Gaussian 09 GINC-KIMIK2077 CBGUSER 000290757 EM64L-G09RevD.01 12-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 290.18519999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,11,15,10,12,13,9,6,7,8,3,4,5,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1,17.1,18.1/rA:33SOOO1O1OO1O1NCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;s9;s1s10;s6s7s10;s2s8s9;s2;s14;s15;s15;s16;s17;s18s19;s10;s11;s11;s9;s14;s14;s16;s17;s3;s18;s19;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22520.inp" -scrdir="/scratch/" chk=000290757.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 000290757 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 32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 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 1 1 1 1 2 2 3 6 6 7 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 18 19 19 20 3 4 5 11 13 14 29 12 32 12 13 10 13 24 11 12 21 22 23 15 25 26 16 17 18 27 19 28 20 30 20 31 33 1.6841 1.4445 1.428 1.7537 1.3719 1.4696 0.9688 1.3644 1.0003 1.2059 1.2148 1.4762 1.4098 1.0414 1.5291 1.5388 1.1393 1.1227 1.1174 1.5005 1.1074 1.1066 1.4031 1.402 1.3967 1.0943 1.398 1.089 1.3992 1.0889 1.3985 1.0887 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 13 1 12 10 10 13 9 9 9 11 11 12 1 1 1 10 10 22 6 6 7 2 2 8 2 2 2 15 15 25 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 2 3 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 11 5 11 11 14 29 32 13 24 24 11 12 21 12 21 21 10 22 23 22 23 23 7 10 10 8 9 9 15 25 26 25 26 26 16 17 17 18 27 27 19 28 28 20 30 30 20 31 31 19 33 33 103.9897 106.8576 97.8075 121.3858 111.821 111.7306 116.5075 117.0329 112.8027 117.2435 116.4773 118.1607 109.8241 112.7514 109.4241 109.7261 108.6677 106.3197 113.1282 110.9419 110.433 109.736 109.0035 103.1192 121.6306 110.7558 127.5667 125.5676 108.4173 125.8508 109.54 100.3015 109.1289 113.8512 112.9444 110.276 119.8438 120.2352 119.9209 119.9508 119.7002 120.3448 119.9001 120.2518 119.8474 120.0974 119.8644 120.0382 120.1266 119.8624 120.0109 120.0008 119.9994 119.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 4 5 11 3 3 3 4 4 4 5 5 5 14 14 13 13 13 32 32 13 13 13 24 24 24 10 10 24 24 9 9 9 12 12 12 21 21 21 9 9 11 11 21 21 2 2 25 25 26 26 14 14 17 17 14 14 16 16 15 15 27 27 15 15 28 28 16 16 30 30 17 17 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 11 11 11 11 11 11 11 11 11 13 13 14 14 14 12 12 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 29 29 29 10 22 23 10 22 23 10 22 23 8 9 15 25 26 7 10 11 12 21 11 12 21 2 8 2 8 1 22 23 1 22 23 1 22 23 6 7 6 7 6 7 16 17 16 17 16 17 18 27 18 27 19 28 19 28 20 30 20 30 20 31 20 31 19 33 19 33 18 33 18 33 -35.3435 94.1736 -150.2295 129.6403 5.8173 -107.8812 21.1138 -102.7092 143.5923 -118.6595 117.5175 3.819 0.1379 175.6917 85.4975 -154.4621 -38.6229 2.4245 -179.8864 127.4704 -109.8298 8.2679 -84.3729 38.3269 156.4245 166.1746 -18.2874 18.5638 -165.8982 38.6956 163.1775 -84.5756 -85.7752 38.7067 150.9536 158.361 -77.1571 35.0898 25.0752 -157.4073 147.8299 -34.6526 -94.8285 82.6889 -84.809 95.3084 163.8213 -16.0614 37.0504 -142.8322 -179.3136 1.4347 0.5694 -178.6823 179.2343 -1.0562 -0.6483 179.0612 -0.1076 179.934 179.1391 -0.8192 0.2662 -179.867 -179.4444 0.4224 -0.2754 179.8429 179.6828 -0.1989 0.1959 -179.9224 -179.6707 0.211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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= 11325 NPrTT= 57749 LenC2= 9526 LenP2D= 29997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.00D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00148 0.00212 0.00307 0.00567 0.00808 0.01046 0.01311 0.01548 0.01874 0.02074 0.02088 0.02099 0.02106 0.02108 0.02114 0.02119 0.02120 0.02195 0.02381 0.03740 0.04332 0.04696 0.05201 0.06023 0.06703 0.06842 0.07104 0.07269 0.07991 0.08267 0.10130 0.11605 0.11844 0.12347 0.13936 0.15724 0.15893 0.15980 0.15999 0.16000 0.16005 0.16023 0.16309 0.17201 0.18828 0.19625 0.20199 0.21992 0.21998 0.22670 0.23273 0.23432 0.23566 0.24635 0.25253 0.25341 0.25538 0.26987 0.27803 0.28305 0.29664 0.31234 0.31723 0.32591 0.32817 0.33000 0.33205 0.33596 0.34442 0.34930 0.34942 0.34954 0.34967 0.36823 0.37236 0.37982 0.41664 0.41735 0.42020 0.45134 0.45547 0.45779 0.46042 0.46764 0.47651 0.50098 0.51133 0.53327 0.68400 0.93606 0.98270 1.01411 RFO step: Lambda=-4.00816731D-08. 