7641 120.8465 120.3862 119.1654 118.9261 121.9058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 10 3 3 3 4 4 4 5 5 5 11 11 25 25 8 8 8 25 25 25 7 7 26 26 11 11 11 19 19 19 20 20 20 10 10 10 19 19 19 20 20 20 14 14 15 15 13 13 15 15 13 13 14 14 12 12 27 27 12 12 28 28 14 14 30 30 15 15 31 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 29 29 29 9 21 22 9 21 22 9 21 22 13 26 13 26 9 23 24 9 23 24 6 12 6 12 2 21 22 2 21 22 2 21 22 7 23 24 7 23 24 7 23 24 6 8 6 8 16 27 16 27 17 28 17 28 18 30 18 30 18 31 18 31 1 17 1 17 1 16 1 -69.4143 63.9845 177.4785 172.4172 -65.3277 50.3649 59.7132 -178.0316 -62.339 -75.2277 47.0275 162.7201 77.5481 -104.4352 -43.6884 134.3283 178.9213 59.932 -58.9456 -61.1021 179.9087 61.0311 -3.5325 176.355 178.5989 -1.5135 178.3125 63.5525 -66.8646 -61.0273 -175.7874 53.7956 57.8194 -56.9407 172.6423 179.0455 -63.6423 56.3708 58.5407 175.8529 -64.134 -59.2469 58.0653 178.0784 -19.2267 160.8881 159.5322 -20.353 -179.9473 0.5581 1.2343 -178.2603 -179.762 -2.2117 -1.0267 176.5236 -0.4802 179.6983 179.0018 -0.8197 0.0756 179.4221 -177.553 1.7935 -179.8923 -0.5072 -0.07 179.3151 -179.9062 0.7073 0.7442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.63599999999985 AuxInfo=1/0/N:9,14,15,16,17,11,10,12,18,13,1,7,8,6,3,4,5,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,16.1,17.1/rA:31ClSOO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;;s2s9;s7s9;;s6s8s12;s12;s12;s14;s15;s1s16s17;s9;s9;s10;s10;s11;s11;s7;s8;s14;s15;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.849927 0.000000 13.487178 1.690078 0.000000 13.173823 1.435393 2.499799 0.000000 13.535738 1.435332 2.494532 2.488629 0.000000 6.738450 6.825007 7.322890 6.890957 7.893592 0.000000 8.132293 5.156517 6.223234 5.193592 5.971041 2.802729 0.000000 6.720330 6.420201 7.371343 6.562525 7.189328 2.278306 1.414032 0.000000 10.294266 2.703263 3.858711 2.949548 3.606722 4.411458 2.455734 3.732132 0.000000 11.170768 1.746416 2.578580 2.656584 2.641143 5.323643 3.823181 4.931823 1.527167 0.000000 8.792714 4.084876 4.969640 4.437786 4.924096 3.131997 1.509587 2.422012 1.537315 2.520100 0.000000 4.490877 8.528791 9.212413 8.737304 9.359056 2.409873 3.786147 2.442867 5.932264 6.913064 4.461342 0.000000 5.985422 7.140669 7.837745 7.280402 8.052151 1.219310 2.482215 1.404736 4.545694 5.579285 3.129072 1.495044 0.000000 3.986189 9.133866 9.617093 9.482056 9.960049 3.012675 4.835402 3.573635 6.693999 7.443817 5.170885 1.403218 2.487861 0.000000 3.986702 9.405267 10.250520 9.519955 10.171228 3.528567 4.366366 3.005488 6.727494 7.861584 5.348178 1.401879 2.523709 2.436250 0.000000 2.693143 10.476718 10.966108 10.851805 11.248921 4.361559 6.093234 4.753651 8.027606 8.772592 6.496992 2.424023 3.777568 1.396574 2.813481 0.000000 2.692757 10.716638 11.529205 10.886090 11.439106 4.733337 5.727511 4.341903 8.056996 9.132802 6.640888 2.422814 3.801250 2.812251 1.397022 2.446869 0.000000 1.723077 11.177593 11.829123 11.467508 11.908278 5.043117 6.442475 5.036694 8.606328 9.513359 7.108851 2.767819 4.262388 2.403648 2.404642 1.397713 1.397756 0.000000 10.663494 2.869091 3.923959 2.583254 4.013095 4.411040 2.704373 4.054058 1.113894 2.180466 2.186414 6.201619 4.735291 7.033438 6.962597 8.396529 8.337760 8.948776 0.000000 10.555230 2.946544 4.413297 3.123309 3.489418 5.096365 2.642834 3.939911 1.112551 2.186035 2.173774 6.308743 5.009299 7.190904 6.918563 8.462052 8.232552 8.899451 1.773991 0.000000 11.007725 2.387166 3.127527 3.553360 2.717108 5.679530 4.129379 5.059777 2.178070 1.113544 2.769327 6.961454 5.766313 7.401170 7.905448 8.659246 9.097900 9.409819 3.105745 2.540342 0.000000 11.013428 2.382243 2.476381 3.193540 3.432491 5.001757 4.125464 5.082935 2.178592 1.116715 2.716393 6.778337 5.452847 7.149010 7.866212 8.493441 