Gaussian 09 GINC-KIMIK2020 CBGUSER 000266512 EM64L-G09RevD.01 3-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 383.26540319999987 0 1 AuxInfo=1/0/N:24,25,20,22,14,15,17,18,19,16,21,23,3,12,13,10,11,6,7,8,9,4,5,1,2/E:(1,2)(5,6)(7,8)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:42SSFOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;;;s10s11;s12;s12;s12;s4s14;s5s15;s16;s16;s3s19;s20;s13s21s22;s1;s2;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16747.inp" -scrdir="/scratch/" chk=000266512.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 000266512 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 32 32 19 16 16 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 0 0 0 0 0 0 0 0 2 2 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 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 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 R41 R42 1 1 1 1 2 2 2 2 3 4 5 10 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 24 24 24 25 25 25 4 6 7 24 5 8 9 25 21 17 18 13 13 14 15 16 23 17 26 27 18 28 29 19 20 30 31 32 33 21 34 22 35 23 23 36 37 38 39 40 41 42 1.696 1.441 1.4543 1.7153 1.6954 1.4405 1.4545 1.7155 1.3254 1.4317 1.4321 1.2241 1.2201 1.4841 1.4842 1.3752 1.4515 1.5371 1.1143 1.1263 1.5368 1.1145 1.1263 1.4266 1.4352 1.1079 1.1105 1.1078 1.1106 1.3827 1.088 1.3767 1.0882 1.4111 1.4165 1.0982 1.1193 1.0994 1.1039 1.1191 1.0994 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 4 4 4 6 6 7 5 5 5 8 8 9 1 2 14 14 15 10 10 11 12 12 12 17 17 26 12 12 12 18 18 28 12 12 19 4 4 4 14 14 30 5 5 5 15 15 32 16 16 21 16 16 22 3 3 19 20 20 23 13 13 21 1 1 1 37 37 38 2 2 2 40 40 41 1 1 1 1 1 1 2 2 2 2 2 2 4 5 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 7 24 7 24 24 8 9 25 9 25 25 17 18 15 16 16 11 23 23 17 26 27 26 27 27 18 28 29 28 29 29 19 20 20 14 30 31 30 31 31 15 32 33 32 33 33 21 34 34 22 35 35 19 23 23 23 36 36 21 22 22 37 38 39 38 39 39 40 41 42 41 42 42 105.0177 107.2336 99.4477 116.0737 111.9479 115.0405 105.1969 107.1756 99.3227 116.1306 111.9823 114.9471 117.6632 117.7308 114.6751 122.6998 122.6203 124.6359 117.6901 117.674 111.2023 110.5975 108.4225 110.2985 110.3355 105.832 111.2956 110.4921 108.4135 110.3165 110.3583 105.8054 120.6586 120.7758 118.5655 110.1821 110.3182 102.8883 111.954 112.228 108.9023 110.1695 110.3382 102.8992 111.9657 112.2341 108.8662 118.838 120.8258 120.336 120.8876 119.6913 119.4209 118.5796 118.3094 123.1109 120.9688 120.936 118.0952 121.8799 120.4912 117.6289 112.4035 114.4675 113.5381 105.8963 103.9446 105.6947 112.4047 114.4668 113.5135 105.9867 103.891 105.6837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 6 7 24 4 4 4 6 6 6 7 7 7 8 9 25 5 5 5 8 8 8 9 9 9 1 1 1 2 2 2 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 10 10 11 11 12 12 12 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 12 12 20 20 12 12 19 19 16 16 34 34 16 16 35 35 3 3 19 19 20 20 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 4 4 4 24 24 24 24 24 24 24 24 24 5 5 5 25 25 25 25 25 25 25 25 25 17 17 17 18 18 18 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 23 23 23 23 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 17 17 17 37 38 39 37 38 39 37 38 39 18 18 18 40 41 42 40 41 42 40 41 42 14 30 31 15 32 33 17 26 27 17 26 27 18 28 29 18 28 29 19 20 19 20 21 22 21 22 4 30 31 4 30 31 4 30 31 5 32 33 5 32 33 5 32 33 21 34 21 34 22 35 22 35 3 23 3 23 23 36 23 36 13 22 13 22 13 21 13 21 56.3093 -67.7243 172.2184 81.8818 -157.2494 -35.7565 -167.6149 -46.7461 74.7468 -32.2753 88.5936 -149.9136 56.6408 -67.5283 172.596 83.7669 -155.2435 -33.7859 -165.5781 -44.5885 76.8691 -30.2128 90.7767 -147.7656 85.2282 -38.8863 -154.9328 85.4274 -38.7072 -154.7266 -83.2629 153.8285 38.2101 97.5127 -25.3959 -141.0144 -84.3559 152.7217 37.1982 94.8693 -28.0531 -143.5766 177.5094 -2.6368 -1.6539 178.1999 179.9402 -0.0757 -0.0599 179.9243 78.0956 -158.7403 -35.9168 -158.8241 -35.66 87.1635 -42.2535 80.9106 -156.2659 77.4296 -159.3814 -36.592 -159.5473 -36.3584 86.4311 -42.9847 80.2042 -157.0063 179.6658 -0.1561 -0.1911 179.9869 -179.7837 0.3632 0.0731 -179.78 -179.934 0.1755 -0.1112 179.9984 0.0695 -179.9959 179.923 -0.1425 0.0595 -179.9251 179.9502 -0.0344 179.9245 -0.0907 -0.0119 179.973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 252 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 42 42 42 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= 18528 