Gaussian 09 GINC-KIMIK2029 CBGUSER 000285220 EM64L-G09RevD.01 27-Mar-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 260.22699999999986 0 1 AuxInfo=1/0/N:18,16,17,12,14,15,19,6,7,10,8,9,11,13,5,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,13.3,14.3,15.1,17.1/rA:37SOO1NN1CCCCCC3CC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s6;s1s7;s2;;s10;s1s3s11;s11;s11;s14;s15;s16s17;s5s12;s6;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22457.inp" -scrdir="/scratch/" chk=000285220.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 000285220 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 9 13 8 10 13 6 7 24 19 8 20 21 9 22 23 25 26 27 28 12 29 30 13 14 15 19 31 32 16 33 17 34 18 35 18 36 37 1.8173 1.8039 1.4514 1.4452 1.1989 1.4924 1.4982 1.0276 1.1556 1.5364 1.1126 1.1125 1.5264 1.1132 1.1149 1.103 1.1028 1.1108 1.1096 1.5351 1.1043 1.1042 1.4765 1.4058 1.4022 1.449 1.118 1.1181 1.3957 1.0918 1.3984 1.0923 1.3998 1.0893 1.3982 1.0895 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 9 8 6 6 7 4 4 4 8 8 20 4 4 4 9 9 22 2 2 2 6 6 25 1 1 1 7 7 27 2 2 2 12 12 29 13 13 14 10 10 10 19 19 31 1 1 3 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 2 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 10 7 24 24 8 20 21 20 21 21 9 22 23 22 23 23 6 25 26 25 26 26 7 27 28 27 28 28 12 29 30 29 30 30 14 15 15 19 31 32 31 32 32 3 11 11 16 33 33 17 34 34 18 35 35 18 36 36 17 37 37 102.9183 113.4729 111.8581 109.4382 109.5328 107.4421 114.1722 110.0499 109.5941 109.3654 106.1653 107.8167 112.9687 108.1535 110.6989 110.4318 106.7513 102.6407 108.911 109.9939 112.9447 112.1691 109.9088 108.7463 110.0298 107.9401 111.8086 111.3805 106.8573 102.5623 109.6164 109.5391 112.3212 112.3334 110.1855 118.2156 121.5773 120.2059 111.5689 109.4498 109.4277 110.7606 110.756 104.6452 120.7507 110.9091 128.3192 119.8283 119.765 120.4063 119.5858 120.8569 119.5542 119.9886 119.9551 120.0559 120.2278 119.7563 120.0159 120.1582 119.889 119.9526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 5 5 19 19 12 12 30 30 -1 -2 180.2509 estimate D2E/DX2|estimate D2E/DX2 180.1444 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 13 13 13 9 9 10 10 10 8 8 8 7 7 7 24 24 24 6 6 6 24 24 24 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 2 29 29 29 30 30 30 14 14 15 15 13 13 15 15 13 13 14 14 11 11 33 33 11 11 34 34 14 14 35 35 15 15 36 36 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 13 13 8 8 8 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 27 28 3 11 6 25 26 12 29 30 8 20 21 8 20 21 9 22 23 9 22 23 2 25 26 2 25 26 2 25 26 1 27 28 1 27 28 1 27 28 19 31 32 19 31 32 19 31 32 1 3 1 3 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 37 99.2614 -23.5109 -139.7721 -1.7696 179.7632 174.6291 -65.4268 55.0834 -179.5737 -60.0681 60.942 164.9123 -73.3306 45.922 -73.5145 48.2426 167.4952 -176.2002 61.154 -56.7766 62.2811 -60.3646 -178.2952 168.6267 51.5213 -73.354 44.0548 -73.0506 162.0741 -71.9445 170.9501 46.0748 175.6586 -62.6475 56.8302 -60.313 61.3809 -179.1414 57.6921 179.386 -61.1363 -179.4682 57.5881 -56.5458 62.9313 -60.0124 -174.1463 -61.9531 175.1032 60.9693 139.602 -38.7189 -40.8017 140.8773 -179.541 0.6534 0.857 -178.9486 179.8316 -0.8211 -0.5801 178.7672 -0.4961 179.72 179.3082 -0.4756 -0.0551 179.9715 -179.411 0.6156 -0.137 -179.9654 179.6467 -0.1818 0.415 -179.7567 -179.6117 0.2166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59792 LenC2= 8711 LenP2D= 26978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00259 0.00301 0.00347 0.00404 0.00457 0.00573 0.00926 0.01067 0.01708 0.01739 0.01801 0.02020 0.02078 0.02088 0.02098 0.02109 0.02111 0.02118 0.02141 0.04269 0.04401 0.04624 0.04953 0.05214 0.05291 0.05433 0.05515 0.05556 0.05600 0.05774 0.05844 0.05922 0.06122 0.07881 0.08624 0.08716 0.10853 0.11054 0.11437 0.11798 0.12384 0.12451 0.13339 0.13395 0.13674 0.15894 0.15928 0.15983 0.16000 0.16001 0.16105 0.16300 0.20846 0.21081 0.21519 0.21970 0.22000 0.22019 0.22161 0.22685 0.23109 0.23482 0.23782 0.24695 0.25020 0.25127 0.25925 0.27481 0.28932 0.29411 0.29790 0.31319 0.31767 0.31812 0.32140 0.32336 0.32348 0.32359 0.32464 0.32631 0.32725 0.33218 0.33248 0.33358 0.33395 0.34542 0.34585 0.34725 0.34816 0.34878 0.34906 0.36299 0.38174 0.38522 0.41204 0.41669 0.42136 0.43671 0.45288 0.45726 0.45812 0.46803 0.97833 1.26444 RFO step: Lambda=-6.87896996D-08. 