9.109102 9.361392 2.581984 3.109322 1.749513 0.000000 8.548035 4.416228 5.290821 5.043259 4.989617 3.665475 2.142488 2.633537 2.188279 2.766189 1.111231 4.494625 3.409220 5.067307 5.375499 6.303089 6.556493 6.931567 3.111404 2.540535 2.548812 3.034550 0.000000 8.647930 4.388519 4.913359 4.747198 5.395393 2.580985 2.191282 2.766202 2.197278 2.781637 1.113294 4.303320 2.947503 4.802928 5.396001 6.179103 6.653332 6.959744 2.559668 3.108848 3.133490 2.507408 1.787096 0.000000 8.483742 5.269440 6.267679 5.049987 6.251244 2.666452 1.042106 2.004320 2.695890 4.112119 2.086080 4.070601 2.677344 5.160094 4.622060 6.442233 6.018229 6.778685 2.498744 3.012214 4.653822 4.313436 2.994341 2.448800 0.000000 6.455066 6.887222 7.950092 7.103454 7.486959 3.207479 2.038766 1.020857 4.242672 5.418956 3.014050 2.648209 2.144890 3.781493 2.867742 4.765982 4.077786 4.860603 4.705934 4.223534 5.383020 5.701502 2.914179 3.550508 2.792601 0.000000 4.856013 8.684271 8.997965 9.106462 9.547443 2.839309 4.890734 3.825371 6.418624 6.982854 4.921076 2.165955 2.680563 1.092972 3.423544 2.163262 3.905008 3.400079 6.769296 7.048770 6.941569 6.552939 4.820175 4.363359 5.200555 4.202228 0.000000 4.849766 9.193640 10.172958 9.186576 9.943818 3.757298 4.043025 2.838820 6.490406 7.762215 5.256167 2.169225 2.748590 3.426066 1.091591 3.904945 2.157254 3.396349 6.648578 6.556908 7.875112 7.886476 5.388427 5.465796 4.219112 2.631092 4.324778 0.000000 14.445903 2.299961 0.965437 2.839715 2.812922 8.222576 7.109631 8.293570 4.720804 3.499410 5.901945 10.155599 8.766616 10.565941 11.184567 11.918518 12.473728 12.784461 4.694308 5.191966 4.012990 3.436410 6.237570 5.853944 7.105645 8.872304 9.936287 11.082411 0.000000 2.845055 11.069499 11.431516 11.523006 11.833308 5.089496 6.964090 5.673955 8.735989 9.344010 7.203634 3.417609 4.653336 2.166543 3.904093 1.090681 3.432045 2.167388 9.136249 9.233015 9.181935 8.977303 6.952778 6.789645 7.326039 5.715264 2.502393 4.995516 12.376843 0.000000 2.843623 11.469226 12.373259 11.580724 12.152322 5.646625 6.392277 5.057334 8.784410 9.936359 7.432734 3.416242 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8.072168 9.095050 6.621937 2.460139 3.863010 2.830458 1.411428 2.463992 0.000000 1.819424 11.451000 12.196347 11.799240 12.073148 5.080503 6.539504 5.134305 8.729451 9.633398 7.238761 2.813286 4.315148 2.424535 2.427038 1.409702 1.408799 0.000000 10.771931 2.999251 4.430356 2.932688 3.897233 4.275330 2.693090 4.037229 1.107494 2.165803 2.184125 6.146045 4.653943 6.996325 6.947920 8.382178 8.343405 8.954483 0.000000 10.885569 2.989745 4.537134 3.622197 3.137448 5.106168 2.684814 4.015155 1.105394 2.182275 2.171406 6.410580 5.052049 7.466224 6.920662 8.764620 8.304005 9.110020 1.787957 0.000000 11.448674 2.418709 2.836066 3.765936 2.961701 5.823099 4.226370 5.202378 2.225543 1.101256 2.853152 7.186833 5.931595 7.940781 7.900647 9.203068 9.171422 9.735406 3.119759 2.572328 0.000000 11.357577 2.421183 2.678647 3.072086 3.754367 5.109550 4.229489 5.225270 2.222328 1.101086 2.876059 6.961871 5.601729 7.512874 7.935116 8.854206 9.220261 9.604978 2.528923 3.127177 1.818424 0.000000 8.912155 4.560986 5.408578 5.421916 4.980006 3.864617 2.113172 2.666447 2.187840 2.793987 1.104849 4.677229 3.550687 5.616933 5.247846 6.823599 6.524012 7.191685 3.100243 2.498111 2.685631 3.282920 0.000000 8.763612 4.558878 5.279733 4.996833 5.494388 2.669064 2.169748 2.724639 2.199754 2.746378 1.110617 4.306863 2.962932 4.957299 5.295274 6.306699 6.579743 6.986313 2.563843 3.101558 3.165703 2.659420 1.797294 0.000000 8.610297 5.366253 6.701488 5.363121 6.010153 2.588674 1.034391 1.999148 2.674026 4.081319 2.090058 4.030196 2.611283 5.063773 4.706726 6.385892 6.105757 6.803097 2.458300 3.010650 4.710707 4.363493 2.978730 2.479361 