NPrTT= 93239 LenC2= 14858 LenP2D= 44998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.99D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00374 0.00449 0.00643 0.00670 0.00960 0.00992 0.01026 0.01476 0.01615 0.01737 0.01817 0.01887 0.01949 0.01974 0.01991 0.02076 0.02098 0.02160 0.02198 0.02409 0.03326 0.03706 0.04469 0.05166 0.05308 0.05377 0.05489 0.06256 0.06640 0.07156 0.07213 0.07291 0.07315 0.07683 0.08364 0.08463 0.09014 0.09612 0.09654 0.11223 0.11441 0.11740 0.11801 0.11990 0.13112 0.13808 0.14517 0.14673 0.15605 0.15703 0.15993 0.16002 0.16018 0.16064 0.16084 0.16142 0.16349 0.16542 0.18670 0.19139 0.19945 0.21959 0.22391 0.23962 0.24020 0.24613 0.24817 0.24946 0.24971 0.25002 0.25102 0.25214 0.25772 0.26689 0.28232 0.28779 0.29857 0.31007 0.31076 0.31571 0.31671 0.32022 0.32569 0.32583 0.32640 0.32841 0.32893 0.33233 0.33241 0.33323 0.33726 0.33750 0.33849 0.33968 0.34121 0.34432 0.35005 0.35354 0.35870 0.36996 0.38240 0.39687 0.40145 0.40649 0.41347 0.42625 0.44934 0.46661 0.47592 0.49521 0.50427 0.55967 0.60367 0.68198 0.85945 0.94248 0.94532 0.96419 1.00198 1.82585 RFO step: Lambda=-8.72046966D-07. 1 2 0.00113915 0.00000085 0.00000069 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 R38 R39 R40 R41 R42 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 A73 A74 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 D85 D86 D87 D88 D89 D90 D91 D92 3.55369 3.05104 3.07512 3.57544 3.55271 3.05056 3.07462 3.57582 2.63669 2.80647 2.80697 2.45762 2.44219 2.79197 2.79179 2.63122 2.76387 2.91443 2.08665 2.08380 2.91493 2.08748 2.08376 2.70565 2.71885 2.09577 2.08752 2.09548 2.08752 2.64068 2.06324 2.63755 2.06375 2.68317 2.68238 2.06634 2.08104 2.07682 2.07451 2.08132 2.07680 2.07449 1.89602 1.91279 1.64428 2.05828 1.96205 1.94429 1.89867 1.90768 1.64466 2.05975 1.96203 1.94447 1.97327 1.97132 2.04307 2.12022 2.11990 2.15588 2.04696 2.08034 1.99050 1.90990 1.89221 1.90795 1.89998 1.85866 1.99090 1.90932 1.89317 1.90716 1.90054 1.85808 2.11603 2.12481 2.04234 1.94249 1.92139 1.81286 1.93572 1.95524 1.89200 1.94259 1.92094 1.81274 1.93557 1.95595 1.89191 2.11043 2.13504 2.03739 2.11247 2.10777 2.06270 2.02379 2.12918 2.13007 2.12655 2.11165 2.04489 2.17044 2.06827 2.04447 1.83055 1.84381 1.84211 1.97626 1.98636 1.96734 1.82953 1.84375 1.84244 1.97549 1.98757 1.96754 1.24047 -1.03100 -3.02925 1.21857 -2.97224 -0.88452 -3.10733 -1.01495 1.07277 -0.75289 1.33949 -2.85597 1.25151 -1.02005 -3.01742 1.22083 -2.97137 -0.88329 -3.10194 -1.01096 1.07712 -0.74520 1.34578 -2.84933 1.61046 -0.54318 -2.56574 1.60534 -0.54785 -2.57003 -1.52141 2.61875 0.59820 1.62029 -0.52275 -2.54330 -1.52962 2.61174 0.59167 1.61188 -0.52996 -2.55003 2.97461 -0.16786 -0.16688 2.97384 -3.11927 0.02854 0.02488 -3.11049 1.28005 -2.85769 -0.74105 -2.85904 -0.71359 1.40305 -0.83525 1.31020 -2.85635 1.27626 -2.86211 -0.74520 -2.86391 -0.71910 1.39781 -0.84095 1.30387 -2.86241 3.13104 -0.03905 -0.00972 3.10338 -3.13679 -0.01987 0.00396 3.12089 3.13171 0.00804 0.01708 -3.10659 0.00376 3.13048 -3.11379 0.01293 0.02495 -3.12279 -3.13564 -0.00019 3.13013 -0.00569 0.00287 -3.13296 -0.00004 -0.00005 -0.00032 0.00017 -0.00003 -0.00002 -0.00025 0.00016 -0.00006 0.00001 0.00000 -0.00008 -0.00010 0.00012 0.00011 -0.00020 0.00008 0.00007 0.00005 0.00004 0.00005 0.00008 0.00001 -0.00007 -0.00005 -0.00003 0.00004 -0.00002 0.00001 0.00002 0.00003 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00006 -0.00004 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00002 -0.00008 -0.00016 0.00019 -0.00008 -0.00011 0.00000 0.00003 -0.00003 -0.00005 0.00003 0.00001 0.00000 0.00003 -0.00002 0.00005 0.00001 -0.00004 -0.00004 0.00001 0.00000 -0.00004 -0.00001 0.00005 0.00003 -0.00008 0.00001 0.00007 -0.00003 -0.00001 0.00001 -0.00005 0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00004 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00004 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00004 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0.00029 -0.00012 -0.00016 -0.00048 0.00020 0.00025 0.00015 0.00003 -0.00040 -0.00048 0.00036 0.00031 0.00014 0.00006 0.00013 -0.00016 0.00003 0.00002 0.00004 -0.00007 0.00023 -0.00013 -0.00009 -0.00001 0.00004 -0.00002 -0.00018 0.00010 0.00008 -0.00048 -0.00007 0.00007 -0.00021 0.00039 0.00023 -0.00031 -0.00015 -0.00003 0.00004 0.00025 0.00012 -0.00020 0.00004 0.00031 -0.00180 -0.00230 -0.00204 -0.00199 -0.00250 -0.00224 -0.00190 -0.00240 -0.00214 -0.00214 -0.00200 -0.00189 -0.00165 -0.00183 -0.00177 -0.00204 -0.00221 -0.00216 -0.00192 -0.00209 -0.00204 0.00027 0.00039 0.00047 0.00044 0.00066 0.00062 -0.00020 -0.00064 -0.00029 0.00000 -0.00045 -0.00010 0.00076 0.00035 0.00058 0.00056 0.00015 0.00038 -0.00019 -0.00024 0.00001 -0.00003 0.00132 0.00141 0.00114 0.00123 -0.00030 -0.00085 -0.00053 0.00018 -0.00037 -0.00005 -0.00023 -0.00078 -0.00047 -0.00083 -0.00151 -0.00112 -0.00047 -0.00115 -0.00076 -0.00064 -0.00131 -0.00093 0.00015 0.00009 0.00019 0.00013 -0.00008 -0.00039 -0.00012 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-0.00001 -0.00019 0.00009 0.00010 -0.00051 -0.00009 0.00002 -0.00023 0.00044 0.00027 -0.00034 -0.00017 -0.00007 0.00007 0.00026 0.00016 0.00016 0.00029 0.00061 -0.00170 -0.00225 -0.00197 -0.00188 -0.00243 -0.00215 -0.00182 -0.00236 -0.00208 -0.00193 -0.00189 -0.00168 -0.00155 -0.00171 -0.00165 -0.00195 -0.00212 -0.00205 -0.00183 -0.00199 -0.00193 0.00044 0.00035 0.00047 0.00062 0.00065 0.00063 -0.00035 -0.00083 -0.00048 -0.00006 -0.00054 -0.00019 0.00072 0.00024 0.00047 0.00044 -0.00004 0.00018 0.00015 0.00006 0.00045 0.00035 0.00125 0.00134 0.00118 0.00127 0.00007 -0.00020 0.00003 0.00059 0.00032 0.00055 0.00023 -0.00004 0.00019 -0.00142 -0.00188 -0.00153 -0.00101 -0.00147 -0.00113 -0.00109 -0.00155 -0.00121 0.00013 0.00015 0.00022 0.00024 -0.00006 -0.00033 -0.00015 -0.00043 -0.00011 -0.00017 -0.00013 -0.00019 0.00002 0.00009 0.00029 0.00036 0.00005 -0.00003 0.00011 0.00003 -0.00004 0.00004 -0.00010 -0.00003 3.55350 3.05106 3.07458 3.57636 3.55263 3.05060 3.07422 3.57674 2.63642 2.80656 2.80707 2.45740 2.44194 2.79220 2.79200 2.63122 2.76433 2.91432 2.08660 2.08388 2.91486 2.08757 2.08381 2.70566 2.71894 2.09578 2.08754 2.09549 2.08749 2.64062 2.06328 2.63754 2.06374 2.68313 2.68231 2.06633 2.08106 2.07684 2.07445 2.08130 2.07681 2.07446 1.89579 1.91301 1.64417 2.05818 1.96256 1.94399 1.89828 1.90803 1.64455 2.05975 1.96239 1.94424 1.97268 1.97066 2.04342 2.12028 2.11948 2.15599 2.04704 2.08015 1.99055 1.91017 1.89210 1.90814 1.89991 1.85830 1.99080 1.90950 1.89300 1.90747 1.90049 1.85789 2.11584 2.12510 2.04224 1.94237 1.92108 1.81293 1.93603 1.95528 1.89199 1.94216 1.92060 1.81302 1.93595 1.95601 1.89194 2.11057 2.13486 2.03743 2.11247 2.10782 2.06264 2.02404 2.12905 2.12995 2.12654 2.11168 2.04488 2.17025 2.06836 2.04456 1.83004 1.84372 1.84213 1.97603 1.98681 1.96761 1.82919 1.84358 1.84237 1.97556 1.98782 1.96770 1.24063 -1.03071 -3.02864 1.21687 -2.97448 -0.88649 -3.10921 -1.01738 1.07062 -0.75470 1.33713 -2.85806 1.24959 -1.02195 -3.01911 1.21928 -2.97308 -0.88494 -3.10389 -1.01308 1.07507 -0.74703 1.34378 -2.85126 1.61090 -0.54283 -2.56527 1.60596 -0.54719 -2.56940 -1.52176 2.61792 0.59772 1.62022 -0.52329 -2.54349 -1.52889 2.61198 0.59213 1.61231 -0.53000 -2.54985 2.97476 -0.16781 -0.16643 2.97419 -3.11802 0.02988 0.02606 -3.10923 1.28012 -2.85789 -0.74102 -2.85845 -0.71327 1.40360 -0.83502 1.31015 -2.85616 1.27484 -2.86399 -0.74674 -2.86493 -0.72057 1.39668 -0.84204 1.30232 -2.86361 3.13116 -0.03890 -0.00950 3.10362 -3.13685 -0.02020 0.00381 3.12046 3.13160 0.00787 0.01695 -3.10678 0.00378 3.13057 -3.11350 0.01329 0.02500 -3.12282 -3.13553 -0.00016 3.13009 -0.00565 0.00276 -3.13298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000324 0.000050 0.005505 0.001139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.147347e-06 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 R41 R42 1 1 1 1 2 2 2 2 3 4 5 10 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 24 24 24 25 25 25 4 6 7 24 5 8 9 25 21 17 18 13 13 14 15 16 23 17 26 27 18 28 29 19 20 30 31 32 33 21 34 22 35 23 23 36 37 38 39 40 41 42 1.8805 1.6145 1.6273 1.892 1.88 1.6143 1.627 1.8922 1.3953 1.4851 1.4854 1.3005 1.2924 1.4774 1.4774 1.3924 1.4626 1.5422 1.1042 1.1027 1.5425 1.1046 1.1027 1.4318 1.4388 1.109 1.1047 1.1089 1.1047 1.3974 1.0918 1.3957 1.0921 1.4199 1.4195 1.0935 1.1012 1.099 1.0978 1.1014 1.099 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A73 A74 4 4 4 6 6 7 5 5 5 8 8 9 1 2 14 14 15 10 10 11 12 12 12 17 17 26 12 12 12 18 18 28 12 12 19 4 4 4 14 14 30 5 5 5 15 15 32 16 16 21 16 16 22 3 3 19 20 20 23 13 13 21 1 1 1 37 37 38 2 2 2 40 40 41 1 1 1 1 1 1 2 2 2 2 2 2 4 5 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 7 24 7 24 24 8 9 25 9 25 25 17 18 15 16 16 11 23 23 17 26 27 26 27 27 18 28 29 