1 2 3 0.00201627 0.00000210 0.00000000 0.00000051 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.56622 3.53739 2.77843 2.75978 2.37480 2.79492 2.79542 1.94653 2.25482 2.89782 2.10805 2.08902 2.90720 2.10662 2.09010 2.10551 2.09745 2.08607 2.08061 2.91675 2.09974 2.10021 2.82156 2.68796 2.68351 2.77988 2.08915 2.08910 2.66244 2.06899 2.66472 2.07020 2.67499 2.06982 2.67427 2.06952 2.07049 1.71161 1.96625 2.01472 1.94766 1.93739 1.91344 1.99036 1.89305 1.89890 1.89762 1.86818 1.90073 1.98224 1.88675 1.90713 1.91339 1.87271 1.86822 1.91635 1.93312 1.93436 1.92223 1.88995 1.95273 1.85234 1.85432 1.93594 1.94486 1.91982 1.83928 1.93598 1.93600 1.93069 1.93027 1.89188 2.05121 2.14679 2.08519 1.96158 1.90145 1.90192 1.91347 1.91341 1.86968 2.11128 2.01391 2.15797 2.09857 2.06852 2.11610 2.09631 2.09873 2.08815 2.09532 2.09256 2.09530 2.09771 2.09102 2.09445 2.09327 2.09557 2.09434 3.13340 3.13722 1.49320 -0.62066 -2.66391 0.02473 -3.12362 3.11815 -1.06410 1.02233 -3.14156 -1.05150 1.05206 2.95225 -1.19711 0.88256 -1.09764 1.03618 3.11586 -2.91946 1.23428 -0.84170 1.12532 -1.00412 -3.08010 3.09594 1.00654 -1.08447 0.90849 -1.18092 3.01126 -1.12038 3.07340 0.98239 -3.11449 -1.04975 1.09551 -0.94016 1.12458 -3.01335 1.10766 -3.11079 -0.96553 3.14108 1.01683 -1.01761 1.04752 -1.07673 -3.11116 -1.04875 3.11018 1.07574 -3.11936 0.01528 0.02251 -3.12604 3.14079 0.00012 -0.00107 3.14145 -3.14050 0.00187 0.00137 -3.13944 0.00023 -3.14084 3.14087 -0.00019 -0.00084 3.14131 3.13998 -0.00106 0.00032 -3.14132 3.14138 -0.00026 -0.00001 -3.14155 3.14102 -0.00052 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00009 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 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 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 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-0.00085 -0.00084 -0.00104 -0.00098 -0.00098 0.00012 0.00017 0.00038 0.00009 0.00013 0.00034 0.00012 0.00016 0.00037 0.00028 0.00027 0.00021 0.00028 0.00027 0.00021 0.00030 0.00029 0.00023 0.00081 0.00012 0.00093 0.00024 0.00014 0.00011 0.00002 -0.00001 -0.00014 -0.00023 -0.00001 -0.00010 0.00000 -0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00007 0.00010 -0.00002 0.00001 0.00002 0.00005 0.00003 0.00000 0.00000 -0.00003 3.56613 3.53753 2.77848 2.75975 2.37480 2.79506 2.79552 1.94659 2.25477 2.89772 2.10803 2.08901 2.90720 2.10664 2.09011 2.10553 2.09744 2.08604 2.08059 2.91672 2.09976 2.10022 2.82145 2.68796 2.68360 2.77992 2.08913 2.08909 2.66247 2.06899 2.66471 2.07019 2.67497 2.06982 2.67429 2.06952 2.07049 1.71132 1.96622 2.01441 1.94748 1.93721 1.91330 1.99029 1.89302 1.89895 1.89787 1.86815 1.90083 1.98214 1.88674 1.90717 1.91333 1.87275 1.86827 1.91634 1.93308 1.93422 1.92237 1.88995 1.95259 1.85244 1.85418 1.93595 1.94489 1.91996 1.83927 1.93599 1.93604 1.93069 1.93023 1.89189 2.05119 2.14685 2.08515 1.96150 1.90153 1.90193 1.91348 1.91339 1.86969 2.11100 2.01414 2.15802 2.09857 2.06853 2.11609 2.09634 2.09866 2.08818 2.09532 2.09258 2.09529 2.09768 2.09106 2.09444 2.09330 2.09556 2.09433 3.13353 3.13684 1.49262 -0.62123 -2.66463 0.02535 -3.12366 3.11706 -1.06534 1.02106 -3.14061 -1.05056 1.05305 2.95264 -1.19683 0.88274 -1.09794 1.03578 3.11535 -2.92070 1.23299 -0.84296 1.12477 -1.00472 -3.08068 3.09487 1.00553 -1.08547 0.90758 -1.18176 3.01042 -1.12143 3.07242 0.98142 -3.11436 -1.04958 1.09589 -0.94007 1.12471 -3.01300 1.10778 -3.11063 -0.96516 3.14136 1.01710 -1.01740 1.04781 -1.07646 -3.11095 -1.04846 3.11047 1.07597 -3.11856 0.01540 0.02344 -3.12580 3.14093 0.00023 -0.00105 3.14143 -3.14064 0.00165 0.00136 -3.13954 0.00022 -3.14088 3.14090 -0.00020 -0.00085 3.14133 3.14005 -0.00095 0.00030 -3.14131 3.14140 -0.00021 0.00002 -3.14156 3.14102 -0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000013 0.007277 0.002017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.355333e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 9 13 8 10 13 6 7 24 19 8 20 21 9 22 23 25 26 27 28 12 29 30 13 14 15 19 31 32 16 33 17 34 18 35 18 36 37 1.8872 1.8719 1.4703 1.4604 1.2567 1.479 1.4793 1.0301 1.1932 1.5335 1.1155 1.1055 1.5384 1.1148 1.106 1.1142 1.1099 1.1039 1.101 1.5435 1.1111 1.1114 1.4931 1.4224 1.4201 1.4711 1.1055 1.1055 1.4089 1.0949 1.4101 1.0955 1.4155 1.0953 1.4152 1.0951 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 9 8 6 6 7 4 4 4 8 8 20 4 4 4 9 9 22 2 2 2 6 6 25 1 1 1 7 7 27 2 2 2 12 12 29 13 13 14 10 10 10 19 19 31 1 1 3 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 2 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 10 7 24 24 8 20 21 20 21 21 9 22 23 22 23 23 6 25 26 25 26 26 7 27 28 27 28 28 12 29 30 29 30 30 14 15 15 19 31 32 31 32 32 3 11 11 16 33 33 17 34 34 18 35 35 18 36 36 17 37 37 98.0682 112.6579 115.4347 111.5929 111.0042 109.6321 114.0395 108.4639 108.799 108.7255 107.0389 108.9036 113.5741 108.103 109.2708 109.6293 107.2985 107.0412 109.799 110.7594 110.8305 110.1354 108.2862 111.8832 106.1314 106.2447 110.9214 111.4322 109.9978 105.383 110.9237 110.9248 110.6202 110.5963 108.3968 117.5259 123.0017 119.4724 112.3905 108.9453 108.972 109.6335 109.6301 107.1247 120.9672 115.3888 123.6428 120.239 118.5174 121.2436 120.1098 120.2483 119.642 120.0529 119.895 120.0521 120.1902 119.8065 120.0033 119.9357 120.0673 119.9969 -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 = -0.0001|-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 A63 5 19 12 30 -1 179.5308 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 