Gaussian 09 GINC-KIMIK2072 CBGUSER 000298224 EM64L-G09RevD.01 19-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 260.2452999999998 0 1 AuxInfo=1/0/N:15,16,17,14,12,13,11,9,7,8,10,4,5,6,3,1,2/E:(1,2)(5,6)(16,17)/rA:41SSOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s3s7;s1s2s8;s6s9;s1;s2;s3;s12;s13;s6;s7;s8;s9;s10;s11;s11;s4;s5;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28155.inp" -scrdir="/scratch/" chk=000298224.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 000298224 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 32 32 16 16 16 16 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 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 12 10 13 9 14 7 24 8 25 11 17 8 9 18 10 19 11 20 21 22 23 15 26 27 16 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.8117 1.8298 1.8124 1.8299 1.4467 1.4411 1.4403 0.9858 1.439 0.9857 1.4497 1.4387 1.5482 1.5455 1.1149 1.5234 1.1195 1.5364 1.1164 1.1154 1.1039 1.1046 1.5135 1.1053 1.105 1.5139 1.1064 1.1045 1.097 1.094 1.0943 1.0994 1.0993 1.0986 1.099 1.0995 1.0986 1.0974 1.0936 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 10 10 9 7 8 11 4 4 4 8 8 9 5 5 5 7 7 10 3 3 3 7 7 11 1 1 1 2 2 8 6 6 6 9 9 22 1 1 1 15 15 26 2 2 2 16 16 28 3 3 3 30 30 31 12 12 12 33 33 34 13 13 13 36 36 37 6 6 6 39 39 40 1 2 3 4 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 13 14 24 25 17 8 9 18 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 12 12 12 10 10 10 13 13 13 10 10 10 14 14 14 9 9 9 24 24 24 25 25 25 17 17 17 11 11 11 4 4 4 9 9 9 18 18 18 4 4 4 8 8 8 18 18 18 5 5 5 7 7 7 19 19 19 3 3 3 7 7 7 20 20 20 1 1 1 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 10 10 10 12 12 12 10 10 10 13 13 13 9 9 9 14 14 14 7 7 7 8 8 8 11 11 11 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 8 21 15 26 27 1 8 21 16 28 29 7 11 20 30 31 32 8 9 18 7 10 19 9 22 23 39 40 41 5 10 19 5 10 19 5 10 19 3 11 20 3 11 20 3 11 20 1 2 21 1 2 21 1 2 21 6 22 23 6 22 23 6 22 23 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -169.127 78.0865 -46.8803 -179.7053 -58.6901 59.3768 81.3122 -162.2168 -40.5236 179.5081 -59.7332 58.6019 -92.8001 146.6741 27.8524 178.6424 60.2476 -63.2954 175.8834 56.089 -65.4012 174.2747 -66.4776 57.0159 172.5537 53.8711 -67.4666 179.8445 61.5739 -62.2069 164.7993 47.4887 -79.0595 -75.5543 167.1351 40.5869 47.7593 -69.5513 163.9005 -69.4839 44.4421 168.7546 174.1398 -71.9343 52.3783 50.6813 164.6072 -71.0803 80.2684 -31.5883 -154.2583 -166.5265 81.6168 -41.0532 -41.0801 -152.9368 84.3932 -152.8949 -34.5422 89.5801 90.8839 -150.7634 -26.6411 -33.1781 85.1746 -150.7031 -60.1466 60.5408 -179.7695 179.8798 -59.4328 60.2568 59.5777 -179.7349 -60.0452 -60.3668 60.4627 179.9364 179.934 -59.2365 60.2372 59.4609 -179.7096 -60.2358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 246 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 41 41 41 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= 12561 NPrTT= 60458 LenC2= 11104 LenP2D= 33380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.97D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00194 0.00251 0.00343 0.00435 0.00550 0.00563 0.00583 0.00617 0.00762 0.00955 0.01058 0.01115 0.01169 0.01357 0.01390 0.04170 0.04416 0.04627 0.04939 0.05021 0.05080 0.05150 0.05280 0.05316 0.05518 0.05596 0.05620 0.05637 0.05661 0.05749 0.05768 0.05945 0.06474 0.07415 0.07442 0.07766 0.09010 0.09936 0.09955 0.10485 0.10525 0.11036 0.11173 0.11223 0.13557 0.13633 0.13801 0.14892 0.15491 0.15899 0.15910 0.16000 0.16000 0.16001 0.16002 0.16006 0.16026 0.16036 0.16102 0.16143 0.16290 0.16385 0.16732 0.17193 0.18178 0.19247 0.19959 0.20046 0.20839 0.21318 0.22113 0.22668 0.23733 0.23901 0.24642 0.25149 0.25252 0.25415 0.25945 0.27159 0.27987 0.29065 0.30062 0.30549 0.31033 0.31932 0.32070 0.32131 0.32169 0.33003 0.33100 0.33144 0.33169 0.33201 0.33254 0.33455 0.33743 0.33751 0.33775 0.33807 0.33848 0.33931 0.34004 0.34098 0.34287 0.34333 0.34348 0.34403 0.37869 0.39020 0.39372 0.39744 0.40155 0.41167 0.49955 0.50385 RFO step: Lambda=-1.11490473D-08. 1 2 0.00079879 0.00000041 0.00000028 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.62053 3.60809 3.55584 3.59323 2.81351 2.77211 2.78092 1.87775 2.77303 1.88198 2.77524 2.76168 2.90311 2.91968 2.09817 2.90231 2.09472 2.90209 2.09323 2.08273 2.09798 2.09958 2.90259 2.08456 2.08689 2.89991 2.08601 2.08560 2.08184 2.09515 2.09524 2.08648 2.08788 2.09030 2.08810 2.08687 2.08992 2.08159 2.09979 2.09948 1.74638 1.69671 1.97866 1.84555 1.85995 1.94666 1.87748 1.91573 1.91747 1.98658 1.87693 1.88889 1.83971 1.93951 1.92411 1.96670 1.89609 1.89697 1.86344 1.81220 1.94219 2.01893 1.91064 1.91410 1.87783 1.92236 1.89373 1.94943 1.89548 1.92353 1.89812 1.92483 1.92653 1.88792 1.92412 1.90200 1.90760 1.89492 1.86677 1.94457 1.94578 1.90193 1.91108 1.86382 1.87821 1.94586 1.95050 1.91112 1.84994 1.95724 1.93424 1.90864 1.91262 1.90038 1.93954 1.94306 1.92175 1.88655 1.88881 1.88221 1.94538 1.93848 1.92102 1.88805 1.88265 1.88628 1.85779 1.94751 1.94234 1.91199 1.90730 1.89635 -2.89755 1.25701 -0.84987 2.87516 -1.28362 0.76631 1.46645 -2.70501 -0.58008 -3.00319 -0.89402 1.15656 -1.53601 2.60569 0.54798 3.13195 1.05034 -1.07740 3.04531 0.87533 -1.19972 -3.03399 -0.89830 1.20607 3.07862 1.01105 -1.09163 -3.12036 1.07770 -1.04379 3.01842 0.90033 -1.20272 -1.13827 3.02682 0.92377 0.95394 -1.16415 3.01598 -1.08752 0.91880 3.09138 3.09049 -1.18638 0.98620 1.00505 3.01137 -1.09924 1.14263 -0.94299 -3.05166 -3.08023 1.11733 -0.99133 -0.97768 -3.06331 1.11121 -2.94871 -0.85803 1.22006 1.29914 -2.89337 -0.81528 -0.87164 1.21904 -2.98606 -1.05458 1.04939 3.13600 3.13445 -1.04476 1.04185 1.00542 3.10940 -1.08718 -1.04730 1.05943 -3.13547 -3.10592 -0.99919 1.08909 1.03204 3.13877 -1.05613 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 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 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0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00006 0.00003 0.00007 0.00004 -0.00005 0.00003 0.00002 -0.00002 -0.00001 0.00004 0.00002 0.00004 -0.00015 0.00007 -0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00006 0.00000 -0.00007 0.00003 0.00003 -0.00005 -0.00002 0.00001 -0.00003 0.00003 0.00002 -0.00002 -0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00003 0.00002 0.00003 0.00003 -0.00004 0.00000 -0.00005 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00035 -0.00021 -0.00022 -0.00125 -0.00118 -0.00128 