28 29 29 19 20 20 14 30 31 30 31 31 15 32 33 32 33 33 21 34 34 22 35 35 19 23 23 23 36 36 21 22 22 37 38 39 38 39 39 40 41 42 41 42 42 108.6339 109.595 94.2103 117.9305 112.417 111.3995 108.7858 109.3019 94.2322 118.0147 112.416 111.41 113.0603 112.9484 117.0592 121.4794 121.4614 123.5227 117.2823 119.1948 114.0471 109.4294 108.4158 109.3176 108.8606 106.4933 114.0701 109.3958 108.4707 109.272 108.8927 106.4601 121.2396 121.7429 117.0175 111.2967 110.0875 103.8692 110.9088 112.0268 108.4037 111.3021 110.0615 103.8622 110.8997 112.0677 108.3987 120.9186 122.3285 116.7341 121.0354 120.7661 118.184 115.9547 121.9931 122.044 121.8425 120.9887 117.1636 124.3569 118.5029 117.1393 104.8826 105.6427 105.5454 113.2316 113.8103 112.7202 104.8243 105.6391 105.564 113.1871 113.8792 112.7317 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D85 D86 D87 D88 D89 D90 D91 6 7 24 4 4 4 6 6 6 7 7 7 8 9 25 5 5 5 8 8 8 9 9 9 1 1 1 2 2 2 15 15 15 16 16 16 14 14 14 16 16 16 14 14 15 15 10 10 11 11 12 12 12 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 12 12 20 20 12 12 19 19 16 16 34 34 16 16 35 35 3 3 19 19 20 20 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 4 4 4 24 24 24 24 24 24 24 24 24 5 5 5 25 25 25 25 25 25 25 25 25 17 17 17 18 18 18 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 23 23 23 23 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 17 17 17 37 38 39 37 38 39 37 38 39 18 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179.3432 -0.3262 0.1642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 383.26540319999987 AuxInfo=1/0/N:24,25,20,22,14,15,17,18,19,16,21,23,3,12,13,10,11,6,7,8,9,4,5,1,2/E:(1,2)(5,6)(7,8)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:42SSFOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;;;s10s11;s12;s12;s12;s4s14;s5s15;s16;s16;s3s19;s20;s13s21s22;s1;s2;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.866820 0.000000 8.977378 8.202639 0.000000 1.695998 4.189550 7.486089 0.000000 4.203576 1.695405 6.863527 4.037757 0.000000 1.440966 5.206491 9.795908 2.493850 5.416223 0.000000 1.454318 2.879601 8.885123 2.540267 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5.153546 3.000168 1.091821 3.461507 2.125427 3.899688 3.424127 7.436189 7.088696 4.596760 4.678537 2.068999 3.642945 6.146279 4.991038 3.327465 2.653943 0.000000 5.772433 7.042625 5.290109 4.382724 5.502548 6.244837 5.871474 8.267251 6.988686 4.733921 5.766113 2.741054 4.617000 2.606939 4.203929 2.206845 3.011398 5.140251 3.451332 1.092090 3.895991 2.140226 3.432061 7.101592 7.407329 2.052765 3.631219 4.588572 4.673329 3.335443 2.678437 6.134379 4.977736 4.394060 0.000000 8.194804 9.106886 4.604126 6.668508 7.426610 8.605001 8.333536 10.130149 9.129267 2.341562 3.922277 4.640592 2.635192 4.977187 5.947521 3.464422 5.389804 6.775169 3.903015 2.171471 3.404038 1.093458 2.151205 9.409126 9.629179 4.405094 5.973237 5.986247 6.643564 5.723019 4.800473 7.651677 6.332957 4.992257 2.474679 0.000000 2.421329 3.544506 9.218164 2.936419 4.438912 3.784556 2.956376 4.802080 2.056481 11.207527 11.226581 5.007802 10.555135 4.676491 4.275890 6.323508 4.293395 4.801790 7.070486 7.227765 8.418357 8.550487 9.120215 1.101239 4.153995 5.695336 4.163232 4.800600 3.190104 4.772657 4.955319 4.911445 5.864209 6.803655 7.048951 9.312220 0.000000 2.430838 4.974194 10.837358 3.736637 5.937080 3.089260 3.228082 6.242539 3.687306 12.424349 12.673977 6.411428 11.902223 5.758360 5.931211 7.714279 5.052401 6.499517 8.623771 8.406774 9.935829 9.751050 10.485706 1.099006 5.001536 6.649185 5.248073 6.506567 4.851383 5.174093 5.734368 6.696023 7.519313 8.477995 8.029200 10.384916 1.837204 0.000000 2.428628 5.307185 9.662714 2.743091 5.890230 3.112715 3.770595 6.599131 3.823583 11.214953 11.414177 5.554975 10.678939 5.129646 5.117191 6.712440 4.199113 6.050220 7.551692 7.387710 8.782863 8.645953 9.313610 1.097781 5.812964 6.104720 4.944584 5.472451 4.045310 4.557825 4.586606 6.259173 7.056470 7.453660 7.096932 9.287071 1.842269 1.828903 0.000000 3.531213 2.420762 9.419960 4.411662 2.937503 4.794865 2.042809 3.783897 2.952809 11.094622 11.307336 4.988735 10.540162 4.255989 4.662133 6.302852 4.779490 4.289157 7.194552 7.062742 8.523256 8.411448 9.105162 4.152697 1.101388 4.782103 3.170605 5.682568 4.147594 4.894752 5.840592 4.769057 4.955578 7.033926 6.771894 9.101602 3.692164 4.358736 5.153574 0.000000 4.955157 2.430962 10.451526 5.908871 