1 2 0.00059140 0.00000017 0.00000010 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.51493 3.06422 3.05198 3.64395 2.62880 2.85180 1.88998 2.62508 1.87891 2.35409 2.38813 2.75516 2.60946 1.93096 2.90667 2.90172 2.10386 2.07804 2.07830 2.85823 2.08034 2.08470 2.68197 2.68004 2.66897 2.07057 2.66936 2.07307 2.67380 2.07057 2.67323 2.07050 2.07098 1.92262 1.90501 1.62229 2.08028 1.90540 1.97368 2.01711 1.88903 1.92182 2.08518 2.08217 2.10729 1.98051 1.96835 1.90774 1.93634 1.80883 1.85021 1.89089 1.81961 1.82202 1.97325 1.95465 1.98876 2.16574 1.95652 2.15916 2.19639 1.92357 2.16316 1.94901 1.78771 1.87769 1.95706 1.95373 1.93054 2.10186 2.10061 2.08071 2.09962 2.07877 2.10470 2.10353 2.08637 2.09328 2.09718 2.09195 2.09405 2.09364 2.09435 2.09519 2.09168 2.09628 2.09522 -1.30642 1.00866 3.02781 2.49923 0.39327 -1.69832 0.53512 -1.57083 2.62076 -1.82444 2.35280 0.26120 0.01948 -3.13408 1.55571 -2.63000 -0.59468 0.10053 -3.10299 1.22014 -2.84242 -0.78908 -2.06045 0.16016 2.21351 3.08063 -0.07266 0.08009 -3.07320 0.99812 3.00575 -1.00208 -1.23911 0.76852 3.04388 3.06532 -1.21024 1.06512 0.22950 -2.97375 2.47329 -0.72996 -1.85742 1.22251 -1.58723 1.55803 2.70095 -0.43697 0.51934 -2.61858 -3.14049 0.01546 -0.00252 -3.12976 -3.14136 -0.00202 0.00386 -3.13999 0.00071 3.13949 3.12774 -0.01668 -0.00338 -3.13994 3.14048 0.00392 -0.00020 3.13864 -3.13897 -0.00013 0.00153 -3.13732 3.13809 -0.00076 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00004 0.00001 -0.00006 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00001 0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00005 -0.00005 -0.00003 -0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.00007 0.00001 0.00004 0.00000 -0.00005 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00021 0.00024 0.00009 0.00004 -0.00009 0.00000 -0.00023 0.00004 0.00004 -0.00006 -0.00002 0.00001 0.00001 0.00003 -0.00009 0.00006 0.00000 0.00013 -0.00001 -0.00015 0.00001 0.00012 -0.00011 0.00002 0.00004 -0.00007 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00002 0.00006 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 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0.00001 -0.00003 -0.00005 0.00004 0.00014 -0.00013 -0.00007 -0.00001 -0.00003 0.00003 0.00005 -0.00003 -0.00002 0.00004 -0.00001 -0.00003 0.00002 0.00002 0.00006 0.00004 -0.00003 -0.00001 0.00000 -0.00006 0.00001 0.00001 -0.00001 0.00002 -0.00007 0.00004 -0.00001 -0.00007 0.00003 0.00005 -0.00001 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00057 -0.00053 -0.00070 0.00005 0.00000 0.00006 0.00003 -0.00002 0.00005 -0.00004 -0.00009 -0.00002 0.00017 0.00005 -0.00007 -0.00006 -0.00007 -0.00004 0.00007 -0.00006 -0.00010 -0.00006 0.00029 0.00025 0.00029 0.00001 -0.00011 -0.00035 -0.00047 0.00006 0.00014 0.00005 0.00005 0.00014 0.00005 0.00004 0.00013 0.00004 -0.00022 -0.00010 -0.00025 -0.00013 -0.00023 -0.00012 -0.00054 -0.00050 -0.00047 -0.00043 -0.00052 -0.00048 0.00008 0.00003 0.00004 0.00000 -0.00004 -0.00005 0.00000 -0.00001 -0.00004 -0.00005 0.00000 0.00000 -0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00004 0.00007 -0.00001 0.00002 0.00001 -0.00002 0.00008 -0.00013 -0.00001 -0.00003 0.00003 -0.00009 0.00001 0.00006 0.00000 -0.00018 -0.00002 0.00005 -0.00001 -0.00007 0.00004 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00024 0.00020 0.00014 0.00017 -0.00023 -0.00006 -0.00025 0.00002 0.00007 -0.00001 -0.00005 -0.00002 0.00005 0.00002 -0.00013 0.00008 0.00001 0.00018 0.00003 -0.00018 0.00001 0.00012 -0.00017 0.00004 0.00005 -0.00008 0.00004 -0.00005 0.00002 -0.00003 -0.00004 0.00001 0.00010 -0.00005 0.00001 -0.00005 0.00005 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00023 0.00019 -0.00003 0.00031 0.00019 0.00045 0.00024 0.00013 0.00038 0.00009 -0.00003 0.00023 0.00016 0.00014 0.00005 0.00014 0.00013 -0.00006 -0.00001 0.00036 0.00020 0.00026 0.00044 0.00028 0.00033 0.00003 0.00001 -0.00006 -0.00007 0.00003 0.00019 0.00007 0.00009 0.00025 0.00013 0.00009 0.00025 0.00013 -0.00052 -0.00047 -0.00061 -0.00056 -0.00057 -0.00052 -0.00071 -0.00071 -0.00070 -0.00070 -0.00075 -0.00075 0.00005 0.00004 0.00005 0.00005 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00002 3.51494 3.06420 3.05206 3.64382 2.62878 2.85177 1.89001 2.62499 1.87891 2.35415 2.38813 2.75498 2.60944 1.93100 2.90666 2.90165 2.10391 2.07804 2.07834 2.85821 2.08033 2.08470 2.68194 2.68006 2.66898 2.07058 2.66935 2.07307 2.67378 2.07056 2.67324 2.07050 2.07098 1.92258 1.90477 1.62249 2.08041 1.90558 1.97345 2.01705 1.88878 1.92184 2.08525 2.08216 2.10724 1.98050 1.96839 1.90776 1.93621 1.80891 1.85022 1.89107 1.81964 1.82184 1.97326 1.95477 1.98859 2.16577 1.95656 2.15908 