0.00011 0.00007 0.00000 0.00020 0.00023 0.00020 0.00018 0.00017 0.00020 -0.00016 -0.00016 -0.00018 -0.00048 -0.00046 -0.00044 -0.00035 -0.00044 -0.00038 0.00039 0.00039 0.00036 -0.00022 -0.00022 -0.00024 0.00033 0.00040 0.00033 0.00031 0.00037 0.00030 0.00031 0.00037 0.00030 0.00012 0.00010 0.00007 0.00013 0.00010 0.00008 0.00011 0.00008 0.00006 0.00001 0.00004 0.00006 -0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00004 -0.00024 -0.00021 -0.00022 -0.00027 -0.00024 -0.00025 -0.00024 -0.00021 -0.00022 -0.00013 -0.00014 -0.00016 -0.00019 -0.00020 -0.00022 -0.00016 -0.00017 -0.00019 -0.00004 -0.00003 -0.00003 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 -0.00006 3.62052 3.60813 3.55572 3.59326 2.81350 2.77213 2.78096 1.87777 2.77296 1.88194 2.77526 2.76168 2.90313 2.91962 2.09819 2.90231 2.09472 2.90209 2.09324 2.08273 2.09797 2.09958 2.90254 2.08456 2.08690 2.89986 2.08601 2.08560 2.08184 2.09514 2.09524 2.08648 2.08789 2.09032 2.08810 2.08688 2.08993 2.08159 2.09978 2.09948 1.74638 1.69671 1.97870 1.84551 1.85995 1.94662 1.87750 1.91570 1.91748 1.98658 1.87695 1.88888 1.83971 1.93949 1.92410 1.96664 1.89612 1.89704 1.86348 1.81214 1.94222 2.01894 1.91062 1.91409 1.87788 1.92238 1.89377 1.94928 1.89555 1.92351 1.89813 1.92486 1.92652 1.88790 1.92409 1.90201 1.90766 1.89492 1.86670 1.94460 1.94581 1.90188 1.91106 1.86384 1.87818 1.94589 1.95052 1.91110 1.84991 1.95723 1.93421 1.90866 1.91263 1.90041 1.93955 1.94309 1.92178 1.88651 1.88881 1.88216 1.94540 1.93850 1.92103 1.88803 1.88263 1.88626 1.85778 1.94750 1.94233 1.91200 1.90729 1.89637 -2.89789 1.25680 -0.85009 2.87392 -1.28480 0.76504 1.46656 -2.70494 -0.58009 -3.00300 -0.89379 1.15676 -1.53582 2.60586 0.54818 3.13179 1.05018 -1.07758 3.04484 0.87487 -1.20016 -3.03434 -0.89874 1.20569 3.07901 1.01145 -1.09127 -3.12058 1.07748 -1.04403 3.01876 0.90072 -1.20239 -1.13796 3.02719 0.92407 0.95425 -1.16378 3.01629 -1.08739 0.91890 3.09145 3.09062 -1.18628 0.98628 1.00516 3.01145 -1.09918 1.14264 -0.94296 -3.05160 -3.08028 1.11730 -0.99134 -0.97769 -3.06329 1.11125 -2.94895 -0.85824 1.21984 1.29888 -2.89361 -0.81552 -0.87187 1.21883 -2.98628 -1.05472 1.04924 3.13584 3.13426 -1.04496 1.04163 1.00526 3.10922 -1.08737 -1.04734 1.05940 -3.13550 -3.10598 -0.99924 1.08904 1.03197 3.13871 -1.05620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.003870 0.000799 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.615614e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 12 10 13 9 14 7 24 8 25 11 17 8 9 18 10 19 11 20 21 22 23 15 26 27 16 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.9159 1.9093 1.8817 1.9015 1.4888 1.4669 1.4716 0.9937 1.4674 0.9959 1.4686 1.4614 1.5363 1.545 1.1103 1.5358 1.1085 1.5357 1.1077 1.1021 1.1102 1.111 1.536 1.1031 1.1043 1.5346 1.1039 1.1037 1.1017 1.1087 1.1088 1.1041 1.1049 1.1061 1.105 1.1043 1.1059 1.1015 1.1112 1.111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 10 10 9 7 8 11 4 4 4 8 8 9 5 5 5 7 7 10 3 3 3 7 7 11 1 1 1 2 2 8 6 6 6 9 9 22 1 1 1 15 15 26 2 2 2 16 16 28 3 3 3 30 30 31 12 12 12 33 33 34 13 13 13 36 36 37 6 6 6 39 39 40 1 2 3 4 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 13 14 24 25 17 8 9 18 9 18 18 7 10 19 10 19 19 7 11 20 11 20 20 2 8 21 8 21 21 9 22 23 22 23 23 15 26 27 26 27 27 16 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 100.0601 97.2144 113.3691 105.7424 106.5671 111.5356 107.5716 109.7631 109.8631 113.8228 107.5402 108.2254 105.4078 111.1258 110.2433 112.6835 108.6381 108.6883 106.7671 103.8313 111.2794 115.6761 109.4715 109.67 107.592 110.1429 108.5027 111.694 108.603 110.2102 108.7542 110.2847 110.382 108.1698 110.2437 108.9763 109.2975 108.5708 106.958 111.4155 111.4849 108.9728 109.4966 106.7892 107.6134 111.4898 111.7552 109.4992 105.9936 112.1417 110.8239 109.3571 109.5852 108.8838 111.1272 111.3292 110.1082 108.0913 108.221 107.8428 111.4618 111.0667 110.0665 108.1773 107.8679 108.076 106.4432 111.5842 111.2878 109.549 109.2805 108.6528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 12 12 12 10 10 10 13 13 13 10 10 10 14 14 14 9 9 9 24 24 24 25 25 25 17 17 17 11 11 11 4 4 4 9 9 9 18 18 18 4 4 4 8 8 8 18 18 18 5 5 5 7 7 7 19 19 19 3 3 3 7 7 7 20 20 20 1 1 1 26 26 26 27 27 27 2 2 2 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 10 10 10 12 12 12 10 10 10 13 13 13 9 9 9 14 14 14 7 7 7 8 8 8 11 11 11 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 8 21 15 26 27 1 8 21 16 28 29 7 11 20 30 31 32 8 9 18 7 10 19 9 22 23 39 40 41 5 10 19 5 10 19 5 10 19 3 11 20 3 11 20 3 11 20 1 2 21 1 2 21 1 2 21 6 22 23 6 22 23 6 22 23 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -166.0172 72.0214 -48.6941 164.7348 -73.5462 43.9065 84.0214 -154.9856 -33.2363 -172.0703 -51.2235 66.2662 -88.0067 149.2951 31.3967 179.4474 60.1803 -61.7305 174.4836 50.1526 -68.739 -173.8346 -51.4687 69.1028 176.3918 57.929 -62.5456 -178.7835 61.7477 -59.805 172.9429 51.5849 -68.9109 -65.218 173.4239 52.9281 54.6569 -66.7011 172.8031 -62.3101 52.6433 177.1228 177.0722 -67.9744 56.5051 57.5852 172.5385 -62.982 65.4681 -54.0296 -174.847 -176.4841 64.0181 -56.7992 -56.0172 -175.5149 63.6677 -168.9485 -49.1616 69.9042 74.4355 -165.7777 -46.7119 -49.941 69.8458 -171.0884 -60.4232 60.1256 179.6796 179.5906 -59.8606 59.6934 57.6064 178.1552 -62.2908 -60.006 60.7009 -179.6493 -177.9563 -57.2494 62.4004 59.1314 179.8383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 260.2452999999998 AuxInfo=1/0/N:15,16,17,14,12,13,11,9,7,8,10,4,5,6,3,1,2/E:(1,2)(5,6)(16,17)/rA:41SSOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s3s7;s1s2s8;s6s9;s1;s2;s3;s12;s13;s6;s7;s8;s9;s10;s11;s11;s4;s5;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855858 0.000000 6.488580 5.568403 0.000000 4.337994 3.820669 2.932485 0.000000 3.302669 2.650566 4.163621 3.563178 0.000000 5.074749 5.782631 3.518909 3.749923 3.673785 0.000000 4.146975 3.329375 2.412688 1.440293 2.333189 3.202649 0.000000 2.747489 2.660248 3.791022 2.375893 1.439012 3.129773 1.548165 0.000000 5.244136 4.729065 1.446732 2.455888 2.978377 2.342832 1.545499 2.547283 0.000000 1.811748 1.812400 4.958309 2.743906 2.418178 4.458078 2.548640 1.523436 3.897798 0.000000 5.503049 5.704447 2.344298 2.865616 3.944488 1.449681 2.579364 3.188887 1.536440 4.452730 0.000000 1.829802 4.420480 6.730962 4.455497 4.405680 4.739765 4.639353 3.437272 5.482734 2.854392 5.227091 0.000000 3.506359 1.829900 6.865554 4.644737 4.441007 7.224925 4.655092 