3.736624 6.230572 3.663377 3.087470 3.231256 12.568814 12.555212 6.397080 11.906799 5.914917 5.748622 7.698607 6.478127 5.051215 8.378728 8.619914 9.728328 9.932433 10.474490 4.993003 1.098995 6.491764 4.835276 6.642341 5.235621 6.678849 7.496193 5.174482 5.737336 8.017612 8.448838 10.698500 4.350151 4.971572 6.046449 1.836849 0.000000 5.299745 2.429075 9.368695 5.871420 2.743197 6.594583 3.818435 3.114949 3.770022 11.321131 11.345704 5.544361 10.689622 5.106610 5.124109 6.698781 6.037332 4.201456 7.361767 7.548967 8.627106 8.782684 9.307255 5.815858 1.097774 5.463618 4.034325 6.102145 4.937354 6.251049 7.042374 4.562651 4.593593 7.083595 7.424873 9.525916 5.158878 6.056098 6.787807 1.843110 1.829011 0.000000 0.2995890 0.0849882 0.0709117 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= 276 278 278 281 281 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 18528 NPrTT= 93239 LenC2= 14587 LenP2D= 43780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.12D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 278 278 278 278 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2071.40120065884 -2071.77453658719 -0.373335928353 -2072.13445483747 -0.359918250280 -2069.49369007587 2.640764761607 -2072.17134414924 -2.677654073375 -2072.37136324326 -0.200019094016 -2072.44229312727 -0.070929884015 -2072.45597238985 -0.013679262575 -2072.46395358181 -0.007981191962 -2072.46620131304 -0.002247731232 -2072.46626036794 -0.000059054893 -2072.46612575172 0.000134616212 -2072.46612596395 -0.000000212227 -2072.46612459026 0.000001373690 -2072.46613352144 -0.000008931176 -2072.46613390990 -0.000000388458 -2072.46613396284 -0.000000052940 -2072.46613396482 -0.000000001985 -2072.46613396511 -0.000000000294 -2072.46613396509 0.000000000025 -2072.46613397 20 2.068652096542e+03 -1.054605020042e+04 3.573799980237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 939524096 MDV= 939338803 LenX= 939338803 LenY= 939248362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.27340211e+00 8.28417620e-02 2.21932019e-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 42 16 16 9 8 8 8 8 8 8 8 8 7 7 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 -0.020813503 -0.002057855 -0.097200639 -0.016188190 -0.000980904 0.098368625 -0.020730636 0.029036814 -0.047226238 -0.027442582 -0.005900842 -0.053204484 -0.026056665 0.002173580 0.054121489 0.040088599 -0.152612538 0.115330057 0.009980521 0.142570877 0.084798439 0.009334779 0.156098918 -0.117939936 0.028615746 -0.139613152 -0.084520626 -0.036326326 -0.050648108 0.077253823 -0.059475384 0.041204113 -0.069423261 0.018150331 0.001443062 -0.000326459 0.071067587 0.004380022 -0.001708549 -0.002360922 0.009698934 0.007824269 -0.001505245 -0.010381204 -0.007313145 -0.001075585 -0.000450567 0.000592471 -0.016349163 -0.006387281 0.013735099 -0.017864026 0.003471365 -0.012708179 0.010099976 -0.003111636 0.005834493 0.012745063 0.001190798 -0.000806114 0.011186966 -0.017568479 0.027789986 -0.019037169 -0.003088401 0.004057393 0.017483475 -0.003711950 0.007259718 0.040970477 0.004528557 -0.087785468 0.045556646 0.003103542 0.085388986 0.003431760 0.000558021 -0.007391762 -0.010302250 -0.010419006 -0.002409298 0.003665531 0.000097797 0.006602464 -0.011793436 0.008681786 0.002887956 -0.000040640 -0.000281606 0.001402195 -0.000103415 0.002955978 0.006237327 -0.000129617 0.000238755 -0.001441925 0.000126478 -0.002960927 -0.006184510 -0.004447965 0.002255403 -0.001887463 -0.001242676 -0.002400181 0.001436916 0.000528943 0.001534576 -0.002512599 -0.005693846 -0.006281287 0.014611552 -0.001511441 -0.001034848 0.013001456 -0.005901017 -0.003137769 0.010190687 -0.007497583 0.005101520 -0.014092389 -0.002348558 0.000754108 -0.012856060 -0.006795041 0.001950018 -0.009786299 0.156098918 0.040999061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2072.65974596019 -2072.65978412486 -0.000038164672 -2072.65977649374 0.000007631123 -2072.65978481330 -0.000008319567 -2072.65978505168 -0.000000238372 -2072.65978509223 -0.000000040555 -2072.65978513570 -0.000000043466 -2072.65978513880 -0.000000003104 -2072.65978513967 -0.000000000870 -2072.65978513983 -0.000000000156 -2072.65978513981 0.000000000021 -2072.65978514 11 2.064959589364e+03 -1.024228899155e+04 3.424696286468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 939524096 MDV= 939338803 LenX= 939338803 LenY= 939248362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S 