2.19643 1.92352 2.16318 1.94897 1.78767 1.87770 1.95717 1.95368 1.93055 2.10181 2.10065 2.08072 2.09963 2.07878 2.10468 2.10352 2.08636 2.09330 2.09716 2.09196 2.09406 2.09364 2.09436 2.09517 2.09169 2.09627 2.09522 -1.30619 1.00884 3.02778 2.49954 0.39347 -1.69787 0.53537 -1.57070 2.62114 -1.82435 2.35277 0.26143 0.01964 -3.13394 1.55576 -2.62986 -0.59455 0.10047 -3.10300 1.22050 -2.84222 -0.78882 -2.06002 0.16044 2.21384 3.08066 -0.07265 0.08003 -3.07327 0.99815 3.00594 -1.00201 -1.23902 0.76878 3.04401 3.06541 -1.20998 1.06525 0.22898 -2.97422 2.47268 -0.73052 -1.85800 1.22199 -1.58794 1.55732 2.70025 -0.43768 0.51859 -2.61934 -3.14043 0.01550 -0.00247 -3.12971 -3.14138 -0.00205 0.00383 -3.14002 0.00067 3.13947 3.12770 -0.01669 -0.00339 -3.13996 3.14047 0.00390 -0.00020 3.13865 -3.13899 -0.00015 0.00155 -3.13730 3.13811 -0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.002110 0.000591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.820134e-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 1 1 1 1 2 2 3 6 6 7 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 18 19 19 20 3 4 5 11 13 14 29 12 32 12 13 10 13 24 11 12 21 22 23 15 25 26 16 17 18 27 19 28 20 30 20 31 33 1.86 1.6215 1.615 1.9283 1.3911 1.5091 1.0001 1.3891 0.9943 1.2457 1.2637 1.458 1.3809 1.0218 1.5381 1.5355 1.1133 1.0997 1.0998 1.5125 1.1009 1.1032 1.4192 1.4182 1.4124 1.0957 1.4126 1.097 1.4149 1.0957 1.4146 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 3 4 4 5 13 1 12 10 10 13 9 9 9 11 11 12 1 1 1 10 10 22 6 6 7 2 2 8 2 2 2 15 15 25 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 2 3 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 11 5 11 11 14 29 32 13 24 24 11 12 21 12 21 21 10 22 23 22 23 23 7 10 10 8 9 9 15 25 26 25 26 26 16 17 17 18 27 27 19 28 28 20 30 30 20 31 31 19 33 33 110.1579 109.1488 92.9503 119.1911 109.1715 113.0836 115.5721 108.2335 110.1121 119.4719 119.2997 120.7391 113.475 112.778 109.3054 110.9443 103.6382 106.0094 108.3398 104.256 104.3938 113.0591 111.993 113.9476 124.0876 112.1001 123.711 125.8439 110.2122 123.9401 111.6699 102.4282 107.5837 112.1313 111.9404 110.6119 120.4276 120.3559 119.2162 120.2992 119.1049 120.5907 120.5236 119.5401 119.9361 120.1596 119.8598 119.9804 119.9567 119.9974 120.0453 119.8444 120.108 120.0475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 4 5 11 3 3 3 4 4 4 5 5 5 14 14 13 13 13 32 32 13 13 13 24 24 24 10 10 24 24 9 9 9 12 12 12 21 21 21 9 9 11 11 21 21 2 2 25 25 26 26 14 14 17 17 14 14 16 16 15 15 27 27 15 15 28 28 16 16 30 30 17 17 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 11 11 11 11 11 11 11 11 11 13 13 14 14 14 12 12 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 29 29 29 10 22 23 10 22 23 10 22 23 8 9 15 25 26 7 10 11 12 21 11 12 21 2 8 2 8 1 22 23 1 22 23 1 22 23 6 7 6 7 6 7 16 17 16 17 16 17 18 27 18 27 19 28 19 28 20 30 20 30 20 31 20 31 19 33 19 33 18 33 18 -74.8526 57.7918 173.4807 143.1952 22.533 -97.3068 30.6603 -90.0019 150.1583 -104.5325 134.8053 14.9655 1.116 -179.5698 89.1354 -150.6876 -34.0727 5.76 -177.7884 69.9091 -162.859 -45.2109 -118.0553 9.1767 126.8248 176.507 -4.163 4.5886 -176.0814 57.188 172.2167 -57.4148 -70.9957 44.0331 174.4015 175.6297 -69.3415 61.027 13.1495 -170.3832 141.7091 -41.8236 -106.4225 70.0448 -90.9418 89.2685 154.753 -25.0367 29.756 -150.0338 -179.9366 0.8859 -0.1445 -179.3219 -179.9866 -0.116 0.2211 -179.9083 0.0409 179.8794 179.2061 -0.9554 -0.1937 -179.9055 179.9363 0.2244 -0.0116 179.8311 -179.8499 -0.0072 0.0874 -179.7553 179.7991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.18519999999984 AuxInfo=1/0/N:20,18,19,16,17,14,11,15,10,12,13,9,6,7,8,3,4,5,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1,17.1,18.1/rA:33SOOO1O1OO1O1NCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;s9;s1s10;s6s7s10;s2s8s9;s2;s14;s15;s15;s16;s17;s18s19;s10;s11;s11;s9;s14;s14;s16;s17;s3;s18;s19;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.839802 0.000000 1.684073 6.436598 0.000000 1.444536 4.393359 2.469612 0.000000 1.428047 5.154907 2.504048 2.504930 0.000000 4.269073 3.995204 5.027606 3.624303 5.506420 0.000000 3.860484 5.645549 3.930494 3.782887 5.207375 2.245363 0.000000 4.910407 2.301477 6.343231 5.009263 5.281920 3.949113 4.991791 0.000000 2.902469 2.256522 4.368361 2.698772 3.605948 2.656995 3.641849 2.338707 0.000000 2.742341 3.616605 3.798347 2.935467 3.720044 2.391197 2.466744 2.839289 1.476180 0.000000 1.753703 4.642812 2.591134 2.654325 2.639933 3.640445 2.916659 3.926898 