4.140301 6.175972 2.834515 7.020815 4.887816 0.000000 7.236592 5.868425 1.441121 4.021380 4.457313 4.535220 3.218247 4.512333 2.426860 5.672776 3.605187 7.757550 7.246824 0.000000 2.679332 5.517673 8.138496 5.965630 5.505227 5.788445 6.074804 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1.01864 1.15461 0.43958 0.20668 0.37705 1.13228 0.85953 0.93825 0.91772 1.23381 1.24214 0.98711 0.45677 0.44885 0.25442 1.13230 0.85950 0.94059 0.91593 1.28317 1.18467 0.99127 0.46764 0.41845 0.24140 1.13234 0.85943 0.94215 0.89930 1.27289 0.98378 1.17450 0.43628 0.17815 0.40173 1.17444 0.81391 0.74617 0.56215 0.90059 0.93769 0.71117 0.03725 0.22532 -0.01079 1.17442 0.81391 0.73882 0.55736 0.88910 0.93580 0.72672 0.00365 0.24392 -0.00308 1.17443 0.81391 0.74495 0.57580 0.84571 0.77849 0.93145 0.02338 -0.03651 0.20868 1.17430 0.81396 0.69416 0.92797 0.86671 0.81680 0.95628 0.11202 0.11759 0.45912 1.17441 0.81410 0.74737 0.63664 0.95305 0.79107 0.85068 0.21945 0.04448 0.11531 1.17426 0.81427 0.71920 0.74019 0.92260 0.84778 0.90308 0.20600 0.07562 0.20245 1.17426 0.81427 0.71938 0.73653 0.85839 0.92198 0.89329 0.14107 0.16428 0.16994 1.17434 0.81428 0.75212 0.66222 0.96277 0.80367 0.88392 0.19488 0.11447 0.15692 1.17420 0.81438 0.72369 0.67640 0.91830 0.87904 0.92785 0.19600 0.14234 0.21673 1.17420 0.81438 0.72381 0.67667 0.91093 0.89208 0.92195 0.19429 0.15397 0.21281 1.17433 0.81431 0.75265 0.64510 0.91864 0.77152 0.96292 0.17179 0.08732 0.19787 0.51071 0.23539 0.50711 0.19175 0.50590 0.24709 0.49732 0.13928 0.51458 0.26548 0.51391 0.26103 0.48366 0.15568 0.48259 0.15809 0.51154 0.23871 0.51067 0.23576 0.50844 0.23139 0.51123 0.24090 0.51632 0.25285 0.51939 0.26466 0.51857 0.26730 0.51062 0.25773 0.51089 0.25852 0.51250 0.26689 0.51115 0.25992 0.51068 0.25665 0.51253 0.26666 0.51592 0.25344 0.51963 0.27748 0.51887 0.27257 1.9067 1.1201 -1.7716 2.8335 -113.6732 -106.7613 -120.0485 1.2282 3.8990 -0.2783 -0.1788 6.7330 -6.5542 1.2282 3.8990 -0.2783 168.8381 -0.5057 -3.9640 70.6173 -12.1599 -9.9757 52.8688 -0.8564 -7.5324 -7.5270 -4941.1860 -2850.7195 -490.0517 124.3662 101.0201 -36.8350 50.7712 17.4915 80.9709 -1223.6346 -943.4248 -584.2206 -11.3714 36.2194 -6.0973 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 0 0 0 0 260.2452999999998 AuxInfo=1/0/N:15,16,17,14,12,13,11,9,7,8,10,4,5,6,3,1,2/E:(1,2)(5,6)(16,17)/rA:41SSOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s3s7;s1s2s8;s6s9;s1;s2;s3;s12;s13;s6;s7;s8;s9;s10;s11;s11;s4;s5;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.064401 0.000000 6.653741 5.469182 0.000000 4.614628 3.726522 2.868236 0.000000 3.238413 3.120619 4.252588 3.678006 0.000000 5.161873 5.883505 3.682069 3.724556 3.487880 0.000000 4.255259 3.296772 2.435360 1.471598 2.389840 3.162543 0.000000 2.838321 2.834786 3.839679 2.427082 1.467423 3.061546 1.536261 0.000000 5.407841 4.741832 1.488847 2.467855 2.970895 2.442423 1.545029 2.581593 0.000000 1.915903 1.881670 4.989927 2.850450 2.477233 4.424488 2.557086 1.535837 3.944838 0.000000 5.785224 5.800012 2.380822 2.973364 3.843478 1.468593 2.608003 3.232031 1.535719 4.581118 0.000000 1.909321 4.608432 6.910887 4.762392 4.183995 4.666804 4.726653 3.414524 5.621168 2.931584 5.480085 0.000000 3.669277 1.901453 6.700331 4.417172 4.858255 7.141390 4.582154 4.207171 6.123252 2.838107 6.997068 4.957473 0.000000 7.288798 5.647458 1.466937 3.896159 4.570101 4.789112 3.193056 4.535311 2.470058 5.614251 3.665125 7.857550 7.017241 0.000000 2.818349 5.777299 8.433390 6.273923 5.481924 5.952536 6.252452 4.893133 7.117855 4.302099 6.899450 1.535983 5.903099 9.371085 0.000000 4.922224 2.813918 7.707158 5.693228 5.928171 8.510611 5.771113 5.510970 7.274131 4.236595 8.300361 6.374865 1.534568 7.788118 7.195410 0.000000 6.054430 7.171531 4.789377 4.786714 4.848136 1.461416 4.507263 4.352645 3.761963 5.559249 2.422432 5.134339 8.275133 5.991212 6.208684 9.709575 0.000000 4.597950 2.864352 2.631220 2.123371 2.549587 4.143397 1.110304 2.149649 2.166316 2.830057 3.530468 5.432021 4.284865 2.869133 6.920515 5.246620 5.538409 0.000000 2.955177 3.809242 4.136545 2.731713 2.123132 2.314905 2.162704 1.108478 2.762995 2.162987 2.843005 2.883499 4.963685 5.070735 4.360928 6.366997 3.425282 3.062957 0.000000 5.523781 4.919252 2.154221 3.422673 2.612235 2.612027 2.180606 2.805505 1.107688 4.267218 2.174993 5.905879 6.525445 2.572974 7.338397 7.592682 3.982869 2.513296 3.051181 0.000000 2.495115 2.465469 5.082879 2.474917 3.426902 4.648465 2.787214 2.177851 4.200281 1.102135 4.648930 2.964536 2.732105 5.876282 4.333101 4.249480 5.637307 3.192737 2.523835 4.766314 0.000000 6.854881 6.774316 2.493232 3.894092 4.688302 2.125987 3.522601 4.265707 2.157387 5.657012 1.110205 6.528187 8.020723 3.655230 7.908510 9.276047 2.672246 4.297726 3.908260 2.554693 5.740607 0.000000 5.842099 5.875105 2.705847 2.555691 4.428435 2.127852 2.782277 3.475363 2.184868 4.565729 1.111050 5.349424 6.797559 4.146999 6.767486 8.152153 2.710877 3.773107 3.027416 3.095291 4.366946 1.808091 0.000000 5.594656 4.420785 2.371867 0.993661 4.366331 4.124109 1.986562 3.272625 2.524037 3.791242 3.052316 5.733293 5.073167 3.413684 7.241611 6.218415 5.129478 2.401800 3.581207 3.560206 3.417086 3.754814 2.576407 0.000000 2.677081 3.267089 5.225882 4.393259 0.995898 3.965682 3.252613 1.994630 3.894606 2.563692 4.583016 3.758117 4.906641 5.561533 4.880247 5.960595 5.184314 3.439158 2.417132 3.521854 3.600143 5.453033 5.128026 5.178352 0.000000 2.490757 4.990524 6.434876 4.644813 3.830921 3.761467 4.450042 3.160183 5.069046 3.204725 4.755505 1.103100 5.652320 7.427774 2.193941 7.092965 4.139944 5.274688 2.359442 5.281782 3.365936 5.741548 4.740945 5.568519 3.467777 0.000000 2.468815 4.601621 6.687146 4.265115 4.589552 4.770120 4.566175 3.511175 5.543182 2.896201 5.348644 1.104334 4.663386 7.727795 2.195748 6.145391 5.200341 5.311251 3.006073 6.025453 2.515183 6.415641 5.002694 5.201935 4.366794 1.796802 0.000000 3.116932 2.458988 7.318300 4.863178 5.055814 7.226126 5.045393 4.374736 6.571241 2.857539 7.276958 4.321863 1.103869 7.764078 5.062130 2.194208 8.249854 4.939488 4.953691 6.956843 2.717886 8.350049 7.053406 5.639022 4.914107 5.162296 4.069944 0.000000 4.176452 2.470542 6.304317 3.865888 5.166118 6.982475 4.359504 4.262447 5.882989 3.019937 6.672122 5.128114 1.103651 6.734700 6.179086 2.197364 8.057679 4.145839 4.944515 6.454958 2.547406 7.672990 6.324756 4.422704 5.369849 5.776240 4.614273 1.802743 0.000000 8.235372 6.434524 