13 13 13 9 9 10 10 10 8 8 8 7 7 7 24 24 24 6 6 6 24 24 24 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 2 29 29 29 30 30 30 14 14 15 15 13 13 15 15 13 13 14 14 11 11 33 33 11 11 34 34 14 14 35 35 15 15 36 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 13 13 8 8 8 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 27 28 3 11 6 25 26 12 29 30 8 20 21 8 20 21 9 22 23 9 22 23 2 25 26 2 25 26 2 25 26 1 27 28 1 27 28 1 27 28 19 31 32 19 31 32 19 31 32 1 3 1 3 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 85.5539 -35.5611 -152.631 1.4168 -178.9701 178.657 -60.9686 58.5754 -179.998 -60.2467 60.2789 169.1516 -68.5893 50.5672 -62.89 59.369 178.5256 -167.2728 70.7191 -48.2258 64.4762 -57.5319 -176.4768 177.3845 57.6703 -62.1354 52.0527 -67.6615 172.5328 -64.1931 176.0926 56.2869 -178.4469 -60.1462 62.7681 -53.8671 64.4336 -172.6521 63.464 -178.2353 -55.321 179.9704 58.2599 -58.3047 60.0185 -61.692 -178.2566 -60.0892 178.2003 61.6356 -178.7263 0.8752 1.2896 -179.1089 179.9541 0.0069 -0.0612 179.9917 -179.9375 0.1072 0.0786 -179.8767 0.0129 -179.9568 179.9586 -0.0111 -0.048 179.984 179.9076 -0.0604 0.0183 -179.9846 179.988 -0.015 -0.0007 -179.9978 179.9672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 260.22699999999986 AuxInfo=1/0/N:18,16,17,12,14,15,19,6,7,10,8,9,11,13,5,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,13.3,14.3,15.1,17.1/rA:37SOO1NN1CCCCCC3CC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s6;s1s7;s2;;s10;s1s3s11;s11;s11;s14;s15;s16s17;s5s12;s6;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.523114 0.000000 2.627426 7.947621 0.000000 4.060849 3.644620 4.638598 0.000000 12.248493 4.752089 12.622247 8.316265 0.000000 5.195648 2.333087 5.749700 1.492442 7.080438 0.000000 2.723179 4.808821 3.645845 1.498212 9.548632 2.477295 0.000000 6.440673 1.451426 6.968822 2.441855 5.899962 1.536436 3.784428 0.000000 1.817328 6.065970 2.919161 2.444197 10.748360 3.795061 1.526431 4.859267 0.000000 8.809787 1.445199 9.253129 4.845984 3.477931 3.680657 6.119322 2.422035 7.274663 0.000000 2.708428 9.596797 2.410996 6.272532 14.340808 7.297271 4.928668 8.656622 4.173566 10.962637 0.000000 9.805623 2.325975 10.164644 5.969899 2.604602 4.624652 7.096268 3.682837 8.388776 1.535090 11.810882 0.000000 1.803944 8.302019 1.198935 4.898076 13.042601 6.006660 3.653694 7.303190 2.832441 9.636129 1.476539 10.550719 0.000000 3.912814 10.144985 2.986960 7.058105 14.830889 7.926747 5.736201 9.345366 5.226912 11.548228 1.405826 12.263845 2.473724 0.000000 3.060680 10.450790 3.575241 7.034343 15.198315 8.121360 5.667101 9.436864 4.747533 11.785305 1.402165 12.697272 2.512869 2.434311 0.000000 5.020545 11.428702 4.355410 8.382336 16.100773 9.215186 7.013185 10.659941 6.498181 12.844725 2.424091 13.517766 3.760191 1.395693 2.805548 0.000000 4.393448 11.703710 4.776248 8.365271 16.442651 9.385931 6.959929 10.743336 6.122675 13.061237 2.420308 13.914729 3.785960 2.799915 1.398428 2.425143 0.000000 5.214621 12.150059 5.090141 8.962771 16.864518 9.875958 7.545865 11.298663 6.877521 13.549318 2.794666 14.293895 4.270745 2.420869 2.424762 1.399845 1.398241 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7.015321 8.979384 2.883522 3.187247 0.000000 3.058015 4.936311 4.241378 2.104362 9.725515 2.657220 1.106034 4.023543 2.175609 6.264736 5.317627 7.233086 4.108457 6.400500 5.739832 7.620023 7.075664 7.915917 8.598365 3.134513 2.358047 1.788654 0.000000 4.457762 4.032322 4.014757 1.030058 8.569649 2.090402 2.083650 2.715717 2.710138 5.070789 6.149082 6.351797 4.685592 6.822996 7.097194 8.218250 8.447414 8.944272 7.543822 2.511695 2.983416 2.485491 2.975483 0.000000 6.841232 2.124361 6.470022 2.713244 6.098860 2.192726 4.158027 1.114187 5.055435 2.711723 8.618580 4.097366 7.179134 9.237327 9.543998 10.619147 10.887194 11.377324 5.132053 2.569799 3.094377 4.570133 4.620321 2.527382 0.000000 6.643275 2.133190 7.000281 2.736688 6.092123 2.180651 4.061068 1.109925 4.892129 2.705877 8.880435 4.101002 7.438143 9.734106 9.583405 11.098588 10.967627 11.662999 5.128913 3.091781 2.475037 4.802439 4.155683 3.108860 1.802606 0.000000 2.436716 6.415126 2.391002 2.720699 11.015425 4.167882 2.190478 5.072676 1.103899 7.494366 4.187960 8.784193 2.719690 5.050348 5.049305 6.418378 6.417830 7.005660 9.993093 4.596311 4.631349 2.554690 3.099191 2.540527 5.009124 5.163211 0.000000 2.436406 6.229116 3.905013 2.748202 10.760693 4.061805 2.194724 4.914527 1.101010 7.278275 5.080793 8.558284 3.751425 6.231485 5.522312 7.500534 6.924053 7.801358 9.748971 4.808086 4.147162 3.102714 2.503465 3.126777 5.172941 4.682141 1.806132 0.000000 9.095945 2.127547 9.308370 5.095367 3.639793 4.102083 6.408657 2.719258 7.378945 1.111137 11.242764 2.196565 9.822220 12.021389 11.968427 13.376533 13.329875 13.986188 2.782715 4.583080 4.243608 6.995753 6.399128 5.350031 3.103690 2.511280 7.620133 7.184420 0.000000 9.248189 2.127749 8.922475 5.085930 3.640102 