2.459361 1.529149 0.000000 3.442119 4.442617 4.024628 3.219132 4.722567 1.364443 1.205885 3.925016 2.510788 1.538818 2.508924 0.000000 4.195109 1.371918 5.715592 4.043371 4.638145 3.358188 4.658403 1.214823 1.409821 2.464161 3.578357 3.488834 0.000000 6.219753 1.469630 7.843041 5.846742 6.386353 5.191285 6.912541 2.753933 3.625477 4.866809 5.918717 5.713042 2.416962 0.000000 7.164473 2.426235 8.694504 6.659435 7.548616 5.175250 7.104476 3.293982 4.351732 5.409570 6.693094 5.943633 3.148102 1.500548 0.000000 7.522582 3.214390 8.959446 7.159986 8.008101 5.120546 6.887703 3.081920 4.628139 5.357045 6.730751 5.813978 3.378507 2.513147 1.403125 0.000000 7.996972 3.312913 9.494461 7.280480 8.428280 5.765430 7.877953 4.612895 5.283835 6.409416 7.711148 6.738425 4.271893 2.517134 1.402003 2.428344 0.000000 8.631115 4.454588 9.977849 8.177850 9.236871 5.674810 7.490803 4.308744 5.735808 6.324146 7.778899 6.514988 4.609916 3.796666 2.424092 1.396667 2.799775 0.000000 9.048352 4.527248 10.461622 8.285099 9.604254 6.263169 8.409943 5.507211 6.277169 7.236776 8.640884 7.351582 5.299393 3.799962 2.423663 2.798819 1.398012 2.422849 0.000000 9.336957 4.994162 10.686172 8.695332 9.970691 6.224080 8.233726 5.384437 6.474346 7.201384 8.673292 7.252630 5.440883 4.299326 2.798830 2.422443 2.423391 1.399157 1.398497 0.000000 3.697583 3.850827 4.686637 4.055215 4.485107 2.923269 2.927934 2.359624 2.143749 1.139284 2.179795 2.156662 2.512411 4.852980 5.285434 4.969850 6.426050 5.904502 7.172070 6.946605 0.000000 2.396542 5.642556 2.466700 3.280705 3.368505 3.914147 2.502228 4.754119 3.414304 2.181344 1.122713 2.592189 4.520744 6.913382 7.570193 7.480971 8.577851 8.423699 9.410791 9.343185 2.634560 0.000000 2.385887 4.839314 3.253051 3.513074 2.688258 4.515663 3.843874 3.806970 2.914944 2.167906 1.117450 3.421998 3.711073 5.951461 6.838409 6.820979 7.977297 7.948371 8.959633 8.948770 2.347799 1.754622 0.000000 2.854541 2.392183 4.271182 2.143357 3.660377 2.548620 3.781311 3.223833 1.041440 2.152798 2.953386 2.690089 2.111411 3.859693 4.540691 5.029004 5.230027 6.059886 6.228988 6.596025 3.039561 3.842479 3.616776 0.000000 6.520072 1.992044 8.171549 6.054017 6.550986 5.871533 7.630760 3.732548 4.204669 5.578155 6.496220 6.426075 3.210383 1.107407 2.195874 3.446618 2.679659 4.607133 4.067307 4.854512 5.716506 7.543961 6.546850 4.237614 0.000000 6.368821 2.109550 8.001280 6.243018 6.389397 5.707294 7.186641 2.478676 3.882398 4.973988 5.909421 6.020233 2.563314 1.106591 2.184224 2.730911 3.381048 4.091390 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7.290295 6.968027 5.564345 4.805020 2.515548 5.016813 11.277791 0.000000 10.081129 5.398516 11.801210 10.062086 9.858879 8.468538 10.197159 6.699930 7.140050 8.280585 9.379804 9.046611 6.327466 4.719618 3.449251 3.924137 2.177933 3.442132 1.095662 2.180288 8.068217 10.307153 9.128044 7.059519 4.788836 5.550161 5.019741 2.507809 12.433560 4.348017 0.000000 4.646275 5.506108 5.664326 3.526956 5.922460 0.994275 2.433183 5.782948 3.626139 3.298580 4.400309 1.966757 4.947938 6.979403 7.427983 7.768142 7.899226 8.517835 8.637134 8.928338 3.850439 4.592974 5.359464 3.159889 7.448240 7.416154 7.672490 7.921583 6.246784 8.990127 9.190070 0.000000 10.525486 6.168188 12.044555 10.730190 10.453073 8.920345 10.222265 6.593815 7.542833 8.360592 9.403109 9.220491 6.636361 5.447674 3.935167 3.443412 3.441177 2.181443 2.180520 1.095913 7.828243 10.186766 9.052883 7.748792 5.948988 5.948776 4.353555 4.347264 12.810403 2.512184 2.511934 9.671265 0.000000 0.6374354 0.1337108 0.1241476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 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 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 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 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= 11325 NPrTT= 57749 LenC2= 9397 LenP2D= 29338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.11D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1404.12280523667 -1404.01939224548 0.103412991191 -1404.57358074216 -0.554188496676 -1404.43232002958 0.141260712575 -1404.75787965934 -0.325559629759 -1404.82384287320 -0.065963213863 -1404.82889030574 -0.005047432539 -1404.82964414090 -0.000753835154 -1404.82969507881 -0.000050937913 -1404.82969905481 -0.000003976004 -1404.82973451092 -0.000035456111 -1404.82973374529 0.000000765634 -1404.82973503891 -0.000001293622 -1404.82973505954 -0.000000020623 -1404.82973511301 -0.000000053476 -1404.82973511513 -0.000000002120 -1404.82973511528 -0.000000000145 -1404.82973511531 -0.000000000039 -1404.82973511532 -0.000000000005 -1404.82973512 19 1.401458441155e+03 -6.830427211155e+03 2.261186377526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.57308019e-01 -2.28703762e-01 1.12569160e+00 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 16 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.054069957 -0.096680435 0.047438856 0.010099330 0.013786609 0.003350647 0.053749515 -0.032686854 0.010050058 -0.092054988 0.113842885 0.126954811 -0.001390159 0.048585054 -0.199419540 -0.023894459 0.013110233 0.012351850 0.060826218 -0.025973498 0.021097050 -0.010894698 -0.060685272 -0.015803411 -0.013065816 -0.011607936 0.010177190 -0.007263176 0.003748677 -0.001564266 0.003105650 -0.089571072 -0.000812681 -0.042054095 0.015357430 -0.020292975 0.032416120 0.054512135 0.013227977 -0.005082453 0.008199627 -0.008237413 0.000209642 0.003677810 -0.011155031 0.004145808 -0.010022409 -0.004959127 -0.000834460 0.005705796 -0.000625331 0.000476410 -0.009212531 0.002962412 -0.005358963 0.007631484 0.005809444 -0.006185926 -0.003561709 0.008121992 0.004102604 0.018492877 0.000836820 -0.005914648 0.014020339 -0.001242111 -0.000994655 0.015012812 0.003246693 -0.001568894 -0.010208924 -0.008604717 -0.006031501 -0.005345877 0.000444223 -0.000319106 0.000196468 0.001690315 -0.000464716 0.000478561 -0.000921491 0.000163794 0.004660586 -0.002255434 0.004481800 0.019957022 0.007485623 -0.000210761 -0.004494009 0.001122470 -0.002914409 0.002948913 0.002518125 0.001675943 -0.002414939 -0.006619534 -0.003024911 -0.001459851 0.003626507 0.199419540 0.035670441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1404.92759719738 -1404.92762126134 -0.000024063961 -1404.92762048717 0.000000774171 -1404.92762138968 -0.000000902508 -1404.92762141515 -0.000000025467 -1404.92762144192 -0.000000026774 -1404.92762144384 -0.000000001925 -1404.92762144400 -0.000000000157 -1404.92762144395 0.000000000049 -1404.92762144403 -0.000000000077 -1404.92762144 10 1.399380847451e+03 -6.734759836696e+03 2.215135700651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74110 1.22730 0.97817 1.00544 1.17464 0.52027 1.79546 1.79747 1.79633 0.21032 0.20909 0.20823 0.66551 0.70463 0.70058 0.48620 0.43674 0.29298 1.13240 0.85929 0.95154 0.89084 1.02776 1.16184 1.22536 0.23911 0.35187 0.43015 1.13263 0.85922 0.96343 0.95888 1.00248 1.08583 1.25464 0.35812 0.43813 0.51219 1.13287 0.85888 0.98196 1.01594 1.18400 1.13286 0.94225 0.48158 0.44296 0.33923 1.13290 0.85885 0.98524 1.01496 1.08540 1.19615 0.97061 0.42936 0.46443 0.35907 1.13233 0.85940 0.95244 0.88393 1.20279 1.16985 1.08190 0.43347 0.39631 0.30681 1.13255 0.85912 0.97969 0.85391 1.04760 1.09944 1.22527 0.24168 0.35863 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0.53243 0.86481 0.91637 0.81655 0.16181 0.00533 0.18840 0.49924 0.17985 0.49750 0.16212 0.49771 0.16069 0.47531 0.14191 0.51443 0.25859 0.50865 0.24560 0.51191 0.21932 0.51559 0.24926 0.47359 0.14425 0.51569 0.25533 0.51582 0.25557 0.46660 0.13145 0.51569 0.25359 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 S O O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H 1.049555 -0.270156 -0.565553 -0.512515 -0.496970 -0.419237 -0.208187 -0.309629 -0.398799 -0.186476 -0.603793 0.197375 0.334042 -0.477304 0.463706 -0.365977 -0.379592 -0.228102 -0.225649 -0.231495 0.320913 0.340381 0.341607 0.382783 0.226974 0.245751 0.268772 0.235147 0.382157 0.228988 0.228609 0.401956 0.230718 0.00000 -7.03612866e-01 -2.26790779e-01 8.02094963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7884 -0.5764 2.0387 2.7726 -116.4626 -123.2999 -120.1560 0.0628 -5.0457 3.1958 3.5103 -3.3271 -0.1832 0.0628 -5.0457 3.1958 -135.4280 -66.5880 105.4233 -65.7306 17.1735 5.7254 -6.9862 -1.9535 28.3914 14.0081 -8497.2289 -877.1369 -1286.8153 -82.4526 -320.0827 -399.9811 149.5722 463.2365 207.6817 -1552.2599 -1532.7863 -384.3998 -2.8923 100.9028 -60.5130 0 -1404.9276214 5.891E-9 1.845E-5 2.6097965,-2.473626,-0.1361705,0.0467161,-3.7513817,2.3759758 C01[X(C11H13N1O7S1)] -0.7036129 -0.2267908 0.802095 @ 0.000007561 -0.000031979 0.000088188 -0.000000532 0.000005433 0.000006917 0.000011810 -0.000015013 -0.000008925 0.000015327 -0.000007381 -0.000019349 -0.000019031 -0.000008007 -0.000046238 0.000011382 -0.000018735 -0.000028584 0.000029250 -0.000024999 0.000002970 -0.000002549 -0.000005988 -0.000003826 0.000023769 -0.000074226 -0.000010971 -0.000032059 0.000036661 0.000009440 0.000002062 