2.063035 4.484242 5.638309 5.648258 4.063396 5.498221 3.385045 6.484081 4.386984 8.763066 7.645094 1.101662 10.290930 8.333987 6.739972 3.718966 6.014766 3.621610 6.628783 4.231215 4.710163 3.801385 6.631701 8.361705 8.542242 8.458161 7.257743 0.000000 6.798349 4.823210 2.146415 3.769489 4.168824 5.172678 2.963700 4.220147 2.766596 5.100236 4.198019 7.607231 6.216858 1.108704 9.103792 6.861629 6.500206 2.279594 4.965044 2.802636 5.438444 4.428619 4.637794 3.425730 5.132489 7.302169 7.502958 7.027113 6.020063 1.803489 0.000000 7.620390 6.191537 2.130176 4.687358 4.628584 4.780530 3.752939 4.880100 2.758776 6.109808 3.842378 8.193594 7.729487 1.108754 9.666941 8.498907 5.950009 3.495498 5.344685 2.435386 6.511923 3.652835 4.558859 4.325244 5.580433 7.657908 8.194076 8.422208 7.557330 1.806071 1.803960 0.000000 3.009119 5.775497 9.004162 6.638358 6.045502 6.833723 6.727117 5.409189 7.758055 4.524986 7.657270 2.191088 5.577168 9.899171 1.104118 6.762840 7.169545 7.294027 5.040746 8.029521 4.456517 8.706678 7.452347 7.608484 5.440202 3.113008 2.539863 4.614473 5.892747 10.787325 9.541591 10.274346 0.000000 3.009629 6.072889 8.823565 6.891174 5.486066 6.187040 6.649157 5.186384 7.432112 4.719269 7.267914 2.194190 6.408267 9.667996 1.104859 7.611537 6.463702 7.263130 4.689141 7.491411 4.980853 8.236702 7.293082 7.867361 4.739932 2.555576 3.117002 5.581088 6.826925 10.646717 9.381756 9.853859 1.788134 0.000000 3.815538 6.694469 8.822800 6.694732 6.219242 6.100450 6.795483 5.532804 7.528427 5.091794 7.089378 2.179681 6.772215 9.875065 1.106140 8.115446 6.097672 7.574963 4.832018 7.811179 4.984418 8.042455 6.875027 7.618260 5.689964 2.536714 2.555009 5.946946 6.922388 10.763153 9.712010 10.168513 1.790639 1.786952 0.000000 5.613223 3.008343 7.368727 5.652008 6.050253 8.643150 5.693018 5.697162 7.123530 4.627953 8.273217 7.079699 2.194694 7.288414 8.035866 1.104973 9.909686 5.003633 6.646054 7.434412 4.668459 9.174851 8.157170 6.025047 6.233068 7.691098 6.827178 3.116805 2.557201 7.739943 6.312953 8.029465 7.692178 8.447254 8.942450 0.000000 4.879763 3.008646 8.252082 6.368197 5.966480 8.840350 6.233631 5.783847 7.702481 4.523682 8.765666 6.515186 2.189232 8.252441 7.208298 1.104324 10.063424 5.681817 6.652385 7.879311 4.756166 9.746025 8.727647 6.958800 5.857101 7.238735 6.462577 2.535389 3.115066 8.877015 7.285256 8.854642 6.757292 7.476750 8.203944 1.789365 0.000000 5.582385 3.809376 8.521131 6.340739 6.909032 9.302760 6.611415 6.366282 8.134085 5.010845 9.075281 6.869371 2.177754 8.672220 7.567293 1.105938 10.430988 6.158061 7.140995 8.535675 4.837752 10.065979 8.821403 6.839478 6.918361 7.682490 6.534628 2.553529 2.545244 9.155057 7.776965 9.441931 7.003944 8.062847 8.433806 1.787165 1.789001 0.000000 5.895742 7.419893 5.682751 5.495759 4.964166 2.064088 5.103736 4.630895 4.504960 5.751431 3.348862 4.875269 8.541732 6.797377 5.750236 9.980790 1.101530 6.110042 3.631424 4.553628 5.929454 3.660665 3.698617 5.968764 5.096790 3.801623 5.133516 8.398610 8.438782 7.624326 7.219205 6.678667 6.784596 5.865781 5.591040 10.271538 10.236894 10.708119 0.000000 6.145899 7.308644 5.040868 4.623760 5.379541 2.136622 4.691532 4.599296 4.144454 5.609808 2.720670 5.004488 8.183048 6.381275 6.053350 9.663902 1.111160 5.782391 3.625993 4.614841 5.472197 3.070399 2.535129 4.950449 5.715849 4.119719 4.862464 8.118880 7.852008 7.040416 6.881121 6.510205 6.952175 6.478325 5.820570 9.900704 10.107039 10.290416 1.807529 0.000000 7.088777 8.002615 4.888290 5.442736 5.554507 2.132832 5.122587 5.185587 4.089743 6.492757 2.700709 6.239818 9.181203 6.024509 7.305236 10.581314 1.110996 6.088560 4.363436 4.228478 6.588329 2.470300 3.102299 5.617351 5.972873 5.237587 6.298165 9.229713 8.932258 6.682304 6.688858 5.863798 8.276319 7.523013 7.171386 10.703088 10.949927 11.329512 1.804400 1.805173 0.000000 0.3886150 0.2475858 0.1692908 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 60458 LenC2= 11024 LenP2D= 32997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.02D-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= 226 226 226 226 226 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1529.05186850406 -1529.13339408406 -0.081525580003 -1529.39634035585 -0.262946271786 -1529.40210873105 -0.005768375202 -1529.41149708558 -0.009388354524 -1529.41174689613 -0.000249810550 -1529.41175857362 -0.000011677491 -1529.41180908121 -0.000050507589 -1529.41180912541 -0.000000044199 -1529.41180936254 -0.000000237130 -1529.41180943951 -0.000000076974 -1529.41180944440 -0.000000004886 -1529.41180944447 -0.000000000075 -1529.41180944455 -0.000000000083 -1529.41180944458 -0.000000000024 -1529.41180944 15 1.524758345807e+03 -6.936439228083e+03 2.218234046244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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. 7.50149948e-01 4.40670366e-01 -6.97002367e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 8 8 8 8 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 1 1 1 1 1 1 -0.024002060 0.013142982 0.018528746 0.000682898 -0.031142804 0.018266151 0.007272408 -0.004139096 -0.013978016 -0.002199980 0.002266295 -0.020399505 0.009012584 -0.003613570 0.023053866 -0.004979611 0.000323501 0.009628506 -0.002528397 0.009767947 0.008233890 0.015039842 -0.004135477 -0.006512362 -0.000846101 0.001441059 -0.004312400 0.013271924 -0.000908538 -0.020930110 -0.007563962 0.002613909 0.010189840 0.011552616 0.005884050 -0.013067231 -0.009717739 0.007733380 -0.015870393 0.003298859 -0.003750387 -0.011160159 -0.002908258 0.015325598 -0.001020810 -0.011048565 -0.009476178 0.000625784 -0.008174834 0.001562428 0.011707756 0.000747278 0.005446438 0.006626798 -0.003037409 -0.006687868 -0.006608758 -0.000126690 0.002053382 -0.005511201 -0.000336034 0.000829558 0.008734601 0.002427141 -0.004188330 -0.000350019 -0.000111233 -0.003304115 -0.004731754 0.003618625 -0.003208824 -0.001652534 -0.003057515 0.004227901 0.002055834 0.000009671 0.001064121 0.000743958 -0.001121741 -0.000111751 0.000114138 0.000604916 -0.000731182 0.001072548 0.000605203 -0.001290351 -0.000029102 0.001805141 -0.007974005 0.004537799 -0.005732453 -0.006763078 0.005902908 0.003810342 -0.000572002 0.008973076 -0.003499518 -0.002193423 -0.001040022 0.001660515 -0.000766265 0.003962944 0.001854199 0.003782040 -0.003048205 0.003761345 -0.002543392 -0.000312829 -0.000220707 0.002468849 0.003494128 -0.003954701 -0.000613983 -0.003204752 0.003799797 0.008754948 -0.001065518 -0.000087889 0.007159377 -0.009447724 0.010420093 0.002266857 -0.002199869 0.031142804 0.007978713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1529.44079118026 -1529.44081177803 -0.000020597770 -1529.44090843192 -0.000096653886 -1529.44090843167 0.000000000243 -1529.44090881002 -0.000000378342 -1529.44090890005 -0.000000090033 -1529.44090890576 -0.000000005711 -1529.44090890586 -0.000000000097 -1529.44090890587 -0.000000000015 -1529.44090891 9 1.523686302720e+03 -6.871652357340e+03 2.186427901491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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. (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 O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.072045 -88.068582 -18.770483 -18.764095 -18.755530 -18.749119 -9.948339 -9.947922 -9.946676 -9.945335 -9.939449 -9.938868 -9.937891 -9.923485 -9.916453 -9.894253 -9.888419 -7.672603 -7.669226 -5.695955 -5.692590 -5.691236 -5.688057 -5.681873 -5.678065 -0.944378 -0.930108 -0.922966 -0.914360 -0.746552 -0.713607 -0.709678 -0.687697 -0.651845 -0.629709 -0.622551 -0.592602 -0.576929 -0.546762 -0.530947 -0.515093 -0.500399 -0.464646 -0.449937 -0.445517 -0.426121 -0.412365 -0.407249 -0.405222 -0.403164 -0.398965 -0.394670 -0.384920 -0.383340 -0.375388 -0.369079 -0.359517 -0.344121 -0.334040 -0.331917 -0.323629 -0.320049 -0.315575 -0.307605 -0.294633 -0.291098 -0.279583 -0.273972 -0.266108 -0.264195 -0.255786 -0.226905 -0.216871 -0.208122 -0.199982 -0.189967 -0.180660 -0.002106 0.006037 0.015590 0.026180 0.042539 0.048271 0.067466 0.085968 0.090846 0.097846 0.101860 0.104714 0.111824 0.115720 0.123524 0.132832 0.135593 0.140321 0.142813 0.151797 0.153378 0.159186 0.164573 0.172555 0.173423 0.174754 0.179913 0.182144 0.183832 0.186861 0.188193 0.191983 0.196873 0.198399 0.206011 0.210932 0.218905 0.228594 0.235116 0.249541 0.258900 0.266884 0.270816 0.275420 0.282806 0.284036 0.285637 0.290535 0.295635 0.299913 0.313969 0.315509 0.319950 0.327637 0.332608 0.334707 0.346086 0.369967 0.387160 0.411506 0.422002 0.434096 0.443026 0.449907 0.460055 0.471298 0.474046 0.479338 0.499106 0.522763 0.528980 0.537872 0.552912 0.582439 0.586196 0.618607 0.639299 0.661581 0.672910 0.706381 0.719747 0.738162 0.768475 0.779893 0.792741 0.818803 0.837010 0.847614 0.858474 0.866288 0.884883 0.887464 0.897307 0.905737 0.911471 0.914234 0.932530 0.960798 0.985451 0.996613 1.003451 1.012923 1.026002 1.028690 1.032121 1.048245 1.057386 1.066807 1.069498 1.075970 1.078734 1.083987 1.094760 1.098920 1.117484 1.123077 1.130993 1.148318 1.175469 1.218917 1.220439 1.235710 1.246877 1.275422 1.322300 1.331655 1.376980 1.455102 1.689146 1.724833 1.747119 1.793190 5.155223 5.172378 5.190127 5.203056 5.287478 5.312351 7.413276 7.481650 22.449945 22.506309 22.514311 22.520670 22.532500 22.561737 22.616356 22.632304 22.636630 22.653860 22.688735 41.513151 41.528716 41.535413 41.555130 191.649419 191.726726 121.096184 121.096267 29.118559 29.118501 29.118268 29.118276 15.957962 15.958004 15.957338 15.957814 15.958709 15.958140 15.958839 15.958463 15.958247 15.957481 15.957496 18.393371 18.393215 17.453580 17.453344 17.460906 17.460459 17.473089 17.473608 2.357983 2.514869 2.504754 2.612811 1.732342 1.567534 1.682299 1.490060 1.667270 1.613492 1.932396 1.736052 1.634573 1.498982 1.590658 1.681473 1.777575 1.371489 1.384307 1.372615 1.363069 1.151788 1.485955 1.042560 1.163354 1.272856 1.170217 1.221918 1.255416 1.268117 1.329083 1.460890 1.262512 1.244001 1.303091 1.483684 1.467000 1.084041 1.131328 1.685457 2.102913 1.879946 2.080765 2.007159 1.838674 1.973542 2.204079 2.187824 2.120205 2.283643 1.906513 1.921901 2.034690 1.960073 2.024984 2.008375 2.093810 1.671248 1.586276 1.606951 1.336642 1.234855 1.377170 1.362290 1.313297 1.362544 1.446218 1.663900 1.612362 1.487872 1.643491 1.280615 1.231238 1.086802 1.259735 1.123561 1.158648 1.238736 1.299946 1.238583 1.230912 1.230679 1.240226 1.359373 1.276334 1.273842 1.507325 1.529395 1.781324 1.835365 1.499862 1.389694 1.798517 1.438406 1.462443 1.447572 1.609920 1.438137 1.560805 1.422215 1.701612 1.305699 1.683455 1.433383 1.896336 1.958544 1.779024 2.277655 1.610040 1.970888 1.872944 1.999042 2.110908 2.264589 2.195943 2.106801 2.264066 2.259573 2.336721 2.277029 2.179064 2.353462 2.102163 2.336312 2.119686 2.390273 2.165460 2.559310 2.498858 2.333660 2.386456 2.726944 2.692091 2.565543 2.644212 2.652387 2.683633 2.687342 2.922277 2.845245 2.867146 3.054846 2.992785 2.966690 2.986462 2.942080 2.968517 2.975708 2.999765 2.836744 2.761217 2.870100 3.002401 2.811951 2.854128 2.782496 2.816708 2.692738 2.705537 2.659312 2.567831 2.670508 2.593338 2.694895 2.646818 2.663603 2.823616 2.668376 2.732513 2.642676 2.854969 2.787212 2.934495 2.852767 2.850295 2.704881 2.850609 2.943266 3.230914 3.273323 4.968983 5.209957 4.898738 5.077379 13.880368 13.888516 13.842147 13.850242 13.884666 13.866512 29.713425 29.737520 57.410555 57.403217 57.393089 57.404335 57.399614 57.407679 57.393695 57.380451 57.382021 57.388359 57.381902 105.847673 105.846819 105.847729 105.844709 495.172908 495.259257 1.523686302720D+03 PT4472.500S 2018-04-19T08:43:15.000+02:00 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 38 39 40 41 S S O O O O 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 H H H H H H 0.275292 0.285126 -0.300913 -0.470885 -0.434900 -0.280550 -0.097901 -0.080619 -0.060300 -0.938923 -0.346559 -0.605455 -0.593395 -0.519589 -0.668941 -0.675092 -0.496464 0.253903 0.301144 0.247007 0.363400 0.219934 0.225060 0.360666 0.359323 0.249755 0.253572 0.260166 0.247869 0.230827 0.215948 0.214123 0.231659 0.230588 0.220614 0.228926 0.232675 0.220815 0.230639 0.202897 0.208561 0.00000 -18.74912 -9.94834 -9.94792 -9.94668 -9.94533 -9.93945 -9.93887 -9.93789 -9.92348 -9.91645 -9.89425 -9.88842 -7.67260 -7.66923 -5.69595 -5.69259 -5.69124 -5.68806 -5.68187 -5.67807 -0.94438 -0.93011 -0.92297 -0.91436 -0.74655 -0.71361 -0.70968 -0.68770 -0.65185 -0.62971 -0.62255 -0.59260 -0.57693 -0.54676 -0.53095 -0.51509 -0.50040 -0.46465 -0.44994 -0.44552 -0.42612 -0.41236 -0.40725 -0.40522 -0.40316 -0.39897 -0.39467 -0.38492 -0.38334 -0.37539 -0.36908 -0.35952 -0.34412 -0.33404 -0.33192 -0.32363 -0.32005 -0.31558 -0.30761 -0.29463 -0.29110 -0.27958 -0.27397 -0.26611 -0.26420 -0.25579 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-0.02304 -0.58978 -0.00777 -0.03252 0.28031 0.26614 0.39210 -0.20928 -0.52598 -0.95773 -0.34623 -0.63588 0.24837 0.09867 -0.57240 -0.17722 0.51735 -0.01798 -0.64109 0.21155 0.20633 1.03057 0.68273 0.40065 -0.07502 0.28652 0.04591 0.83243 0.75337 0.45966 -0.09287 0.14354 -0.24063 0.30026 0.08439 -0.26720 -0.40383 -1.02705 0.15744 0.10695 0.09627 0.13462 0.06307 0.03772 0.04279 0.09972 0.10863 -0.00863 0.09838 0.19005 -0.15569 -0.01290 -0.00544 -0.00062 0.00756 -0.00560 -0.00615 -0.00022 0.01204 -0.00253 -0.01379 0.07258 -0.12837 -0.01804 -0.07663 0.07432 0.04620 -0.00553 0.00978 -0.01622 0.01856 0.02281 0.00941 -0.02272 -0.00871 0.00242 -0.00047 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74108 1.22729 0.97861 1.00775 1.06927 0.87777 1.80353 1.78833 1.80224 0.21084 0.21287 0.21096 0.75522 0.56517 0.74004 0.79255 0.31095 0.72420 0.74107 1.22732 0.97819 1.00813 1.07320 0.88690 1.79770 1.79620 1.80054 0.21113 0.21197 0.21106 0.68844 0.66177 0.72098 0.57744 0.53786 0.65535 1.13240 0.85939 0.94162 0.92295 1.28631 0.97709 1.14113 0.46255 0.20215 0.38409 1.13233 0.85948 0.94115 0.92932 1.22573 1.22928 0.98576 0.44988 0.43692 0.28287 1.13235 0.85947 0.94318 0.92463 1.23725 1.22889 0.97173 0.44491 0.43839 0.26437 1.13239 0.85939 0.94456 0.91217 1.24993 0.94017 1.21851 0.43333 0.16359 0.42951 1.17444 0.81393 0.74304 0.57023 0.89334 0.94036 0.71477 0.02008 0.21622 -0.01971 1.17442 0.81392 0.73629 0.56956 0.87880 0.95313 0.71991 -0.01491 0.23163 -0.01878 1.17445 0.81393 0.74246 0.59051 0.85571 0.75777 0.92997 0.04345 -0.03192 0.20820 1.17449 0.81396 0.69799 0.92708 0.85168 0.76850 0.93410 0.11788 0.16411 0.37168 1.17442 0.81411 0.74509 0.63215 0.93230 0.75342 0.89917 0.18199 0.01577 0.16082 1.17436 0.81428 0.71983 0.75037 0.91002 0.82747 0.88954 0.18360 0.09905 0.21073 1.17436 0.81427 0.72026 0.75226 0.84448 0.92655 0.85866 0.14797 0.15227 0.18374 1.17437 0.81432 0.74852 0.67131 0.96004 0.79552 0.87259 0.19968 0.11656 0.15951 1.17424 0.81439 0.72371 0.68570 0.90419 0.87502 0.92830 0.18503 0.14169 0.22043 1.17424 0.81440 0.72355 0.68530 0.89403 0.88941 0.92567 0.17461 0.15883 0.22016 1.17437 0.81434 0.74867 0.65822 0.90499 0.79405 0.92919 0.17491 0.10851 0.18559 0.51260 0.25368 0.51068 0.20838 0.50973 0.24352 0.50465 0.15680 0.51264 0.27611 0.51101 0.28206 0.47949 0.16102 0.47744 0.17165 0.51197 0.23054 0.51063 0.23896 0.50917 0.22723 0.51123 0.23258 0.51380 0.25253 0.51332 0.27063 0.51250 0.27313 0.50856 0.26149 0.50888 0.26363 0.50860 0.27303 0.50915 0.26572 0.50838 0.25938 0.50882 0.27243 0.51408 0.25461 0.51240 0.28394 0.51230 0.28169 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 38 39 40 41 S S O O O O 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 H H H H H H 0.181316 0.214752 -0.309672 -0.472724 -0.445164 -0.283554 -0.066694 -0.043969 -0.084524 -0.821475 -0.309242 -0.579269 -0.574806 -0.512421 -0.652705 -0.660207 -0.492850 0.233722 0.280937 0.246753 0.338544 0.211247 0.206923 0.359494 0.350907 0.257492 0.250411 0.263602 0.256194 0.233674 0.216050 0.214368 0.229946 0.227484 0.218375 0.225124 0.232241 0.218750 0.231310 0.203656 0.206004 0.00000 5.57639293e-01 4.12386488e-01 -9.19369150e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4174 1.0482 -2.3368 2.9272 -111.4246 -103.3385 -123.5401 0.2246 5.0148 -1.9384 1.3431 9.4292 -10.7724 0.2246 5.0148 -1.9384 162.0165 5.3493 -31.6663 68.1405 -9.7510 -25.6992 52.4126 0.4001 -14.1587 -14.6799 -4968.7932 -2947.8802 -557.9152 168.5040 184.8048 -24.4924 -11.7116 83.0168 20.1341 -1238.9595 -959.2795 -619.4946 -38.0103 51.6564 3.1192 0 -1529.4409089 9.187E-9 8.186E-6 0.9985975,7.010389,-8.0089865,0.1670176,3.7283495,-1.4411488 C01 [X(C11H24O4S2)] 0.5576393 0.4123865 -0.9193691 @ -0.000002250 -0.000002337 0.000002363 0.000030827 0.000013180 0.000004266 0.000008617 0.000013939 -0.000002908 -0.000009556 -0.000001243 -0.000011776 -0.000010066 0.000005206 -0.000014808 -0.000002179 0.000001240 0.000002107 0.000013145 -0.000001964 0.000017608 0.000004767 0.000003600 0.000019775 -0.000021147 -0.000007468 -0.000014686 -0.000022550 -0.000017576 0.000001038 0.000006759 0.000009180 -0.000004137 -0.000013245 0.000011911 0.000000837 -0.000019360 -0.000011158 0.000008398 -0.000000629 -0.000004253 0.000007232 0.000002928 -0.000017609 -0.000008110 0.000015018 0.000006582 0.000007215 -0.000001736 0.000002206 -0.000015531 -0.000002182 -0.000002226 0.000004293 -0.000001871 0.000005837 0.000001849 0.000000808 0.000003321 0.000007764 0.000004114 -0.000002145 0.000000308 -0.000002517 0.000000264 -0.000002081 -0.000002657 -0.000001690 -0.000004707 0.000008932 -0.000005322 0.000000430 0.000012291 0.000003586 -0.000007647 0.000003063 -0.000001294 -0.000006208 -0.000000197 -0.000008062 -0.000002930 0.000000762 -0.000004371 0.000000827 0.000005123 -0.000004004 0.000004932 0.000003541 0.000005312 0.000001370 0.000003410 0.000005384 0.000003266 0.000005630 0.000008346 0.000002086 -0.000003878 -0.000002184 -0.000002207 -0.000005501 0.000001782 -0.000003902 -0.000004560 0.000001931 -0.000006008 0.000004251 -0.000004512 0.000010352 0.000000530 -0.000004562 0.000011130 0.000000923 -0.000005279 0.000009436 -0.000003005 0.000004201 -0.000008009 -0.000004789 -0.000001069 -0.000007363 -0.000001565 0.000003321 -0.000005865 260.2452999999998 AuxInfo=1/0/N:15,16,17,14,12,13,11,9,7,8,10,4,5,6,3,1,2/E:(1,2)(5,6)(16,17)/rA:41SSOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s3s7;s1s2s8;s6s9;s1;s2;s3;s12;s13;s6;s7;s8;s9;s10;s11;s11;s4;s5;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000298224 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C11H24O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2452999999998 0 1 AuxInfo=1/0/N:15,16,17,14,12,13,11,9,7,8,10,4,5,6,3,1,2/E:(1,2)(5,6)(16,17)/rA:41SSOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s3s7;s1s2s8;s6s9;s1;s2;s3;s12;s13;s6;s7;s8;s9;s10;s11;s11;s4;s5;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19517.inp" -scrdir="/scratch/" chk=000298224-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 000298224 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 32 32 16 16 16 16 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 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000214 0.000037 0.064121 0.018032 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.312320e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1632.0972385613 234 528 234 77 77 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 41 41 41 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 0 0 0 0 260.2452999999998 