4.117431 6.478222 2.719636 7.491032 1.111383 11.046680 2.196445 9.635153 11.632660 11.947605 12.992687 13.275713 13.761027 2.782998 4.263103 4.644461 6.849530 6.720628 5.033919 2.516111 3.082500 7.516524 7.513200 1.802569 0.000000 10.016635 2.601957 10.223824 6.212256 3.211162 4.829743 7.254054 3.991296 8.539067 2.170830 11.955776 1.105529 10.668936 12.687787 12.613376 13.951872 13.885203 14.514099 2.116378 4.876789 4.678914 7.594923 7.032488 6.619685 4.597543 4.243733 8.928861 8.528624 2.530742 3.099967 0.000000 10.153900 2.602734 9.879097 6.205193 3.210937 4.843265 7.315418 3.992036 8.635409 2.171159 11.774703 1.105505 10.499907 12.325704 12.594574 13.589902 13.834611 14.300847 2.116317 4.582221 5.041316 7.462942 7.323115 6.370851 4.228733 4.600612 8.842307 8.804259 3.100197 2.530533 1.778785 0.000000 4.515027 9.932531 2.501648 6.718027 14.582244 7.721080 5.742003 8.921862 5.296141 11.176273 2.170021 12.176251 2.659915 1.094864 3.438346 2.187217 3.921987 3.447348 13.494761 7.469303 8.173679 4.996121 6.436674 6.398133 8.739015 9.418216 4.845839 6.267501 11.637176 11.103441 12.346046 11.851714 0.000000 2.620437 10.080211 4.054327 6.657611 14.923393 7.684697 5.235643 9.049431 4.499077 11.414279 2.187236 12.410209 2.801893 3.451235 1.095500 3.926158 2.171764 3.439002 13.792709 7.846370 7.585710 5.019719 5.252211 6.937269 9.334234 9.172540 4.877940 4.989577 11.570612 11.709577 12.238124 12.368549 4.345064 0.000000 6.290711 12.264199 4.917590 9.088428 16.949637 10.034017 7.968860 11.319599 7.494239 13.560521 3.446820 14.481916 4.665797 2.173239 3.925978 1.095301 3.443604 2.180901 15.838280 9.733957 10.368339 7.198523 8.490729 8.859728 11.201342 11.816039 7.181801 8.398430 14.037780 13.535683 14.585343 14.109919 2.522733 5.021456 0.000000 5.081327 12.361967 5.844756 9.021166 17.221494 9.983901 7.589662 11.397650 6.930600 13.734723 3.443671 14.657282 4.729706 3.922477 2.173240 3.443183 1.095141 2.179905 16.070634 10.005618 9.888980 7.194394 7.609205 9.234636 11.649352 11.597367 7.181388 7.468911 13.959113 14.014850 14.472170 14.525943 5.017116 2.496287 4.348791 0.000000 6.498907 13.319850 6.174313 10.033152 18.142851 10.984039 8.704120 12.378025 8.129997 14.685822 3.929797 15.586228 5.421643 3.439219 3.440774 2.181357 2.180261 1.095654 16.995274 10.810266 11.086758 8.073218 8.958582 10.030892 12.453124 12.744781 8.098008 8.871843 15.055829 14.822642 15.528906 15.306653 4.355575 4.341403 2.512996 2.510566 0.000000 1.3361776 0.0658570 0.0645559 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= 208 209 209 209 209 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59792 LenC2= 8688 LenP2D= 26829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.02D-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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1200.76022602495 -1200.59669094451 0.163535080445 -1200.98968890869 -0.392997964184 -1201.04574780175 -0.056058893056 -1201.10015562187 -0.054407820124 -1201.10514613685 -0.004990514976 -1201.10629962609 -0.001153489241 -1201.10640006254 -0.000100436456 -1201.10642041704 -0.000020354497 -1201.10643886559 -0.000018448548 -1201.10643692896 0.000001936631 -1201.10643931323 -0.000002384272 -1201.10643926526 0.000000047972 -1201.10643934245 -0.000000077193 -1201.10643934383 -0.000000001375 -1201.10643934394 -0.000000000116 -1201.10643934395 -0.000000000007 -1201.10643934395 -0.000000000003 -1201.10643934 18 1.196929736780e+03 -5.495562945364e+03 1.758539983801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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. -2.01456997e+00 3.70825695e-01 1.13545499e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009383691 0.032919886 0.018381951 0.001791011 0.003147598 -0.007273041 0.025657190 -0.080588589 -0.031598885 -0.005180692 0.015679778 -0.012089532 0.084025451 -0.009514951 0.011302531 -0.001746040 -0.003400453 0.014492601 0.014092974 -0.003426460 0.005068861 -0.004254508 0.006969364 -0.013998850 0.012190569 -0.010873424 0.008468182 -0.006014622 0.002543081 -0.007187516 0.001952986 -0.006027105 -0.003598356 -0.008246313 0.003422918 -0.008817363 -0.023026313 0.057528162 0.021518737 0.003193764 -0.007052109 -0.006292727 -0.000086762 0.004950140 0.009425499 -0.003326874 -0.001910063 -0.009402967 -0.004146554 0.005181624 0.007519691 -0.010661021 0.004326939 -0.003345240 -0.069011705 0.009215529 -0.013422985 0.000931821 -0.001938540 0.000253843 -0.000648882 -0.004880636 0.003256803 -0.002026335 -0.000982445 -0.000673152 -0.000353457 -0.005688021 0.000994045 -0.000333378 -0.004364046 0.001366593 -0.004015496 -0.005131417 0.003840349 -0.002905168 0.000745579 0.005178220 -0.001992982 0.003587817 -0.003363047 -0.000190302 0.001682955 -0.005442570 0.005547442 0.000767078 0.002952023 0.005584529 -0.003160214 0.001813392 0.002576072 -0.005920288 0.004893018 0.003138283 0.001494283 0.007400403 0.001962235 -0.001333651 -0.000762878 0.001928108 -0.000521756 