0.74110 1.22730 0.97806 1.00544 1.17603 0.50903 1.79613 1.79603 1.79727 0.21055 0.20817 0.20901 0.66965 0.69779 0.70352 0.53453 0.26019 0.41414 0.74109 1.22730 0.97806 1.00544 1.17593 0.50885 1.79632 1.79605 1.79707 0.21050 0.20817 0.20905 0.67271 0.69798 0.70059 0.53781 0.26101 0.40994 1.13100 0.86127 1.02984 0.91616 1.35669 1.30453 1.25110 0.44343 0.44772 0.41762 1.13269 0.85906 0.96629 0.95065 0.90624 1.33451 1.06587 0.27792 0.51913 0.38717 1.13269 0.85906 0.96621 0.95079 0.91357 1.33082 1.06234 0.27468 0.51687 0.39283 1.13290 0.85884 0.98548 1.01819 1.15204 0.91854 1.17988 0.46798 0.32495 0.45490 1.13282 0.85898 0.97256 1.02306 1.18120 0.93550 1.15558 0.49880 0.35193 0.46143 1.13290 0.85884 0.98556 1.01818 1.17424 0.90153 1.17461 0.47953 0.31659 0.45090 1.13282 0.85898 0.97243 1.02333 1.17101 0.95106 1.15048 0.49516 0.35924 0.45785 1.13275 0.85885 0.98884 0.93022 1.30482 1.00131 0.98195 0.42859 0.32059 0.28499 1.13278 0.85880 0.99285 0.92943 1.20469 1.05250 1.02510 0.36093 0.34136 0.30092 1.15911 0.83115 0.81006 0.72856 0.94390 1.14115 1.00249 0.02666 0.36349 0.13784 1.15965 0.83050 0.89235 0.64115 0.99293 0.96433 0.95611 0.17396 0.21964 0.14500 1.17428 0.81418 0.73344 0.65066 0.91302 0.88934 0.85082 0.18824 0.09478 0.12538 1.17428 0.81418 0.73333 0.65314 0.94399 0.87014 0.83928 0.22235 0.07091 0.11644 1.17443 0.81407 0.77111 0.31071 0.84145 0.83891 0.88141 -0.10232 0.01816 -0.05889 1.17444 0.81418 0.74881 0.61408 0.81024 0.92027 0.84973 0.11527 0.10844 0.13952 1.17444 0.81418 0.74862 0.61478 0.79822 0.91310 0.86904 0.11435 0.09697 0.15227 1.17422 0.81411 0.74058 0.56070 0.89625 0.87637 0.89541 0.09279 0.24080 0.20564 1.17429 0.81411 0.74409 0.54369 0.92056 0.84912 0.87475 0.07716 0.19821 0.15745 1.17451 0.81383 0.77987 0.32296 0.90252 0.80228 0.78092 0.04266 0.08913 0.05689 1.17439 0.81398 0.75555 0.57508 0.93048 0.81977 0.85939 0.09751 0.17952 0.15857 1.17425 0.81406 0.75500 0.36656 0.78984 0.90839 0.91574 -0.05308 0.09802 0.01003 1.17431 0.81415 0.73965 0.83272 0.92770 1.01191 0.75078 0.18850 0.21724 0.09591 1.17431 0.81415 0.73951 0.83346 0.90857 1.01516 0.76665 0.18019 0.21926 0.10263 0.51261 0.25530 0.50685 0.19357 0.51230 0.25288 0.50673 0.19159 0.50856 0.24992 0.50889 0.22767 0.50855 0.24872 0.50895 0.22664 0.51051 0.22837 0.51648 0.24690 0.50496 0.20424 0.48901 0.15573 0.50005 0.21905 0.49891 0.20788 0.48891 0.15547 0.50008 0.21917 0.49894 0.20802 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 42 S S F O O O O O O O O N N 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 1.066065 1.066118 -0.159371 -0.399544 -0.399867 -0.493704 -0.571852 -0.492874 -0.572362 -0.232912 -0.199364 -0.144406 0.024384 -0.434144 -0.438048 0.510949 -0.294969 -0.295963 -0.496880 -0.353423 0.234424 -0.364260 0.221198 -0.752864 -0.753892 0.232088 0.299579 0.234823 0.301678 0.241516 0.263439 0.242726 0.264411 0.261124 0.236621 0.290803 0.355257 0.280894 0.293205 0.355623 0.280741 0.293033 0.00000 3.96890896e+00 -5.31985689e-03 2.72081360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.0880 -0.0135 0.6916 10.1116 -212.0871 -172.2341 -164.4590 0.6394 -3.8299 13.9740 -29.1603 10.6926 18.4677 0.6394 -3.8299 13.9740 379.9573 -31.7959 -3.5375 -116.6365 38.7792 -18.9821 -88.2263 -16.0868 11.5897 69.5256 -15825.6516 -3635.9936 -1103.9291 -381.0056 -37.6882 -304.7224 638.3800 54.9082 456.4779 -2971.0413 -2661.8079 -750.1861 640.4588 60.4756 -114.7698 0 -2072.6597851 7.852E-9 8.051E-5 -21.6800002,7.9496947,13.7303056,0.4753726,-2.8474605,10.3893637 C01 [X(C12H17F1N2O8S2)] 3.968909 -0.0053199 0.2720814 @ -0.000079683 0.000206447 0.000357297 -0.000058346 -0.000207003 -0.000327570 0.000025789 -0.000035280 0.000045400 0.000067657 -0.000012117 -0.000017529 0.000040454 -0.000020765 0.000049798 -0.000046594 0.000037348 -0.000013259 0.000021759 -0.000285736 -0.000160188 -0.000050591 -0.000017169 -0.000003850 -0.000005880 0.000212272 0.000128938 0.000015597 0.000060097 -0.000050928 0.000069453 -0.000042952 0.000062091 -0.000131493 -0.000023630 0.000014558 -0.000167977 -0.000030405 0.000005457 -0.000047529 -0.000032132 0.000034551 -0.000042207 0.000052214 -0.000022807 0.000058345 -0.000007257 -0.000036820 -0.000002578 0.000001163 0.000090812 -0.000008454 0.000052056 -0.000081674 0.000084454 -0.000039926 0.000061690 0.000103462 0.000042727 -0.000019163 -0.000068045 0.000057092 -0.000053509 -0.000064085 -0.000007575 -0.000008253 0.000122727 