0.000049897 0.000013574 -0.000050347 0.000042609 -0.000003427 -0.000000543 0.000010552 0.000000973 0.000000811 -0.000004601 -0.000000796 0.000001601 -0.000003009 0.000001566 0.000001143 0.000015814 -0.000001290 -0.000005316 0.000002588 0.000007126 -0.000008888 -0.000000398 0.000004417 0.000003464 0.000009616 -0.000005081 0.000005396 0.000004003 -0.000002541 -0.000011080 -0.000015175 0.000014034 -0.000004948 -0.000005614 -0.000004381 0.000004998 -0.000002786 -0.000016753 0.000003315 0.000021464 0.000002083 0.000010859 0.000000666 -0.000004483 0.000000692 -0.000005570 0.000001663 0.000000064 -0.000000991 0.000002324 0.000003499 0.000001966 -0.000002786 -0.000001559 0.000005872 -0.000002120 -0.000001873 0.000005729 0.000003491 0.000001184 0.000004520 -0.000000979 0.000001803 0.000000546 0.000002886 -0.000001267 0.000006536 0.000000877 290.18519999999984 AuxInfo=1/0/N:20,18,19,16,17,14,11,15,10,12,13,9,6,7,8,3,4,5,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1,17.1,18.1/rA:33SOOO1O1OO1O1NCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;s9;s1s10;s6s7s10;s2s8s9;s2;s14;s15;s15;s16;s17;s18s19;s10;s11;s11;s9;s14;s14;s16;s17;s3;s18;s19;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000290757 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H13NO7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.18519999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,11,15,10,12,13,9,6,7,8,3,4,5,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1,17.1,18.1/rA:33SOOO1O1OO1O1NCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;s9;s1s10;s6s7s10;s2s8s9;s2;s14;s15;s15;s16;s17;s18s19;s10;s11;s11;s9;s14;s14;s16;s17;s3;s18;s19;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26629.inp" -scrdir="/scratch/" chk=000290757-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 000290757 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 32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 2 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| 0.000233 0.000066 0.087137 0.029931 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.640792e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1715.3157014499 234 544 234 79 79 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 0 290.18519999999984 AuxInfo=1/0/N:20,18,19,16,17,14,11,15,10,12,13,9,6,7,8,3,4,5,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1,17.1,18.1/rA:33SOOO1O1OO1O1NCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;s9;s1s10;s6s7s10;s2s8s9;s2;s14;s15;s15;s16;s17;s18s19;s10;s11;s11;s9;s14;s14;s16;s17;s3;s18;s19;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.744807 0.000000 1.860020 6.498416 0.000000 1.621514 4.967220 2.857917 0.000000 1.615039 4.479558 2.835274 2.791445 0.000000 4.052789 4.558987 5.270392 3.149066 5.226057 0.000000 3.726677 5.925964 4.122611 3.322218 5.259934 2.328364 0.000000 4.269307 2.364547 5.595825 5.068937 4.231501 4.800245 5.225086 0.000000 3.148812 2.273607 4.785653 3.229646 3.657249 2.640482 3.663269 2.335048 0.000000 2.819699 3.643258 4.026814 3.049919 3.834404 2.427456 2.456210 2.813694 1.457968 0.000000 1.928292 4.381736 2.747215 2.898491 2.961201 3.663873 2.937525 3.122622 2.505633 1.538142 0.000000 3.309627 4.731428 4.258571 2.852854 4.664878 1.389133 1.245733 4.303114 2.493395 1.535524 2.532243 0.000000 3.905130 1.391098 5.510617 4.353186 3.928366 3.954723 4.867248 1.263742 1.380865 2.452241 3.135810 3.763699 0.000000 5.902594 1.509108 7.570160 6.337909 5.355853 6.025701 7.281124 2.802933 3.661755 4.901391 5.463880 6.123541 2.454565 0.000000 7.067746 2.500157 8.700243 7.416813 6.715085 6.507131 7.830735 3.432365 4.417363 5.548388 6.335377 6.686559 3.258183 1.512510 0.000000 7.430321 3.361074 8.892770 7.933069 7.210672 6.842548 7.853378 3.319295 4.784524 5.620259 6.360442 6.823314 3.592699 2.544844 1.419240 0.000000 8.078865 3.344427 9.797537 8.210244 7.744548 7.059815 8.666184 4.741222 5.306080 6.529336 7.470443 7.480282 4.346930 2.543055 1.418217 2.447548 0.000000 8.688930 4.600464 10.121130 9.108399 8.572279 7.656881 8.695945 4.566703 5.895864 6.639234 7.499363 7.711879 4.833322 3.842651 2.455928 1.412359 2.824100 0.000000 9.250065 4.589321 10.925052 9.350897 9.026640 7.851410 9.436393 5.685942 6.326899 7.424935 8.461785 8.298793 5.418408 3.843234 2.457975 2.828479 1.412567 2.448519 0.000000 9.524753 5.106383 11.073629 9.760325 9.395552 8.128481 9.451850 5.615606 6.584920 7.475357 8.476385 8.406035 5.622662 4.351764 2.839256 2.450458 2.447874 1.414916 1.414611 0.000000 3.776952 3.940373 