0.001042061 -0.001405004 -0.000494962 -0.003785640 -0.002218880 0.001713434 0.002727662 -0.003397453 0.001332963 -0.000841715 0.084025451 0.016221766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1201.12895274437 -1201.12898601679 -0.000033272419 -1201.12898562279 0.000000393998 -1201.12898617203 -0.000000549239 -1201.12898626218 -0.000000090155 -1201.12898627425 -0.000000012073 -1201.12898627442 -0.000000000167 -1201.12898627446 -0.000000000039 -1201.12898627445 0.000000000011 -1201.12898627 9 1.195985867798e+03 -5.463224622645e+03 1.742964083602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74107 1.22730 0.97842 1.00722 1.07848 0.86225 1.79262 1.80192 1.80028 0.21173 0.21059 0.21079 0.62505 0.73982 0.71914 0.46187 0.72233 0.67289 1.13238 0.85939 0.94313 0.91852 0.94909 1.21842 1.24450 0.16883 0.41920 0.42328 1.13254 0.85914 0.97613 0.86543 1.21795 1.04070 1.10853 0.36945 0.27481 0.34642 1.15934 0.83106 0.83118 0.75722 0.91783 0.92836 1.20075 0.12188 0.11925 0.43665 1.16045 0.82962 0.95428 0.74694 1.03554 0.84835 0.82361 0.16870 0.22100 0.22660 1.17432 0.81425 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0.83126 0.15971 0.08643 0.10750 1.17466 0.81385 0.78662 0.34264 0.92733 0.79528 0.77807 0.11608 0.20137 0.21416 0.51157 0.28241 0.51442 0.26185 0.51197 0.25612 0.51461 0.26662 0.50569 0.24198 0.51456 0.30401 0.51329 0.27427 0.50421 0.21887 0.50795 0.21675 0.51338 0.27759 0.51343 0.27936 0.50175 0.23268 0.50179 0.23301 0.51047 0.21589 0.51314 0.23748 0.51499 0.24935 0.51499 0.25068 0.51504 0.24932 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 34 35 36 37 S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.136252 -0.276744 -0.191093 -0.303526 -0.015080 -0.379634 -0.302732 -0.256893 -0.668844 -0.221716 0.410419 -0.444858 -0.256973 -0.349392 -0.313016 -0.220004 -0.229132 -0.221462 -0.150065 0.206021 0.223728 0.231908 0.218771 0.252330 0.181432 0.212435 0.276916 0.275304 0.209026 0.207212 0.265565 0.265206 0.273640 0.249376 0.235658 0.234327 0.235637 0.00000 -2.19789794e+00 4.27157029e-01 -3.68405268e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5865 1.0857 -0.0936 5.6918 -159.2569 -118.4434 -119.5736 1.0780 10.0664 2.0433 -26.8322 13.9812 12.8510 1.0780 10.0664 2.0433 -1072.6683 51.2772 -7.2508 -9.1827 153.4970 21.2826 -9.2904 14.0135 3.7667 -27.3156 -28068.5351 -511.3392 -829.1840 1315.8507 1576.0372 432.4112 -63.9621 418.8144 -61.2798 -3356.8260 -3373.5692 -222.8973 -14.6273 125.6451 191.8474 0 -1201.1289863 6.823E-9 1.852E-5 -19.949103,10.3947086,9.5543944,0.8014337,7.4841551,1.5191287 C01 [X(C14H18N2O2S1)] -2.1978979 0.427157 -0.0368405 @ 0.000030335 0.000012983 0.000050899 0.000009168 -0.000012508 -0.000030020 0.000026271 -0.000023109 0.000025383 0.000009321 -0.000022720 0.000041280 -0.000017166 0.000008534 0.000004020 0.000049781 0.000023017 -0.000020072 -0.000015349 0.000018921 -0.000020034 -0.000020832 0.000013757 0.000023600 -0.000000222 -0.000046704 -0.000011101 -0.000013509 0.000006173 0.000010961 0.000038308 -0.000040513 0.000011211 -0.000025519 0.000020285 0.000008901 -0.000041274 0.000042399 -0.000079259 -0.000001540 0.000003297 0.000000965 -0.000038730 0.000028860 -0.000000284 -0.000002752 0.000008568 -0.000002506 0.000008956 0.000009663 0.000017807 0.000004906 -0.000004886 -0.000006506 0.000024110 -0.000017945 -0.000006213 -0.000005617 0.000004595 0.000001400 -0.000013519 -0.000002201 0.000002039 0.000003696 0.000002121 -0.000004254 0.000000893 -0.000006613 0.000010018 -0.000005149 -0.000017555 -0.000015176 -0.000009733 -0.000004329 -0.000008511 0.000007542 -0.000011390 -0.000003384 0.000000386 0.000002773 -0.000006074 -0.000015397 0.000002262 0.000002301 0.000001647 -0.000007619 0.000004612 0.000008154 -0.000000747 -0.000007556 0.000004299 -0.000003377 0.000002208 0.000004825 0.000004233 0.000003335 0.000000263 0.000005443 -0.000005016 -0.000000129 -0.000011529 0.000005804 -0.000001272 0.000009329 -0.000004413 -0.000002628 0.000000497 0.000002914 -0.000002526 0.000006035 0.000000719 260.22699999999986 AuxInfo=1/0/N:18,16,17,12,14,15,19,6,7,10,8,9,11,13,5,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,13.3,14.3,15.1,17.1/rA:37SOO1NN1CCCCCC3CC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s6;s1s7;s2;;s10;s1s3s11;s11;s11;s14;s15;s16s17;s5s12;s6;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000285220 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H18N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.22699999999986 0 1 AuxInfo=1/0/N:18,16,17,12,14,15,19,6,7,10,8,9,11,13,5,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,13.3,14.3,15.1,17.1/rA:37SOO1NN1CCCCCC3CC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s6;s1s7;s2;;s10;s1s3s11;s11;s11;s14;s15;s16s17;s5s12;s6;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23301.inp" -scrdir="/scratch/" chk=000285220-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 000285220 