AuxInfo=1/0/N:15,16,17,14,12,13,11,9,7,8,10,4,5,6,3,1,2/E:(1,2)(5,6)(16,17)/rA:41SSOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s3s7;s1s2s8;s6s9;s1;s2;s3;s12;s13;s6;s7;s8;s9;s10;s11;s11;s4;s5;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.064401 0.000000 6.653742 5.469182 0.000000 4.614628 3.726522 2.868236 0.000000 3.238413 3.120619 4.252588 3.678006 0.000000 5.161873 5.883505 3.682069 3.724557 3.487880 0.000000 4.255260 3.296772 2.435360 1.471598 2.389840 3.162544 0.000000 2.838322 2.834786 3.839678 2.427082 1.467423 3.061546 1.536261 0.000000 5.407842 4.741833 1.488847 2.467855 2.970896 2.442423 1.545029 2.581593 0.000000 1.915902 1.881670 4.989928 2.850450 2.477232 4.424489 2.557087 1.535837 3.944838 0.000000 5.785224 5.800012 2.380822 2.973365 3.843478 1.468593 2.608003 3.232031 1.535719 4.581118 0.000000 1.909320 4.608431 6.910887 4.762392 4.183994 4.666804 4.726653 3.414524 5.621168 2.931584 5.480085 0.000000 3.669278 1.901453 6.700332 4.417173 4.858255 7.141391 4.582154 4.207172 6.123253 2.838107 6.997069 4.957473 0.000000 7.288798 5.647458 1.466936 3.896159 4.570101 4.789112 3.193055 4.535309 2.470058 5.614251 3.665125 7.857549 7.017241 0.000000 2.818349 5.777298 8.433390 6.273923 5.481923 5.952536 6.252452 4.893133 7.117855 4.302098 6.899450 1.535982 5.903099 9.371084 0.000000 4.922224 2.813918 7.707158 5.693228 5.928171 8.510611 5.771113 5.510970 7.274131 4.236595 8.300361 6.374864 1.534568 7.788117 7.195410 0.000000 6.054430 7.171531 4.789377 4.786714 4.848136 1.461416 4.507263 4.352645 3.761963 5.559249 2.422432 5.134339 8.275134 5.991212 6.208683 9.709575 0.000000 4.597950 2.864352 2.631220 2.123371 2.549588 4.143397 1.110304 2.149649 2.166316 2.830057 3.530469 5.432021 4.284865 2.869133 6.920514 5.246620 5.538409 0.000000 2.955177 3.809242 4.136545 2.731713 2.123132 2.314906 2.162704 1.108479 2.762995 2.162987 2.843005 2.883499 4.963686 5.070735 4.360927 6.366997 3.425282 3.062957 0.000000 5.523781 4.919253 2.154221 3.422673 2.612235 2.612027 2.180606 2.805505 1.107688 4.267218 2.174993 5.905879 6.525445 2.572973 7.338397 7.592682 3.982869 2.513296 3.051181 0.000000 2.495116 2.465468 5.082878 2.474917 3.426902 4.648465 2.787214 2.177850 4.200281 1.102135 4.648930 2.964536 2.732106 5.876281 4.333101 4.249479 5.637307 3.192737 2.523835 4.766314 0.000000 6.854881 6.774316 2.493232 3.894092 4.688303 2.125987 3.522601 4.265707 2.157386 5.657012 1.110204 6.528187 8.020723 3.655229 7.908509 9.276046 2.672246 4.297726 3.908259 2.554693 5.740607 0.000000 5.842100 5.875105 2.705847 2.555691 4.428435 2.127853 2.782277 3.475362 2.184868 4.565729 1.111050 5.349424 6.797560 4.146999 6.767485 8.152153 2.710877 3.773107 3.027416 3.095292 4.366946 1.808091 0.000000 5.594657 4.420785 2.371867 0.993661 4.366332 4.124110 1.986562 3.272624 2.524037 3.791242 3.052317 5.733293 5.073167 3.413684 7.241611 6.218415 5.129478 2.401801 3.581207 3.560206 3.417086 3.754813 2.576407 0.000000 2.677081 3.267090 5.225882 4.393259 0.995898 3.965682 3.252614 1.994631 3.894607 2.563692 4.583016 3.758117 4.906641 5.561532 4.880247 5.960596 5.184314 3.439158 2.417132 3.521854 3.600143 5.453033 5.128026 5.178352 0.000000 2.490757 4.990524 6.434876 4.644814 3.830921 3.761467 4.450043 3.160184 5.069046 3.204725 4.755505 1.103101 5.652321 7.427774 2.193941 7.092966 4.139944 5.274688 2.359442 5.281782 3.365937 5.741547 4.740945 5.568519 3.467777 0.000000 2.468815 4.601620 6.687146 4.265115 4.589551 4.770120 4.566175 3.511175 5.543181 2.896200 5.348644 1.104334 4.663386 7.727794 2.195748 6.145391 5.200341 5.311251 3.006072 6.025453 2.515183 6.415640 5.002693 5.201935 4.366794 1.796803 0.000000 3.116932 2.458987 7.318300 4.863178 5.055813 7.226126 5.045392 4.374736 6.571241 2.857539 7.276958 4.321862 1.103870 7.764077 5.062130 2.194208 8.249853 4.939488 4.953691 6.956843 2.717885 8.350048 7.053405 5.639022 4.914107 5.162296 4.069943 0.000000 4.176452 2.470541 6.304317 3.865888 5.166118 6.982476 4.359504 4.262446 5.882989 3.019937 6.672122 5.128114 1.103651 6.734699 6.179086 2.197363 8.057679 4.145839 4.944515 6.454958 2.547406 7.672989 6.324756 4.422704 5.369849 5.776240 4.614273 1.802743 0.000000 8.235373 6.434525 2.063035 4.484243 5.638310 5.648259 4.063396 5.498221 3.385046 6.484082 4.386985 8.763066 7.645094 1.101663 10.290930 8.333987 6.739973 3.718967 6.014766 3.621610 6.628783 4.231216 4.710164 3.801385 6.631702 8.361706 8.542242 8.458161 7.257743 0.000000 6.798350 4.823210 2.146416 3.769489 4.168825 5.172679 2.963700 4.220147 2.766597 5.100237 4.198019 7.607231 6.216859 1.108704 9.103792 6.861629 6.500207 2.279594 4.965044 2.802636 5.438444 4.428620 4.637795 3.425730 5.132490 7.302169 7.502957 7.027112 6.020063 1.803489 0.000000 7.620390 6.191537 2.130176 4.687358 4.628584 4.780531 3.752939 4.880099 2.758776 6.109808 3.842379 8.193594 7.729487 1.108755 9.666941 8.498906 5.950009 3.495498 5.344685 2.435386 6.511923 3.652835 4.558859 4.325243 5.580433 7.657908 8.194076 8.422207 7.557330 1.806071 1.803960 0.000000 3.009119 5.775497 9.004162 6.638358 6.045502 6.833724 6.727117 5.409189 7.758055 4.524985 7.657270 2.191088 5.577168 9.899170 1.104118 6.762840 7.169545 7.294027 5.040746 8.029521 4.456517 8.706677 7.452347 7.608483 5.440202 3.113009 2.539863 4.614473 5.892746 10.787326 9.541591 10.274345 0.000000 3.009628 6.072889 8.823565 6.891174 5.486066 6.187040 6.649158 5.186385 7.432112 4.719269 7.267914 2.194190 6.408267 9.667996 1.104859 7.611537 6.463702 7.263131 4.689141 7.491411 4.980853 8.236701 7.293082 7.867361 4.739933 2.555576 3.117002 5.581087 6.826925 10.646718 9.381756 9.853859 1.788134 0.000000 3.815538 6.694469 8.822799 6.694731 6.219241 6.100450 6.795483 5.532804 7.528427 5.091793 7.089378 2.179681 6.772215 9.875064 1.106140 8.115446 6.097672 7.574963 4.832017 7.811179 4.984418 8.042454 6.875027 7.618260 5.689963 2.536714 2.555009 5.946945 6.922388 10.763153 9.712010 10.168513 1.790639 1.786952 0.000000 5.613223 3.008343 7.368728 5.652008 6.050253 8.643151 5.693018 5.697162 7.123530 4.627953 8.273218 7.079698 2.194693 7.288414 8.035866 1.104972 9.909686 5.003633 6.646054 7.434412 4.668459 9.174850 8.157170 6.025047 6.233069 7.691098 6.827177 3.116805 2.557200 7.739943 6.312953 8.029465 7.692177 8.447254 8.942449 0.000000 4.879763 3.008646 8.252082 6.368197 5.966480 8.840351 6.233632 5.783847 7.702482 4.523682 8.765667 6.515186 2.189232 8.252441 7.208299 1.104324 10.063424 5.681818 6.652386 7.879312 4.756166 9.746026 8.727647 6.958800 