0.000000 6.675888 7.112747 8.236967 7.603491 7.418207 3.245825 2.076461 1.019599 4.333853 5.507442 3.054585 2.665023 2.124496 4.030399 2.642642 5.018327 3.984228 4.974559 4.749541 4.377084 5.609573 5.914518 2.969949 3.520816 2.796491 0.000000 4.974465 9.136389 9.690973 9.286852 10.111434 2.519691 5.008531 3.996521 6.672850 7.361890 5.309161 2.164210 2.649925 1.094466 3.430630 2.182368 3.924577 3.426188 6.703778 7.390928 7.682311 7.034887 5.606800 4.634567 5.016497 4.530664 0.000000 4.943738 9.188360 10.289971 9.582859 9.509916 4.067975 3.992700 2.696868 6.381442 7.561912 5.064476 2.198759 2.842041 3.451363 1.096014 3.928376 2.155661 3.410418 6.671037 6.441597 7.670608 7.872475 4.997326 5.314848 4.411773 2.104834 4.347860 0.000000 14.922230 2.375365 0.999802 3.109241 3.060867 8.705617 7.424333 8.600888 4.985990 3.660204 6.174705 10.543010 9.167853 11.142006 11.415844 12.470535 12.720481 13.182161 5.182872 5.268150 3.749373 3.636049 6.348001 6.244502 7.536834 9.152040 10.657646 11.218846 0.000000 2.922695 11.535285 12.048475 11.775375 12.410103 4.932696 7.118689 5.861252 9.001541 9.702319 7.544737 3.454094 4.675909 2.182669 3.926890 1.093574 3.450995 2.178367 9.121701 9.614082 9.888788 9.426345 7.637189 6.981238 7.236224 6.045979 2.531077 5.021678 13.031751 0.000000 2.915168 11.536410 12.496066 11.970699 11.884221 5.848617 6.407969 5.030849 8.748948 9.816217 7.337390 3.454870 4.758393 3.923756 2.184139 3.450586 1.093465 2.176879 9.059617 8.865479 9.841078 10.029487 7.164481 7.415089 6.795685 4.488490 5.017826 2.487339 13.454792 4.347500 0.000000 1.3772767 0.0722285 0.0713739 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= 197 197 198 198 198 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 50501 LenC2= 7746 LenP2D= 24167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.89D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1655.30649581286 -1655.25572777411 0.050768038754 -1655.73610167513 -0.480373901025 -1655.70501590899 0.031085766139 -1655.91128869143 -0.206272782436 -1655.95406725744 -0.042778566009 -1655.95790532526 -0.003838067824 -1655.95874935433 -0.000844029066 -1655.95878901617 -0.000039661843 -1655.95879516637 -0.000006150192 -1655.95886264523 -0.000067478868 -1655.95886107221 0.000001573021 -1655.95886305614 -0.000001983931 -1655.95886302573 0.000000030413 -1655.95886307670 -0.000000050965 -1655.95886307922 -0.000000002529 -1655.95886307933 -0.000000000109 -1655.95886307934 -0.000000000007 -1655.95886307936 -0.000000000022 -1655.95886308 19 1.652021118375e+03 -6.832020467563e+03 2.059990214436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10538966e+00 6.79813198e-01 -1.76239689e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044306888 0.012005080 -0.002715480 -0.057947408 0.015899105 -0.106500004 -0.013453445 -0.000403464 -0.062254068 0.016898788 -0.178385592 0.091284763 0.085812070 0.161813453 0.086279969 0.028546946 -0.042418468 -0.049239626 0.011018023 -0.005409432 -0.011234377 -0.009541733 0.005993621 0.006865710 -0.000988628 -0.006093673 0.009944520 -0.069731724 0.016329252 -0.031314967 0.001414656 0.001376188 0.002208209 0.011927472 -0.001717845 -0.000086462 -0.017274465 0.037862267 0.047345594 0.003245321 -0.000223418 -0.008452065 0.002994591 -0.000275008 0.008508594 0.001231229 0.001630911 -0.007965103 -0.002659788 -0.001781243 0.006973882 0.021178306 -0.005758622 0.002486528 -0.000670083 0.003955070 -0.001810426 -0.001894269 -0.000474143 -0.003669851 0.010819295 -0.004719694 0.005624315 0.008774154 -0.003962887 0.008430347 -0.000835425 -0.003433953 0.003513260 -0.000177795 -0.001099146 0.002185771 -0.001357798 0.005054955 0.002007773 -0.006223563 -0.001559123 -0.001605150 0.001063297 -0.000247294 -0.000519528 0.001021983 -0.001042094 0.002003234 