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000137 0.000040 0.070939 0.028265 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.215004e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1323.1456483674 234 540 234 74 74 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 37 37 37 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 0 0 0 0 260.22699999999986 AuxInfo=1/0/N:18,16,17,12,14,15,19,6,7,10,8,9,11,13,5,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,13.3,14.3,15.1,17.1/rA:37SOO1NN1CCCCCC3CC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s6;s1s7;s2;;s10;s1s3s11;s11;s11;s14;s15;s16s17;s5s12;s6;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.736842 0.000000 2.739371 7.738040 0.000000 4.162817 3.726493 4.305280 0.000000 12.528803 4.861992 12.436221 8.443623 0.000000 5.338440 2.415512 5.456090 1.479007 7.260755 0.000000 2.844696 4.911475 3.402601 1.479275 9.734292 2.501001 0.000000 6.586118 1.470282 6.605568 2.462308 5.983942 1.533459 3.817736 0.000000 1.887160 6.144924 2.893801 2.455521 10.844922 3.810768 1.538423 4.874068 0.000000 8.994112 1.460413 8.951475 4.896579 3.547244 3.752095 6.201351 2.439031 7.305777 0.000000 2.851334 9.618310 2.426457 6.166900 14.441808 7.239337 4.893990 8.563348 4.249962 10.931843 0.000000 10.108388 2.389774 10.063161 6.111719 2.664225 4.791839 7.287550 3.745563 8.528064 1.543476 11.953548 0.000000 1.871904 8.267217 1.256691 4.730073 13.066950 5.884035 3.532563 7.146999 2.838486 9.540822 1.493104 10.627131 0.000000 4.175742 10.320768 2.854866 7.000022 15.071118 8.021122 5.853908 9.306020 5.321868 11.614799 1.422405 12.605176 2.493115 0.000000 3.109806 10.385390 3.712485 6.949818 15.242968 7.984815 5.561395 9.358615 4.870853 11.728697 1.420053 12.718032 2.560390 2.455071 0.000000 5.303522 11.637282 4.263385 8.361941 16.396474 9.341876 7.162993 10.663462 6.633864 12.955685 2.454942 13.900578 3.797590 1.408904 2.830677 0.000000 4.513864 11.695298 4.878293 8.320600 16.555197 9.311427 6.926867 10.710033 6.278792 13.058529 2.452353 14.003660 3.841692 2.827336 1.410110 2.450670 0.000000 5.442931 12.273468 5.101661 8.949630 17.100560 9.925556 7.629694 11.306465 7.042832 13.629106 2.834144 14.557763 4.326092 2.446696 2.449103 1.415542 1.415165 0.000000 11.433768 3.724159 11.359922 7.374220 1.193201 6.136973 8.624829 4.932395 9.788279 2.505209 13.321021 1.471050 11.964706 13.959661 14.107672 15.273386 15.409423 15.958480 0.000000 5.683528 2.581794 5.413184 2.185424 7.340690 1.115530 2.902997 2.167579 4.333717 3.977523 7.202549 4.786374 5.934848 7.836717 8.026707 9.120352 9.284448 9.779317 6.186701 0.000000 5.350811 2.677611 5.939437 2.108349 7.411024 1.105462 2.679196 2.159159 4.023173 4.031690 7.435809 4.893453 6.154994 8.340735 8.004461 9.606082 9.316784 10.047773 6.270108 1.785817 0.000000 2.968389 5.270207 2.869207 2.179449 10.116171 2.912372 1.114773 4.331631 2.177491 6.626398 4.366522 7.596879 3.108390 5.166558 5.162709 6.456898 6.454196 7.015321 8.979384 2.883522 3.187248 0.000000 3.058015 4.936311 4.241378 2.104363 9.725515 2.657220 1.106034 4.023543 2.175609 6.264735 5.317627 7.233086 4.108457 6.400500 5.739832 7.620023 7.075664 7.915918 8.598365 3.134512 2.358047 1.788653 0.000000 4.457762 4.032323 4.014756 1.030058 8.569649 2.090402 2.083649 2.715718 2.710137 5.070789 6.149082 6.351798 4.685591 6.822995 7.097194 8.218249 8.447413 8.944272 7.543822 2.511696 2.983416 2.485491 2.975483 0.000000 6.841232 2.124362 6.470022 2.713244 6.098860 2.192726 4.158027 1.114187 5.055435 2.711723 8.618580 4.097367 7.179133 9.237327 9.543998 10.619147 10.887194 11.377324 5.132053 2.569799 3.094377 4.570133 4.620321 2.527382 0.000000 6.643275 2.133191 7.000281 2.736688 6.092123 2.180651 4.061068 1.109924 4.892128 2.705876 8.880435 4.101002 7.438142 9.734106 9.583405 11.098588 10.967627 11.662999 5.128913 3.091781 2.475036 4.802439 4.155683 3.108860 1.802605 0.000000 2.436716 6.415125 2.391002 2.720699 11.015425 4.167882 2.190478 5.072676 1.103899 7.494365 4.187961 8.784193 2.719690 5.050349 5.049306 6.418378 6.417830 7.005661 9.993093 4.596311 4.631349 2.554690 3.099191 2.540526 5.009123 5.163210 0.000000 2.436406 6.229117 3.905013 2.748202 10.760693 4.061805 2.194724 4.914527 1.101010 7.278275 5.080792 8.558284 3.751424 6.231485 5.522312 7.500534 6.924052 7.801358 9.748970 4.808085 4.147162 3.102713 2.503465 3.126777 5.172941 4.682141 1.806131 0.000000 9.095945 2.127547 9.308370 5.095366 3.639793 4.102083 6.408657 2.719258 7.378945 1.111137 11.242764 2.196565 9.822219 12.021389 11.968427 13.376532 13.329874 13.986188 2.782715 4.583080 4.243607 6.995753 6.399127 5.350031 3.103689 2.511280 7.620133 7.184420 0.000000 9.248188 2.127750 8.922474 5.085929 3.640102 4.117431 6.478222 2.719636 7.491032 1.111383 11.046680 2.196446 9.635152 11.632660 11.947606 12.992686 13.275713 13.761027 2.782998 4.263103 4.644461 6.849530 6.720628 5.033919 2.516111 3.082499 7.516523 7.513200 1.802569 0.000000 10.016635 2.601957 