0.000001618 0.000007508 0.000045761 -0.000013223 -0.000232354 0.000082498 0.000008721 0.000215188 0.000002396 0.000003510 0.000063588 0.000020842 0.000035261 0.000014648 -0.000025894 -0.000003747 -0.000082457 0.000003141 -0.000019246 0.000012176 0.000034391 -0.000021217 -0.000061231 -0.000025439 -0.000023723 -0.000009628 0.000030384 0.000019387 0.000039260 -0.000013635 0.000008595 -0.000010737 0.000007523 0.000016867 -0.000023853 0.000000321 -0.000017852 0.000014479 0.000009594 0.000005885 0.000008774 -0.000011825 0.000001848 0.000014229 -0.000002356 0.000049738 0.000026702 0.000023085 -0.000009955 0.000027562 -0.000040968 0.000009809 -0.000014401 0.000006600 -0.000024343 -0.000036556 0.000017346 0.000012600 -0.000027940 383.26540319999987 AuxInfo=1/0/N:24,25,20,22,14,15,17,18,19,16,21,23,3,12,13,10,11,6,7,8,9,4,5,1,2/E:(1,2)(5,6)(7,8)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:42SSFOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;;;s10s11;s12;s12;s12;s4s14;s5s15;s16;s16;s3s19;s20;s13s21s22;s1;s2;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000266512 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H17FN2O8S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 383.26540319999987 0 1 AuxInfo=1/0/N:24,25,20,22,14,15,17,18,19,16,21,23,3,12,13,10,11,6,7,8,9,4,5,1,2/E:(1,2)(5,6)(7,8)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:42SSFOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;;;s10s11;s12;s12;s12;s4s14;s5s15;s16;s16;s3s19;s20;s13s21s22;s1;s2;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18075.inp" -scrdir="/scratch/" chk=000266512-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 000266512 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 32 32 19 16 16 16 16 16 16 16 16 14 14 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 31.9720718 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 1 0 0 0 0 0 0 0 0 2 2 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 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 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| 0.000432 0.000107 0.074917 0.026471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.481702e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2679.9732220375 300 692 300 104 104 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 42 42 42 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 0 383.26540319999987 AuxInfo=1/0/N:24,25,20,22,14,15,17,18,19,16,21,23,3,12,13,10,11,6,7,8,9,4,5,1,2/E:(1,2)(5,6)(7,8)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:42SSFOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;;;s10s11;s12;s12;s12;s4s14;s5s15;s16;s16;s3s19;s20;s13s21s22;s1;s2;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.605795 0.000000 9.290997 8.234269 0.000000 1.880534 4.762004 7.612217 0.000000 4.777633 1.880013 6.739295 4.417136 0.000000 1.614543 6.179770 10.334199 2.843135 6.272375 0.000000 1.627282 3.712530 9.320415 2.870022 3.869613 2.777782 0.000000 6.177459 1.614284 8.599316 6.259369 2.845173 7.756360 5.297763 0.000000 3.706953 1.627020 8.367630 3.841576 2.864228 5.296103 3.374816 2.778563 0.000000 10.349415 10.776654 4.277038 8.712098 9.053787 10.842647 10.491615 11.581971 10.857938 0.000000 10.852926 10.500263 2.683857 9.124934 8.854862 11.615302 10.963298 11.032337 10.616695 2.284276 0.000000 4.579361 4.571730 4.828100 3.141150 3.139806 5.694406 4.524592 5.696376 4.503154 6.403775 6.504741 0.000000 9.953505 9.973625 2.984758 8.262467 8.283548 10.617900 10.070899 10.667540 10.067134 1.300514 1.292350 5.740156 0.000000 3.604796 4.586279 6.166673 2.499574 3.312095 4.553298 3.452559 5.968692 4.501147 7.057519 7.550982 1.477448 6.622586 0.000000 4.592710 3.599436 5.075554 3.307073 2.500095 5.967744 4.521198 4.557709 3.431772 7.480412 7.195832 1.477352 6.641805 2.520178 0.000000 5.825753 5.816349 3.700328 4.248238 4.241461 6.781199 5.839380 6.782198 5.817809 5.044964 5.135189 1.392382 4.347907 2.504009 2.503704 0.000000 2.816005 5.336771 7.004839 1.485121 4.479862 3.423588 3.333486 6.832189 4.804589 7.555257 8.217632 2.533452 7.236229 1.542248 3.353891 3.403665 0.000000 5.347201 2.813975 5.432656 4.476258 1.485385 6.837800 4.829286 3.430576 3.318494 8.172481 7.717178 2.533928 7.271089 3.358961 1.542516 3.399784 4.511329 0.000000 6.963170 6.265999 2.367729 5.343273 4.725640 8.027881 6.967324 6.940066 6.330950 4.824474 4.290562 2.460994 3.826410 3.817801 2.913577 