0.024684991 -0.003778633 0.001925804 -0.001532616 0.001012098 -0.001428409 -0.002035496 -0.000148269 0.001207243 0.178385592 0.035969074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1656.05168147280 -1656.05205862749 -0.000377154695 -1656.05206015357 -0.000001526079 -1656.05205531123 0.000004842335 -1656.05206198318 -0.000006671949 -1656.05217990528 -0.000117922096 -1656.05217975093 0.000000154348 -1656.05217954720 0.000000203728 -1656.05218007416 -0.000000526958 -1656.05218014194 -0.000000067776 -1656.05218014406 -0.000000002123 -1656.05218014411 -0.000000000047 -1656.05218014423 -0.000000000125 -1656.05218014423 -0.000000000001 -1656.05218014 14 1.650022883980e+03 -6.738979977786e+03 2.015088546920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 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1.80122 1.80336 0.22881 0.22787 0.22716 0.67082 0.89898 0.93229 0.57954 0.95176 0.96399 0.74110 1.22729 0.97835 1.00512 1.17271 0.52912 1.79846 1.79580 1.79508 0.20976 0.20855 0.20930 0.70850 0.69034 0.67279 0.52932 0.31291 0.37619 1.13263 0.85923 0.96213 0.95930 1.03533 1.21430 1.09409 0.31915 0.52814 0.46890 1.13289 0.85886 0.98376 1.01760 1.21913 0.82351 1.20985 0.50537 0.27934 0.48294 1.13289 0.85886 0.98373 1.01640 1.19022 1.16515 0.89729 0.48989 0.45779 0.32030 1.13252 0.85919 0.97130 0.86631 1.25301 1.03566 1.08706 0.40527 0.34388 0.32265 1.15951 0.83079 0.85056 0.79485 0.80664 0.96425 1.21403 0.06891 0.13739 0.42114 1.15918 0.83114 0.82480 0.71934 0.90753 1.13791 1.04033 0.15555 0.38660 0.25145 1.17424 0.81425 0.72157 0.63500 0.84383 0.91700 0.91929 0.04906 0.13469 0.12860 1.17441 0.81403 0.73235 0.77272 0.72718 0.94178 0.95083 0.06842 0.20852 0.20093 1.17436 0.81422 0.73435 0.63305 0.82217 0.89445 0.90471 0.03357 0.16038 0.18115 1.17435 0.81394 0.75347 0.45693 0.88796 0.80123 0.91992 -0.06044 0.19941 -0.26042 1.17453 0.81398 0.79067 0.23477 0.90345 0.77590 0.81101 0.10712 0.14118 0.09575 1.17441 0.81401 0.75655 0.56567 0.91184 0.75212 0.93970 0.07398 0.20672 0.15130 1.17439 0.81404 0.75213 0.55698 0.90911 0.77038 0.93096 0.08213 0.22758 0.11988 1.17438 0.81409 0.75431 0.52633 0.91196 0.77782 0.92773 0.02047 0.20172 0.09731 1.17438 0.81409 0.75352 0.52120 0.91161 0.78458 0.92125 0.04386 0.22186 0.07258 1.17453 0.81398 0.75553 0.63115 0.75815 0.81477 0.95286 -0.02490 0.22345 -0.00224 0.50764 0.25865 0.50705 0.24017 0.50369 0.20805 0.50291 0.20176 0.51529 0.26135 0.51011 0.25146 0.49748 0.20966 0.49411 0.18172 0.50834 0.21022 0.51626 0.26025 0.47362 0.14416 0.51043 0.22677 0.51081 0.22825 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl S O O O O N N C C C C C C C C C C H H H H H H H H H H H H H -0.039380 1.039312 -0.573220 -0.513259 -0.512514 -0.276852 -0.248076 -0.413823 -0.337511 -0.591176 -0.352391 0.313645 0.151649 -0.346295 -0.337571 -0.206114 -0.218931 -0.097284 0.233712 0.252776 0.288263 0.295334 0.223356 0.238429 0.292866 0.324179 0.281444 0.223491 0.382211 0.262792 0.260935 0.00000 -1.10920742e+00 1.09161374e+00 1.14168673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8193 2.7746 0.2902 3.9663 -145.3350 -129.2351 -119.3090 8.8512 -15.8681 -1.6518 -14.0420 2.0579 11.9841 8.8512 -15.8681 -1.6518 -8.4752 80.6367 -19.0493 -22.0290 78.7851 -100.0936 -67.2581 23.7312 6.0382 -14.5497 -16858.3612 -500.7448 -673.1334 615.7589 -1060.2445 167.5691 -21.1891 -245.3301 11.4071 -3085.9579 -2858.1657 -210.6470 -27.7923 -65.3369 20.3290 0 -1656.0521801 6.131E-9 2.948E-5 -10.4398846,1.5300145,8.9098701,6.5806277,-11.7975167,-1.2280643 C01 [X(C10H13Cl1N2O4S1)] -1.1092074 1.0916137 0.1141687 @ -0.000021102 0.000001029 -0.000001257 -0.000077278 0.000092912 -0.000104124 -0.000026717 -0.000040326 0.000045630 0.000026906 -0.000065629 -0.000022799 -0.000017071 0.000036648 0.000046236 -0.000031755 