10.223824 6.212255 3.211162 4.829743 7.254054 3.991295 8.539067 2.170829 11.955776 1.105528 10.668936 12.687787 12.613376 13.951871 13.885202 14.514099 2.116378 4.876789 4.678913 7.594923 7.032487 6.619685 4.597543 4.243733 8.928860 8.528624 2.530742 3.099967 0.000000 10.153900 2.602734 9.879097 6.205193 3.210938 4.843265 7.315419 3.992036 8.635408 2.171159 11.774703 1.105506 10.499907 12.325704 12.594574 13.589901 13.834611 14.300847 2.116317 4.582221 5.041316 7.462943 7.323115 6.370851 4.228734 4.600613 8.842307 8.804260 3.100198 2.530534 1.778785 0.000000 4.515027 9.932530 2.501647 6.718027 14.582244 7.721079 5.742003 8.921862 5.296141 11.176272 2.170020 12.176251 2.659915 1.094864 3.438346 2.187217 3.921987 3.447349 13.494760 7.469302 8.173678 4.996120 6.436674 6.398133 8.739015 9.418216 4.845839 6.267500 11.637175 11.103441 12.346046 11.851714 0.000000 2.620437 10.080211 4.054328 6.657611 14.923393 7.684697 5.235643 9.049431 4.499077 11.414279 2.187236 12.410210 2.801893 3.451235 1.095500 3.926158 2.171764 3.439002 13.792709 7.846369 7.585710 5.019718 5.252211 6.937268 9.334234 9.172540 4.877940 4.989576 11.570612 11.709577 12.238124 12.368549 4.345064 0.000000 6.290711 12.264199 4.917590 9.088428 16.949637 10.034017 7.968860 11.319600 7.494240 13.560521 3.446820 14.481916 4.665798 2.173240 3.925978 1.095301 3.443604 2.180901 15.838280 9.733957 10.368340 7.198523 8.490730 8.859728 11.201343 11.816039 7.181802 8.398430 14.037780 13.535683 14.585343 14.109919 2.522734 5.021456 0.000000 5.081327 12.361967 5.844756 9.021166 17.221494 9.983900 7.589662 11.397650 6.930600 13.734722 3.443671 14.657282 4.729706 3.922477 2.173240 3.443184 1.095141 2.179905 16.070633 10.005617 9.888980 7.194393 7.609204 9.234635 11.649351 11.597366 7.181388 7.468910 13.959113 14.014849 14.472169 14.525943 5.017116 2.496286 4.348791 0.000000 6.498907 13.319850 6.174313 10.033152 18.142851 10.984039 8.704120 12.378025 8.129997 14.685821 3.929797 15.586228 5.421643 3.439218 3.440773 2.181357 2.180261 1.095654 16.995273 10.810266 11.086758 8.073217 8.958582 10.030891 12.453123 12.744781 8.098008 8.871842 15.055828 14.822642 15.528906 15.306653 4.355575 4.341403 2.512996 2.510567 0.000000 C14H18N2O2S 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 0 0 0 0 260.22699999999986 AuxInfo=1/0/N:18,16,17,12,14,15,19,6,7,10,8,9,11,13,5,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.2,13.3,14.3,15.1,17.1/rA:37SOO1NN1CCCCCC3CC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s6;s1s7;s2;;s10;s1s3s11;s11;s11;s14;s15;s16s17;s5s12;s6;s6;s7;s7;s4;s8;s8;s9;s9;s10;s10;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3361775 0.0658570 0.0645559 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59792 LenC2= 8688 LenP2D= 26829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.02D-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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1200.78217608886 -1200.45472509488 0.327450993988 -1200.97687404110 -0.522148946224 -1201.05549500466 -0.078620963561 -1201.10799255883 -0.052497554165 -1201.12532844907 -0.017335890243 -1201.12860384733 -0.003275398261 -1201.12877346632 -0.000169618987 -1201.12883236607 -0.000058899756 -1201.12883815469 -0.000005788621 -1201.12892290635 -0.000084751660 -1201.12892160915 0.000001297205 -1201.12892321835 -0.000001609199 -1201.12892320153 0.000000016813 -1201.12892325359 -0.000000052053 -1201.12892325550 -0.000000001914 -1201.12892325561 -0.000000000109 -1201.12892325560 0.000000000013 -1201.12892325563 -0.000000000035 -1201.12892326 19 1.195986211643e+03 -5.463225105326e+03 1.742964322061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501184. 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.40D+02 9.41D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.19D+02 5.44D+00. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.06D+00 1.31D-01. 111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.22D-03 6.35D-03. 77 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.46D-07 5.25D-05. 7 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 7.21D-12 2.46D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.09D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 530 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.696 23.865 159.806 -27.886 16.182 126.555 441.063 39.508 334.833 -76.154 69.423 235.