4.759912 4.142681 4.702583 3.028979 2.807676 2.641555 2.106752 1.113317 2.100692 2.130790 2.654536 5.004826 5.397236 5.197964 6.430276 6.083854 7.165849 7.014460 0.000000 2.443744 5.445279 2.489051 3.308070 3.687408 4.031790 2.613136 4.039824 3.463223 2.213617 1.099650 2.707946 4.164668 6.519879 7.316769 7.226526 8.458604 8.289087 9.383110 9.308842 2.529991 0.000000 2.445855 4.165660 3.219747 3.713048 2.884582 4.539933 3.976373 2.529902 2.786446 2.200552 1.099789 3.500256 2.902577 4.992429 5.897849 5.837979 7.146008 7.033618 8.152807 8.105469 2.456993 1.844057 0.000000 3.452927 2.423258 5.177656 3.063422 3.969497 2.237501 3.841937 3.242416 1.021819 2.151259 3.252045 2.612074 2.096020 3.928421 4.674495 5.258350 5.326631 6.309360 6.366575 6.803148 2.903640 4.142900 3.684237 0.000000 6.278395 2.050463 8.004242 6.611404 5.552253 6.536053 7.951756 3.767428 4.288643 5.632488 6.147889 6.763558 3.254077 1.100866 2.180403 3.434585 2.695681 4.609837 4.090756 4.873213 5.886900 7.235529 5.718193 4.356486 0.000000 5.703182 2.121386 7.224712 6.412826 5.024171 6.432774 7.367665 2.435937 3.872713 4.917268 5.195514 6.296583 2.542014 1.103177 2.179811 2.712634 3.419300 4.100817 4.600766 4.873037 4.966578 6.222370 4.530920 4.359657 1.812172 0.000000 6.895558 3.422396 8.219330 7.582696 6.685515 6.719638 7.425805 2.642960 4.516796 5.157821 5.703191 6.481072 3.275286 2.740303 2.174304 1.095701 3.436795 2.184123 3.924087 3.446842 4.664179 6.516842 5.070149 5.175472 3.758134 2.504136 0.000000 8.098447 3.406712 9.888159 8.102975 7.682497 7.122209 8.899289 5.234968 5.466629 6.809192 7.741534 7.673588 4.632175 2.745954 2.179205 3.441208 1.097022 3.921121 2.178399 3.441785 6.879551 8.771665 7.481693 5.313000 2.476161 3.741090 4.340992 0.000000 2.371509 7.067568 1.000132 3.150576 2.998303 5.917090 4.912842 6.363364 5.488220 4.879583 3.661775 5.038432 6.205270 8.122105 9.340070 9.629650 10.400123 10.898378 11.585168 11.814140 5.686429 3.484882 4.073813 5.771464 8.446406 7.781925 8.984319 10.408012 0.000000 9.152350 5.415915 10.451635 9.659509 9.111156 8.146132 8.952195 4.951565 6.452107 6.996387 7.791670 8.071948 5.421375 4.719550 3.447188 2.176296 3.919792 1.095697 3.441678 2.179894 6.296066 8.480101 7.290294 6.968027 5.564346 4.805020 2.515548 5.016813 11.277791 0.000000 10.081129 5.398517 11.801210 10.062086 9.858880 8.468539 10.197160 6.699930 7.140051 8.280586 9.379805 9.046612 6.327466 4.719618 3.449250 3.924137 2.177933 3.442133 1.095662 2.180288 8.068217 10.307154 9.128045 7.059520 4.788836 5.550161 5.019742 2.507808 12.433560 4.348017 0.000000 4.646275 5.506108 5.664326 3.526956 5.922459 0.994274 2.433183 5.782947 3.626138 3.298580 4.400309 1.966757 4.947938 6.979403 7.427983 7.768141 7.899225 8.517834 8.637133 8.928337 3.850439 4.592974 5.359464 3.159888 7.448239 7.416154 7.672489 7.921582 6.246784 8.990126 9.190070 0.000000 10.525486 6.168188 12.044555 10.730190 10.453073 8.920345 10.222265 6.593815 7.542832 8.360592 9.403109 9.220490 6.636360 5.447673 3.935167 3.443412 3.441177 2.181443 2.180519 1.095912 7.828243 10.186766 9.052883 7.748792 5.948988 5.948776 4.353555 4.347264 12.810403 2.512184 2.511934 9.671264 0.000000 C11H13NO7S 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 0 290.18519999999984 AuxInfo=1/0/N:20,18,19,16,17,14,11,15,10,12,13,9,6,7,8,3,4,5,2,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1,17.1,18.1/rA:33SOOO1O1OO1O1NCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;s1;;;;;s9;s1s10;s6s7s10;s2s8s9;s2;s14;s15;s15;s16;s17;s18s19;s10;s11;s11;s9;s14;s14;s16;s17;s3;s18;s19;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6374355 0.1337108 0.1241476 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= 11325 NPrTT= 57749 LenC2= 9397 LenP2D= 29338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.11D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1404.16253990433 -1403.61589271721 0.546647187118 -1404.24283292156 -0.626940204349 -1402.65831202971 1.584520891854 -1404.62696243369 -1.968650403983 -1404.70477124083 -0.077808807137 -1404.88884965378 -0.184078412954 -1404.92355334313 -0.034703689351 -1404.92644747424 -0.002894131111 -1404.92722707753 -0.000779603284 -1404.92756067171 -0.000333594178 -1404.92756649230 -0.000005820597 -1404.92757170842 -0.000005216121 -1404.92762771419 -0.000056005765 -1404.92762777823 -0.000000064045 -1404.92762796687 -0.000000188631 -1404.92762803290 -0.000000066034 -1404.92762818989 -0.000000156995 -1404.92762819451 -0.000000004612 -1404.92762819506 -0.000000000549 -1404.92762819512 -0.000000000062 -1404.92762819510 0.000000000021 -1404.92762820 22 1.399380873569e+03 -6.734759770020e+03 2.215135566806e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500055. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.47D+02 6.98D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.11D+02 4.09D+00. 99 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.03D+00 1.44D-01. 99 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 6.60D-04 1.91D-03. 84 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.10D-07 3.75D-05. 13 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.52D-11 3.99D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.28D-15 5.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 496 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.200 -14.377 142.353 8.947 3.307 156.656 347.301 -11.316 291.627 37.688 -2.702 380.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2358.600S 2018-04-13T00:57:19.000+02:00 -88.32564 -18.84118 -18.81296 -18.81063 -18.79474 -18.79372 -18.79330 -18.76107 -14.05094 -10.07253 -10.06053 -10.00861 -9.97937 -9.96391 -9.92268 -9.91487 -9.91477 -9.91397 -9.91275 -9.91060 -7.91623 -5.93588 -5.93524 -5.93300 -1.04915 -1.02010 -1.01111 -0.96992 -0.93939 -0.92925 -0.90829 -0.88389 -0.78562 -0.76692 -0.71286 -0.69196 -0.68121 -0.63918 -0.62604 -0.57721 -0.56236 -0.55425 -0.53927 -0.52181 -0.50119 -0.48129 -0.47848 -0.46595 -0.44946 -0.44170 -0.43352 -0.42844 -0.42416 -0.41691 -0.41018 -0.40048 -0.39892 -0.38872 -0.38134 -0.37954 -0.37188 -0.36785 -0.36193 -0.33292 -0.31854 -0.31655 -0.30509 -0.30158 -0.29553 -0.28532 -0.27243 -0.26860 -0.26323 -0.26082 -0.25548 -0.24573 -0.24428 -0.23318 -0.23103 -0.13137 -0.07829 -0.07530 -0.05578 -0.04462 -0.02523 -0.02375 0.00099 0.01614 0.03960 0.04679 0.07477 0.08526 0.09025 0.09578 0.10054 0.10524 0.12400 0.12667 0.12866 0.13313 0.14014 0.15144 0.15530 0.15587 0.16891 0.17960 0.18164 0.18649 0.21711 0.22003 0.23079 0.24156 0.25533 0.25902 0.27390 0.27819 0.28126 0.28744 0.29370 0.30197 0.31423 0.32307 0.33098 0.33605 0.34009 0.34350 0.35207 0.35670 0.36257 0.37088 0.37646 0.38909 0.39231 0.39582 0.41147 0.41562 0.42147 0.43346 0.43750 0.44904 0.45473 0.46361 0.47558 0.48223 0.49455 0.50763 0.51409 0.53254 0.56769 0.57440 0.58060 0.59367 0.59810 0.60788 0.61265 0.61967 0.62270 0.63405 0.64920 0.65457 0.67401 0.69364 0.70891 0.71892 0.72874 0.73865 0.75542 0.76509 0.79094 0.79520 0.80501 0.81715 0.81893 0.82699 0.84386 0.84773 0.86171 0.87581 0.88664 0.90503 0.91583 0.92403 0.93965 0.94341 0.97415 0.98243 0.98825 1.00960 1.02029 1.04045 1.10262 1.11142 1.13169 1.14155 1.15194 1.16857 1.18541 1.23361 1.25510 1.30997 1.31390 1.34306 1.38196 1.44914 1.48243 1.59306 1.62374 1.67373 1.69320 1.73931 5.03340 5.04276 5.07613 7.19346 22.29143 22.33883 22.38651 22.51319 22.52308 22.54638 22.57384 22.58820 22.64665 22.66531 22.76820 31.47713 41.34755 41.38967 41.42678 41.45138 41.51261 41.51408 41.53233 191.40489 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 S O O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H 1.049632 -0.270092 -0.565572 -0.512536 -0.497004 -0.419240 -0.208159 -0.309530 -0.398814 -0.186372 -0.603832 0.197289 0.333905 -0.477515 0.463806 -0.365925 -0.379492 -0.228083 -0.225666 -0.231520 0.320922 0.340377 0.341603 0.382778 0.226985 0.245806 0.268722 0.235125 0.382155 0.228951 0.228604 0.401963 0.230728 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 S O O O O O O O N C C C C C C C C C C C 1.049632 -0.270092 -0.183417 -0.512536 -0.497004 -0.017276 -0.208159 -0.309530 -0.016036 0.134550 0.078148 0.197289 0.333905 -0.004724 0.463806 -0.097203 -0.144367 0.000868 0.002938 -0.000791 0.00000 -7.88086706e-01 7.50225356e-01 -7.43580569e-02 2.13199681e+02 -1.43771114e+01 1.42352859e+02 8.94680376e+00 3.30702702e+00 1.56656284e+02 -2.2789 -0.0021 -0.0019 -0.0012 3.1040 7.8023 16.8014 20.1126 29.4670 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 16.1052 19.8942 29.0711 31.6229 44.1324 82.4725 84.5356 88.5880 108.5211 133.4171 154.3059 165.1616 189.2676 206.9972 223.4777 267.0476 281.9670 293.0627 304.3462 325.5483 341.5939 349.4372 398.0711 404.2767 459.8441 482.7164 501.0430 530.5001 554.3385 564.4407 581.1425 599.7704 617.3736 636.0803 659.8063 701.7897 707.7466 728.5546 759.8585 804.5426 816.3945 839.9197 857.7328 864.0776 916.6097 935.6533 945.4507 967.8110 981.7155 989.0945 991.8155 1000.9532 1010.6644 1027.6487 1045.9379 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