0.000030035 0.000043426 -0.000008487 0.000016648 -0.000030070 0.000056815 0.000015190 0.000018511 0.000012422 -0.000022228 -0.000000786 0.000101947 -0.000013786 0.000038964 -0.000045583 -0.000027058 0.000035395 0.000002140 -0.000008317 0.000020544 0.000037670 -0.000050565 -0.000085606 0.000015740 -0.000002653 0.000007973 0.000003663 -0.000000754 -0.000011376 -0.000016405 0.000003972 0.000003308 0.000006376 -0.000004685 0.000013165 0.000017071 -0.000011755 -0.000014279 -0.000002199 0.000009901 -0.000003153 -0.000011948 0.000016228 -0.000001754 0.000005662 -0.000003280 0.000002385 -0.000017004 0.000011655 -0.000000517 -0.000000229 0.000005156 -0.000009678 0.000001991 0.000004581 -0.000005778 -0.000011148 0.000013680 0.000003808 -0.000009900 -0.000006912 0.000012842 -0.000001132 -0.000000950 -0.000001574 -0.000001609 0.000006787 0.000006346 0.000009152 0.000000512 -0.000005467 0.000001809 -0.000006716 -0.000000745 0.000000203 0.000000680 0.000000431 279.63599999999985 AuxInfo=1/0/N:9,14,15,16,17,11,10,12,18,13,1,7,8,6,3,4,5,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,16.1,17.1/rA:31ClSOO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;;s2s9;s7s9;;s6s8s12;s12;s12;s14;s15;s1s16s17;s9;s9;s10;s10;s11;s11;s7;s8;s14;s15;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000184697 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H13ClN2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.63599999999985 0 1 AuxInfo=1/0/N:9,14,15,16,17,11,10,12,18,13,1,7,8,6,3,4,5,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,16.1,17.1/rA:31ClSOO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;;s2s9;s7s9;;s6s8s12;s12;s12;s14;s15;s1s16s17;s9;s9;s10;s10;s11;s11;s7;s8;s14;s15;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2220.inp" -scrdir="/scratch/" chk=000184697-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 000184697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 32 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 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 (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| 0.000131 0.000037 0.093023 0.030719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.059928e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1417.8163434652 222 508 222 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.63599999999985 AuxInfo=1/0/N:9,14,15,16,17,11,10,12,18,13,1,7,8,6,3,4,5,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,16.1,17.1/rA:31ClSOO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;;s2s9;s7s9;;s6s8s12;s12;s12;s14;s15;s1s16s17;s9;s9;s10;s10;s11;s11;s7;s8;s14;s15;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.235234 0.000000 13.930629 1.865627 0.000000 13.611711 1.617297 2.858896 0.000000 13.832691 1.617906 2.852384 2.793375 0.000000 6.863013 6.937570 7.775626 6.966522 7.892207 0.000000 8.335204 5.286966 6.547622 5.590792 5.783227 2.800059 0.000000 6.920446 6.578177 7.676494 6.939945 7.080932 2.316860 1.425236 0.000000 10.526161 2.828573 4.151505 3.344528 3.512140 4.392115 2.463780 3.758882 0.000000 11.398285 1.925166 2.743722 2.917542 2.925573 5.304044 3.819721 4.944559 1.527894 0.000000 9.023425 4.236058 5.246085 4.793537 4.892493 3.215513 1.498289 2.431835 1.545001 2.516258 0.000000 4.632707 8.719247 9.575608 9.001927 9.394873 2.437622 3.805381 2.466845 5.976608 6.958096 4.531637 0.000000 6.134352 7.289618 8.219092 7.509411 8.022683 1.272887 2.464466 1.392624 4.550987 5.585758 3.177887 1.503554 0.000000 4.100715 9.496683 10.164446 9.728528 10.327406 2.868374 4.942144 3.717559 6.883045 7.695505 5.440261 1.418626 2.493501 0.000000 4.100769 9.492567 10.458407 9.858494 9.967782 3.712817 4.357365 2.951109 6.692810 7.770893 5.273167 1.420095 2.578588 2.447617 0.000000 2.792388 10.855111 11.485004 11.128388 