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2078.600S 2018-03-27T12:04:09.000+02:00 -88.09899 -18.77823 -18.77526 -14.01805 -13.99204 -10.01554 -9.96896 -9.95423 -9.95247 -9.95090 -9.93971 -9.93111 -9.93056 -9.92929 -9.92904 -9.92851 -9.92599 -9.92556 -9.92503 -7.70033 -5.72278 -5.71794 -5.71122 -0.97278 -0.94934 -0.84087 -0.83302 -0.79792 -0.74190 -0.73445 -0.71002 -0.69498 -0.67927 -0.63589 -0.59529 -0.58238 -0.56512 -0.55579 -0.54746 -0.50724 -0.48251 -0.46564 -0.46011 -0.45217 -0.43694 -0.43150 -0.41996 -0.41538 -0.41221 -0.40026 -0.39646 -0.39268 -0.38690 -0.37999 -0.37469 -0.36560 -0.34902 -0.33881 -0.33370 -0.33121 -0.32416 -0.32029 -0.31414 -0.30426 -0.29979 -0.29338 -0.29156 -0.28372 -0.24963 -0.24532 -0.22798 -0.22196 -0.22163 -0.18022 -0.10319 -0.05552 -0.01913 -0.01371 -0.01198 -0.00612 0.01762 0.03651 0.06163 0.07080 0.09182 0.09257 0.09457 0.09861 0.11191 0.11452 0.11774 0.12558 0.12836 0.13653 0.14003 0.14453 0.14591 0.14833 0.15401 0.16054 0.16457 0.17346 0.18690 0.18870 0.19576 0.19717 0.20719 0.21134 0.21279 0.21659 0.21951 0.23207 0.24186 0.25031 0.25411 0.25910 0.26140 0.27271 0.27811 0.28697 0.28783 0.29685 0.30633 0.31742 0.32236 0.32375 0.33302 0.33910 0.34198 0.34279 0.34897 0.35548 0.35998 0.36794 0.37081 0.37701 0.37891 0.38375 0.38938 0.40011 0.41013 0.41363 0.42879 0.43210 0.43548 0.45135 0.46327 0.46532 0.47159 0.47738 0.48756 0.50315 0.52577 0.53032 0.55441 0.58911 0.60054 0.60590 0.61088 0.61791 0.62277 0.62842 0.64923 0.68442 0.68939 0.70807 0.73007 0.74589 0.76027 0.78384 0.79951 0.82335 0.84462 0.85267 0.86146 0.87362 0.88338 0.89400 0.91194 0.91437 0.93208 0.94727 0.95425 0.96680 0.97612 0.97896 0.99867 1.02038 1.03534 1.03972 1.04804 1.07283 1.09322 1.10535 1.11359 1.13002 1.14634 1.15999 1.17450 1.18638 1.20059 1.21023 1.24543 1.27908 1.30211 1.30474 1.33067 1.46309 1.52217 1.66626 1.74642 5.12847 5.15071 5.29513 7.45801 22.26487 22.42794 22.48074 22.49120 22.52368 22.53577 22.54706 22.57794 22.59659 22.61483 22.63101 22.65612 22.66199 22.75554 31.47772 31.49261 41.51997 41.52648 191.71334 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 34 35 36 37 S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.136113 -0.276712 -0.191127 -0.303558 -0.015117 -0.379611 -0.302596 -0.256858 -0.668830 -0.221765 0.410493 -0.444878 -0.256854 -0.349390 -0.312998 -0.220001 -0.229143 -0.221434 -0.150002 0.206006 0.223717 0.231861 0.218742 0.252323 0.181433 0.212414 0.276890 0.275297 0.209037 0.207203 0.265564 0.265212 0.273641 0.249351 0.235638 0.234316 0.235622 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 S O O N N C C C C C C C C C C C C C C 0.136113 -0.276712 -0.191127 -0.051235 -0.015117 0.050112 0.148008 0.136989 -0.116644 0.194476 0.410493 0.085897 -0.256854 -0.075749 -0.063647 0.015637 0.005173 0.014188 -0.150002 0.00000 2.21132747e+00 2.70687824e-02 -3.52394457e-01 2.98695645e+02 2.38649686e+01 1.59805693e+02 -2.78859482e+01 1.61816106e+01 1.26554951e+02 -11.2896 -2.0691 0.0014 0.0019 0.0023 3.8293 10.3189 15.7435 26.5661 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4274 15.7326 26.4901 34.9769 40.2301 44.3953 61.1586 85.8371 106.7944 111.9351 125.5762 137.4341 149.2932 160.4653 187.0518 196.7812 259.7375 293.5594 306.0249 363.1346 374.6111 397.3001 406.3032 427.9398 437.6101 482.2814 521.8873 540.1933 612.4866 631.5980 669.1000 692.2411 697.1335 705.7691 763.3116 784.9065 796.2489 825.0228 857.3575 880.6855 905.7252 946.4885 958.6500 989.3116 990.3050 1000.3868 1007.8555 1021.0892 1026.1619 1042.3855 1059.8483 1061.6997 1070.5905 1088.1718 1105.8782 1112.4340 1147.8497 1161.6496 1174.9849 1183.5184 1187.8313 1210.2775 1220.9338 1255.3451 1263.3340 1271.7465 1282.3236 1291.8927 1312.2782 1320.6468 1349.4512 1379.0818 1388.6354 1412.4138 1422.5865 1436.0161 1450.1584 1461.9944 1476.1770 1476.9254 1482.0247 1492.9975 1497.1739 1575.3714 1602.7718 1608.6149 2202.9308 2905.4648 2915.3435 2922.9489 2941.8655 2993.3170 2995.4231 3013.0503 3029.0187 3035.6096 3042.9496 3073.7656 3120.2178 3131.5144 3139.8298 3150.4007 3161.6887 3171.8866 3429.8082 6.5653 5.2297 4.5767 3.3028 3.6275 6.1549 3.8934 3.2463 3.1449 2.6670 6.2453 2.6023 3.2108 5.3086 5.1449 3.7270 3.8142 6.1815 5.0874 6.3251 3.6299 2.8077 11.6649 3.8930 4.2456 4.5492 8.0362 5.9076 6.4559 4.9997 7.3851 1.7914 2.0486 2.0737 1.1862 1.8803 1.1685 1.1275 1.2516 7.1660 6.9274 1.4177 4.2047 6.1364 1.3889 2.0847 1.3350 2.3500 2.1696 3.0363 1.6260 3.9041 5.6325 1.5752 2.5875 1.5260 3.6172 1.1334 1.0638 1.1896 1.2406 2.9140 1.3561 1.2213 1.1147 1.1310 1.3329 1.1023 1.2581 1.3118 1.3009 1.3635 9.1738 1.4497 1.1168 2.2304 1.0785 1.2097 1.0820 2.1516 1.0908 1.0777 1.0824 7.2670 7.8992 6.1984 12.4335 1.0701 1.0693 1.0604 1.0554 1.1049 1.1006 1.0585 1.0742 1.0760 1.0929 1.1021 1.1055 1.0853 1.0884 1.0928 1.0962 1.1013 1.0740 0.0003 0.0008 0.0019 0.0024 0.0035 0.0071 0.0086 0.0141 0.0211 0.0197 0.0580 0.0290 0.0422 0.0805 0.1061 0.0850 0.1516 0.3139 0.2807 0.4914 0.3001 0.2611 1.1346 0.4201 0.4790 0.6234 1.2896 1.0157 1.4269 1.1751 1.9480 0.5058 0.5866 0.6086 0.4072 0.6825 0.4365 0.4522 0.5420 3.2747 3.3482 0.7483 2.2767 3.5386 0.8025 1.2292 0.7989 1.4436 1.3460 1.9438 1.0761 2.5928 3.8036 1.0990 1.8644 1.1126 2.8080 0.9011 0.8653 0.9818 1.0313 2.5148 1.1910 1.1339 1.0482 1.0777 1.2913 1.0840 1.2764 1.3480 1.3958 1.5279 10.4226 1.7039 1.3316 2.7099 1.3363 1.5235 1.3891 2.7652 1.4115 1.4153 1.4295 10.6260 11.9557 9.4501 35.5504 5.3226 5.3546 5.3380 5.3816 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