5.857102 7.238735 6.462577 2.535390 3.115066 8.877016 7.285256 8.854642 6.757292 7.476750 8.203944 1.789365 0.000000 5.582386 3.809376 8.521132 6.340739 6.909032 9.302761 6.611415 6.366282 8.134085 5.010845 9.075281 6.869370 2.177753 8.672220 7.567292 1.105938 10.430987 6.158061 7.140995 8.535675 4.837752 10.065978 8.821403 6.839478 6.918361 7.682490 6.534628 2.553529 2.545243 9.155057 7.776965 9.441930 7.003943 8.062847 8.433805 1.787165 1.789000 0.000000 5.895742 7.419894 5.682751 5.495759 4.964166 2.064088 5.103736 4.630896 4.504959 5.751431 3.348862 4.875269 8.541733 6.797377 5.750236 9.980790 1.101530 6.110042 3.631424 4.553629 5.929454 3.660664 3.698617 5.968764 5.096790 3.801623 5.133516 8.398609 8.438782 7.624327 7.219206 6.678667 6.784596 5.865782 5.591040 10.271538 10.236895 10.708120 0.000000 6.145899 7.308644 5.040868 4.623761 5.379541 2.136622 4.691532 4.599297 4.144454 5.609809 2.720670 5.004489 8.183049 6.381275 6.053350 9.663903 1.111159 5.782392 3.625993 4.614841 5.472198 3.070399 2.535130 4.950449 5.715850 4.119719 4.862464 8.118880 7.852008 7.040417 6.881121 6.510205 6.952175 6.478325 5.820570 9.900705 10.107040 10.290416 1.807528 0.000000 7.088777 8.002616 4.888290 5.442736 5.554508 2.132832 5.122587 5.185587 4.089742 6.492758 2.700708 6.239819 9.181204 6.024508 7.305236 10.581314 1.110996 6.088560 4.363437 4.228478 6.588329 2.470300 3.102299 5.617351 5.972873 5.237587 6.298165 9.229713 8.932258 6.682305 6.688859 5.863798 8.276319 7.523014 7.171386 10.703088 10.949927 11.329512 1.804400 1.805173 0.000000 C11H24O4S2 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 0 0 0 0 260.2452999999998 AuxInfo=1/0/N:15,16,17,14,12,13,11,9,7,8,10,4,5,6,3,1,2/E:(1,2)(5,6)(16,17)/rA:41SSOOOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s7;s3s7;s1s2s8;s6s9;s1;s2;s3;s12;s13;s6;s7;s8;s9;s10;s11;s11;s4;s5;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3886150 0.2475858 0.1692908 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= 12561 NPrTT= 60458 LenC2= 11024 LenP2D= 32997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.02D-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= 226 226 226 226 226 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1529.09663113447 -1529.16074504073 -0.064113906255 -1529.42392554836 -0.263180507638 -1529.43066813830 -0.006742589939 -1529.44062148704 -0.009953348738 -1529.44092102630 -0.000299539263 -1529.44093734391 -0.000016317609 -1529.44094003098 -0.000002687066 -1529.44094374421 -0.000003713235 -1529.44094397469 -0.000000230476 -1529.44094393725 0.000000037442 -1529.44094406354 -0.000000126291 -1529.44094406558 -0.000000002036 -1529.44094406569 -0.000000000110 -1529.44094406575 -0.000000000065 -1529.44094407 15 1.523686106801e+03 -6.871652055467e+03 2.186427766039e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502089. 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 2.18D+02 3.53D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.62D+01 7.70D-01. 123 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.74D-01 3.71D-02. 123 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 3.65D-05 4.92D-04. 63 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.75D-09 2.73D-06. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.31D-13 7.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 558 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.938 1.481 206.702 4.581 -2.622 134.958 263.021 -0.345 313.818 3.151 -10.389 251.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3005.400S 2018-04-20T19:43:54.000+02:00 -88.07206 -88.06859 -18.77048 -18.76407 -18.75553 -18.74911 -9.94834 -9.94792 -9.94668 -9.94533 -9.93945 -9.93886 -9.93788 -9.92349 -9.91646 -9.89426 -9.88842 -7.67262 -7.66924 -5.69597 -5.69260 -5.69125 -5.68807 -5.68189 -5.67807 -0.94438 -0.93010 -0.92296 -0.91436 -0.74656 -0.71361 -0.70968 -0.68770 -0.65184 -0.62971 -0.62256 -0.59260 -0.57693 -0.54676 -0.53095 -0.51509 -0.50040 -0.46464 -0.44993 -0.44552 -0.42612 -0.41237 -0.40725 -0.40522 -0.40316 -0.39896 -0.39467 -0.38492 -0.38334 -0.37539 -0.36908 -0.35952 -0.34413 -0.33404 -0.33192 -0.32363 -0.32005 -0.31558 -0.30761 -0.29464 -0.29110 -0.27958 -0.27397 -0.26610 -0.26420 -0.25579 -0.22690 -0.21686 -0.20812 -0.19997 -0.18998 -0.18066 -0.00211 0.00603 0.01558 0.02619 0.04253 0.04828 0.06747 0.08597 0.09085 0.09785 0.10186 0.10472 0.11183 0.11572 0.12353 0.13283 0.13560 0.14032 0.14282 0.15180 0.15338 0.15918 0.16458 0.17255 0.17343 0.17475 0.17992 0.18214 0.18383 0.18686 0.18819 0.19198 0.19687 0.19840 0.20602 0.21093 0.21890 0.22860 0.23511 0.24956 0.25890 0.26688 0.27081 0.27542 0.28281 0.28404 0.28564 0.29053 0.29564 0.29991 0.31397 0.31551 0.31996 0.32764 0.33260 0.33471 0.34609 0.36997 0.38717 0.41151 0.42198 0.43409 0.44301 0.44989 0.46004 0.47130 0.47402 0.47934 0.49911 0.52276 0.52897 0.53786 0.55290 0.58242 0.58620 0.61858 0.63928 0.66157 0.67290 0.70638 0.71975 0.73818 0.76846 0.77989 0.79273 0.81880 0.83702 0.84761 0.85847 0.86629 0.88488 0.88746 0.89731 0.90573 0.91147 0.91423 0.93253 0.96080 0.98546 0.99661 1.00345 1.01293 1.02601 1.02870 1.03212 1.04824 1.05738 1.06681 1.06950 1.07597 1.07873 1.08398 1.09476 1.09892 1.11748 1.12308 1.13100 1.14833 1.17547 1.21891 1.22045 1.23572 1.24688 1.27542 1.32230 1.33166 1.37698 1.45511 1.68914 1.72485 1.74711 1.79319 5.15521 5.17236 5.19010 5.20302 5.28746 5.31233 7.41326 7.48164 22.44995 22.50631 22.51432 22.52067 22.53250 22.56174 22.61636 22.63230 22.63662 22.65386 22.68873 41.51317 41.52873 41.53542 41.55514 191.64941 191.72671 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 38 39 40 41 S S O O O O 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 H H H H H H 0.181351 0.214671 -0.309661 -0.472705 -0.445120 -0.283611 -0.066829 -0.044047 -0.084465 -0.821393 -0.309203 -0.579370 -0.574757 -0.512433 -0.652700 -0.660215 -0.492707 0.233759 0.280890 0.246743 0.338566 0.211226 0.206913 0.359499 0.350907 0.257541 0.250438 0.263617 0.256190 0.233674 0.216052 0.214369 0.229947 0.227487 0.218377 0.225126 0.232245 0.218753 0.231264 0.203624 0.205989 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 S S O O O O C C C C C C C C C C C 0.181351 0.214671 -0.309661 -0.113206 -0.094213 -0.283611 0.166930 0.236843 0.162278 -0.482827 0.108936 -0.071392 -0.054950 0.151661 0.023110 0.015910 0.148171 0.00000 5.73927055e-01 4.32720356e-01 -8.99792656e-01 1.82938165e+02 1.48072661e+00 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