11.641557 4.270141 6.219481 4.905576 8.229333 9.027476 6.754296 2.459592 3.805636 1.409107 2.833375 0.000000 2.788290 10.854190 11.750749 11.245117 11.324467 4.882009 5.764223 4.351058 8.072168 9.095051 6.621938 2.460139 3.863010 2.830458 1.411428 2.463992 0.000000 1.819424 11.451001 12.196347 11.799240 12.073148 5.080503 6.539505 5.134305 8.729451 9.633398 7.238762 2.813287 4.315148 2.424535 2.427039 1.409702 1.408799 0.000000 10.771931 2.999251 4.430355 2.932688 3.897233 4.275330 2.693089 4.037229 1.107493 2.165802 2.184124 6.146045 4.653943 6.996325 6.947919 8.382178 8.343405 8.954483 0.000000 10.885569 2.989745 4.537134 3.622196 3.137448 5.106168 2.684814 4.015156 1.105395 2.182275 2.171406 6.410580 5.052049 7.466225 6.920662 8.764620 8.304006 9.110021 1.787957 0.000000 11.448674 2.418709 2.836066 3.765937 2.961702 5.823099 4.226370 5.202378 2.225543 1.101257 2.853152 7.186832 5.931596 7.940781 7.900647 9.203068 9.171423 9.735406 3.119759 2.572328 0.000000 11.357576 2.421183 2.678647 3.072087 3.754367 5.109549 4.229489 5.225270 2.222328 1.101087 2.876059 6.961871 5.601729 7.512874 7.935116 8.854206 9.220261 9.604978 2.528923 3.127178 1.818424 0.000000 8.912154 4.560986 5.408579 5.421916 4.980007 3.864617 2.113171 2.666446 2.187840 2.793987 1.104849 4.677228 3.550687 5.616933 5.247845 6.823599 6.524012 7.191685 3.100243 2.498111 2.685631 3.282920 0.000000 8.763612 4.558878 5.279733 4.996834 5.494388 2.669064 2.169748 2.724639 2.199754 2.746378 1.110617 4.306862 2.962932 4.957299 5.295274 6.306699 6.579743 6.986313 2.563843 3.101558 3.165703 2.659420 1.797294 0.000000 8.610297 5.366253 6.701487 5.363120 6.010153 2.588674 1.034392 1.999148 2.674026 4.081319 2.090058 4.030196 2.611284 5.063773 4.706727 6.385893 6.105757 6.803098 2.458299 3.010650 4.710708 4.363493 2.978729 2.479361 0.000000 6.675889 7.112746 8.236967 7.603490 7.418207 3.245826 2.076461 1.019599 4.333852 5.507442 3.054585 2.665023 2.124496 4.030400 2.642642 5.018327 3.984228 4.974560 4.749541 4.377084 5.609573 5.914517 2.969948 3.520815 2.796491 0.000000 4.974465 9.136390 9.690973 9.286852 10.111434 2.519691 5.008532 3.996521 6.672850 7.361891 5.309162 2.164211 2.649926 1.094466 3.430630 2.182368 3.924577 3.426187 6.703778 7.390929 7.682311 7.034887 5.606800 4.634567 5.016498 4.530665 0.000000 4.943738 9.188361 10.289971 9.582858 9.509916 4.067975 3.992701 2.696867 6.381442 7.561912 5.064476 2.198759 2.842040 3.451362 1.096014 3.928375 2.155661 3.410418 6.671037 6.441597 7.670609 7.872475 4.997325 5.314848 4.411773 2.104834 4.347860 0.000000 14.922230 2.375365 0.999802 3.109242 3.060867 8.705617 7.424333 8.600888 4.985991 3.660204 6.174705 10.543009 9.167853 11.142006 11.415843 12.470535 12.720481 13.182161 5.182872 5.268150 3.749373 3.636049 6.348002 6.244502 7.536833 9.152040 10.657646 11.218846 0.000000 2.922696 11.535285 12.048474 11.775375 12.410103 4.932696 7.118689 5.861253 9.001541 9.702319 7.544737 3.454095 4.675909 2.182669 3.926891 1.093575 3.450995 2.178367 9.121701 9.614082 9.888788 9.426345 7.637189 6.981238 7.236225 6.045980 2.531077 5.021678 13.031751 0.000000 2.915168 11.536410 12.496065 11.970699 11.884221 5.848617 6.407969 5.030848 8.748948 9.816216 7.337390 3.454870 4.758393 3.923756 2.184139 3.450586 1.093465 2.176879 9.059617 8.865479 9.841078 10.029486 7.164480 7.415088 6.795686 4.488490 5.017826 2.487339 13.454792 4.347500 0.000000 C10H13ClN2O4S 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 0 279.63599999999985 AuxInfo=1/0/N:9,14,15,16,17,11,10,12,18,13,1,7,8,6,3,4,5,2/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1,16.1,17.1/rA:31ClSOO1O1O1NNCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;;;s7;;s2s9;s7s9;;s6s8s12;s12;s12;s14;s15;s1s16s17;s9;s9;s10;s10;s11;s11;s7;s8;s14;s15;s3;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3772766 0.0722285 0.0713739 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= 10153 NPrTT= 50501 LenC2= 7746 LenP2D= 24167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.89D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1655.34963493423 -1654.57715257166 0.772482362569 -1652.94185661635 1.635295955306 -1655.51496579375 -2.573109177392 -1655.38205837910 0.132907414647 -1656.02088103478 -0.638822655679 -1656.04005181951 -0.019170784730 -1656.04944840126 -0.009396581753 -1656.05068677535 -0.001238374090 -1656.05202694581 -0.001340170454 -1656.05209898501 -0.000072039209 -1656.05213041327 -0.000031428252 -1656.05215861514 -0.000028201871 -1656.05216353129 -0.000004916149 -1656.05215595369 0.000007577599 -1656.05215558330 0.000000370389 -1656.05215589700 -0.000000313697 -1656.05215615320 -0.000000256205 -1656.05215629117 -0.000000137968 -1656.05215629766 -0.000000006491 -1656.05215630017 -0.000000002516 -1656.05215630025 -0.000000000074 -1656.05215630029 -0.000000000040 -1656.05215630032 -0.000000000030 -1656.05215630 24 1.650023100614e+03 -6.738980275190e+03 2.015088674811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921985. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.16D-14 1.04D-09 XBig12= 4.59D+02 1.19D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.16D-14 1.04D-09 XBig12= 2.64D+02 3.16D+00. 93 vectors produced by pass 2 Test12= 1.16D-14 1.04D-09 XBig12= 1.07D+00 1.74D-01. 93 vectors produced by pass 3 Test12= 1.16D-14 1.04D-09 XBig12= 8.69D-04 4.27D-03. 81 vectors produced by pass 4 Test12= 1.16D-14 1.04D-09 XBig12= 1.83D-07 3.59D-05. 13 vectors produced by pass 5 Test12= 1.16D-14 1.04D-09 XBig12= 1.37D-11 3.34D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.04D-09 XBig12= 2.73D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 469 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.484 2.621 151.754 -16.601 5.688 109.693 416.524 9.334 372.970 -42.007 35.516 247.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1730.700S 2017-10-11T15:22:38.000+02:00 -100.71956 -88.32097 -18.81053 -18.79057 -18.79033 -18.75364 -14.07019 -14.04744 -10.02344 -9.99006 -9.97806 -9.95186 -9.94857 -9.94735 -9.94367 -9.94074 -9.93901 -9.93740 -9.19857 -7.91183 -7.02435 -7.01069 -7.01014 -5.93146 -5.93085 -5.92852 -1.00739 -0.97638 -0.92633 -0.91441 -0.90452 -0.83133 -0.79584 -0.78089 -0.75627 -0.71275 -0.70176 -0.67558 -0.61256 -0.59150 -0.58515 -0.56859 -0.55752 -0.51794 -0.49333 -0.48258 -0.47202 -0.46709 -0.45170 -0.44213 -0.43551 -0.42342 -0.41847 -0.40966 -0.39978 -0.38669 -0.37959 -0.37570 -0.37483 -0.35875 -0.35588 -0.35029 -0.33829 -0.33399 -0.30457 -0.29261 -0.28441 -0.28251 -0.26654 -0.26367 -0.26207 -0.25288 -0.25209 -0.24298 -0.22864 -0.21322 -0.12934 -0.09511 -0.07150 -0.07137 -0.03000 -0.02152 -0.01169 0.01065 0.03320 0.03954 0.05100 0.06928 0.07476 0.08763 0.09408 0.09868 0.11233 0.11989 0.12993 0.13595 0.14101 0.14902 0.15549 0.16479 0.17428 0.18549 0.18898 0.19510 0.20638 0.22524 0.22843 0.24678 0.25563 0.26069 0.26898 0.27908 0.28296 0.29420 0.30345 0.30916 0.31890 0.32708 0.33395 0.34509 0.35322 0.36200 0.36952 0.37353 0.37637 0.38627 0.38968 0.39294 0.40034 0.41054 0.42328 0.43036 0.44103 0.45617 0.47466 0.47593 0.48810 0.49862 0.51925 0.52702 0.54497 0.55880 0.58159 0.59071 0.59619 0.59873 0.60296 0.61308 0.61537 0.64234 0.67121 0.67279 0.68451 0.69378 0.70666 0.72786 0.73420 0.74812 0.74977 0.76908 0.78347 0.80243 0.81014 0.82001 0.82905 0.84358 0.84833 0.85855 0.89445 0.92383 0.93347 0.94648 0.95360 0.96150 0.97210 0.97859 1.01359 1.02149 1.04301 1.05981 1.08299 1.10361 1.11666 1.14451 1.16285 1.16889 1.20969 1.26338 1.30891 1.32290 1.34647 1.38655 1.42741 1.53841 1.57698 1.68237 5.04037 5.04456 5.05436 5.85868 5.89030 5.89303 7.21978 8.78938 22.23761 22.45888 22.47153 22.53950 22.54950 22.55761 22.61922 22.63266 22.66741 22.74649 31.41894 31.49242 41.35220 41.39110 41.43070 41.54724 191.43604 217.69088 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl S O O O O N N C C C C C C C C C C H H H H H H H H H H H H H -0.039376 1.039316 -0.573213 -0.513263 -0.512529 -0.276848 -0.248089 -0.413779 -0.337479 -0.591136 -0.352411 0.313693 0.151569 -0.346156 -0.337656 -0.206172 -0.218875 -0.097300 0.233698 0.252778 0.288250 0.295322 0.223357 0.238424 0.292865 0.324185 0.281384 0.223513 0.382211 0.262808 0.260909 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 Cl S O O O O N N C C C C C C C C C C -0.039376 1.039316 -0.191002 -0.513263 -0.512529 -0.276848 0.044776 -0.089594 0.148997 -0.007564 0.109371 0.313693 0.151569 -0.064773 -0.114143 0.056635 0.042034 -0.097300 0.00000 1.12269327e+00 -2.45376642e-01 -1.05560036e+00 2.80484063e+02 2.62067642e+00 1.51754052e+02 -1.66007839e+01 5.68803269e+00 1.09693470e+02 -12.1726 -4.2969 -0.0002 0.0005 0.0020 3.0112 11.6435 15.9734 20.0654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6214 14.3037 20.0073 28.9424 44.7836 73.3344 84.7441 97.7399 106.8576 117.3843 174.6759 180.8182 189.7074 235.9519 243.3685 260.3309 278.7152 299.3397 301.4216 317.3725 362.7739 381.0986 406.1076 423.8968 457.7518 504.3941 526.1317 533.6916 564.3065 601.1402 622.7927 680.2069 710.5129 722.4065 742.5764 777.9692 824.0414 845.3273 848.8791 852.6862 861.4813 950.4801 951.1965 985.2914 998.8278 1012.7793 1029.8220 1047.8179 1056.4492 1073.5913 1074.3693 1094.2265 1111.8071 1148.4802 1186.8548 1200.7200 1247.6012 1256.0786 1280.2265 1292.6213 1298.0156 1322.5052 1367.8680 1372.5567 1393.1905 1416.6939 1434.9844 1478.8723 1480.4872 1492.9319 1498.4397 1563.0249 1597.0870 1598.3041 2962.7280 3000.6423 3043.4880 3058.7184 3071.8226 3132.3586 3149.8974 3158.7013 3174.0316 3178.7635 3386.9492 3501.3442 3566.5761 8.9230 6.1398 10.1385 3.8391 6.4215 6.9788 3.2186 2.6389 6.1038 4.0985 2.0232 3.9415 5.8483 2.1729 5.4316 6.5429 5.4924 5.0222 6.6201 8.4750 5.6524 6.8533 2.8526 5.9653 3.5802 5.4367 1.7526 2.7830 7.9707 5.4192 6.9618 4.1362 7.1179 1.6214 3.3439 1.1074 1.4080 10.5891 2.1659 1.4815 2.5068 1.4120 3.8790 1.3706 4.2991 2.6594 1.3666 5.3502 2.9936 2.1650 2.5479 1.7599 1.3633 2.3494 1.1347 2.1036 1.2161 1.3549 1.8543 1.0971 1.3862 1.2653 4.5260 1.4027 4.0393 1.1088 1.6650 2.2073 1.1048 1.0893 1.1793 6.8013 6.2409 7.3105 1.0648 1.0607 1.0966 1.0562 1.1041 1.0898 1.1107 1.0889 1.0953 1.0973 1.0739 1.0665 1.0791 0.0007 0.0007 0.0024 0.0019 0.0076 0.0221 0.0136 0.0149 0.0411 0.0333 0.0364 0.0759 0.1240 0.0713 0.1895 0.2613 0.2514 0.2651 0.3544 0.5030 0.4383 0.5864 0.2772 0.6315 0.4420 0.8149 0.2858 0.4670 1.4955 1.1538 1.5910 1.1275 2.1171 0.4985 1.0864 0.3949 0.5633 4.4582 0.9196 0.6346 1.0961 0.7516 2.0678 0.7839 2.5270 1.6072 0.8539 3.4609 1.9685 1.4702 1.7328 1.2415 0.9929 1.8258 0.9417 1.7869 1.1153 1.2595 1.7906 1.0800 1.3761 1.3039 4.9895 1.5570 4.6193 1.3112 2.0201 2.8443 1.4267 1.4305 1.5602 9.7898 9.3789 11.0032 5.5067 5.6270 5.9844 5.8219 6.1381 6.3002 6.4931 6.4011 6.5013 6.5324 7.2580 7.7033 8.0877 1.5800 0.6922 0.3182 0.7307 4.7415 0.8475 1.9490 0.1634 5.5936 3.6715 30.7400 14.3656 5.5126 41.8219 8.8948 25.5437 14.9835 58.6705 20.0591 13.5791 1.5925 25.6463 0.5934 11.4061 7.9999 13.3579 172.1643 21.2981 97.4228 9.2293 1.3404 5.7808 9.6051 69.0738 28.7166 4.3844 18.1718 51.0949 3.6873 41.8206 12.3255 4.2712 79.7993 2.5552 51.1461 17.2733 43.0498 7.0109 22.8858 16.9516 68.1936 17.2204 13.1980 3.1167 5.4595 4.3076 4.1370 20.8374 103.3822 4.7190 26.3564 31.6526 1.8182 10.6164 3.5779 6.8612 244.7195 18.5721 3.1336 6.8228 33.8407 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