1.431769 4.716423 3.541864 0.000000 6.290208 6.966289 4.198275 4.749733 5.349348 6.952085 6.366956 8.039372 6.959187 4.133265 4.834260 2.473184 3.774861 2.928471 3.828079 1.438753 3.563307 4.723648 2.447754 0.000000 8.209236 7.632538 1.395277 6.530636 6.042531 9.159991 8.255465 8.235216 7.724763 3.687616 2.894737 3.735827 2.549332 4.961605 4.307870 2.461441 5.772815 4.869655 1.397388 2.804597 0.000000 7.653503 8.209874 3.723169 6.061673 6.534946 8.244712 7.760063 9.169661 8.242093 2.737816 3.649217 3.744571 2.476975 4.322013 4.966524 2.467534 4.888044 5.776582 2.809879 1.395733 2.422726 0.000000 8.553558 8.543789 2.462129 6.878952 6.872850 9.297077 8.644914 9.297617 8.619145 2.360980 2.377662 4.278887 1.462579 5.207921 5.202079 2.886524 5.885987 5.878935 2.464579 2.460369 1.419870 1.419456 0.000000 1.892040 4.496870 9.767922 2.763813 5.236106 2.918289 2.911121 5.836858 3.111578 11.399320 11.601824 5.412558 10.849549 4.868242 4.928342 6.689270 4.161495 5.632232 7.571296 7.416911 8.872247 8.743556 9.437128 0.000000 4.485565 1.892242 9.489047 5.212475 2.764072 5.830586 3.100099 2.918240 2.911267 11.495770 11.524252 5.398618 10.852262 4.913781 4.858860 6.673385 5.614466 4.160350 7.388200 7.567532 8.720713 8.869259 9.426313 4.810445 0.000000 4.366377 5.356094 6.239157 3.428892 3.901839 5.083099 4.057120 6.689142 5.475254 6.570068 7.309936 2.118370 6.284791 1.104208 3.394642 2.639326 2.173593 4.027693 4.011972 2.591803 4.952681 3.903837 4.951414 5.824044 5.449119 0.000000 3.223614 3.684166 6.831312 2.647681 2.543689 4.379189 2.648423 5.130253 3.774721 8.014787 8.404513 2.104317 7.531634 1.102701 2.605753 3.327919 2.166565 3.035149 4.487003 3.922468 5.723794 5.296506 6.103077 4.459226 3.826061 1.768217 0.000000 5.360612 4.363694 4.462804 3.895417 3.429947 6.685287 5.493712 5.091594 4.038165 7.260268 6.720848 2.118190 6.312291 3.393296 1.104647 2.640141 4.019669 2.173564 2.581103 4.019553 3.888073 4.952970 4.940513 5.462082 5.817304 4.218611 3.659246 0.000000 3.689805 3.217587 6.074794 2.536289 2.651016 5.129970 3.791658 4.380116 2.626522 8.316723 8.143069 2.104919 7.542290 2.604743 1.102677 3.329652 3.028326 2.167197 3.910140 4.500753 5.283866 5.731245 6.098660 3.840635 4.448122 3.658743 2.502413 1.768165 0.000000 2.786892 5.913156 7.899562 2.137034 5.116618 2.934735 3.244947 7.472351 5.449069 7.999663 8.906106 3.468345 7.837038 2.197569 4.366404 4.249439 1.109033 5.378703 5.633404 4.133034 6.608307 5.401844 6.552018 4.451993 5.850674 2.414977 2.621042 5.101681 4.015054 0.000000 3.665998 6.170032 6.574027 2.052408 5.237243 4.075421 4.398368 7.590170 5.542813 6.893548 7.597840 2.716018 6.611738 2.208327 3.637876 3.197874 1.104667 4.988830 4.438250 3.167019 5.332450 4.346941 5.334780 4.788099 6.630473 2.677502 3.088421 4.033491 3.447329 1.795496 0.000000 5.918391 2.785154 5.708229 5.107760 2.136822 7.474048 5.467481 2.944022 3.229474 8.883927 8.184992 3.468968 7.885954 4.369295 2.197576 4.247911 5.374602 1.108882 4.116251 5.641385 5.385126 6.611976 6.544731 5.863443 4.452376 5.108316 4.019271 2.416055 2.618981 6.287773 5.803527 0.000000 6.184209 3.665549 4.837649 5.237890 2.052541 7.599038 5.573023 4.083807 4.384801 7.570549 7.058994 2.718783 6.654124 3.648103 2.209076 3.193168 4.994127 1.104668 3.142558 4.443694 4.326842 5.335841 5.327843 6.649933 4.791021 4.048483 3.459245 2.675852 3.089844 5.813377 5.397201 1.795318 0.000000 7.062569 5.763293 2.514846 5.518833 4.369858 8.279868 7.016595 6.243695 5.856068 5.771638 4.912185 2.751140 4.673648 4.213361 2.615104 2.216751 5.153545 3.000168 1.091821 3.461507 2.125427 3.899688 3.424126 7.436189 7.088696 4.596760 4.678536 2.068999 3.642944 6.146278 4.991037 3.327465 2.653942 0.000000 5.772433 7.042625 5.290110 4.382724 5.502548 6.244837 5.871474 8.267250 6.988686 4.733921 5.766113 2.741054 4.617000 2.606939 4.203930 2.206845 3.011398 5.140251 3.451332 1.092091 3.895992 2.140227 3.432062 7.101592 7.407329 2.052764 3.631218 4.588573 4.673329 3.335442 2.678437 6.134379 4.977736 4.394060 0.000000 8.194805 9.106887 4.604126 6.668508 7.426611 8.605002 8.333537 10.130149 9.129268 2.341562 3.922276 4.640592 2.635192 4.977187 5.947522 3.464422 5.389804 6.775169 3.903015 2.171471 3.404038 1.093457 2.151206 9.409127 9.629180 4.405094 5.973237 5.986248 6.643564 5.723019 4.800473 7.651677 6.332957 4.992257 2.474680 0.000000 2.421329 3.544506 9.218164 2.936418 4.438912 3.784556 2.956375 4.802080 2.056481 11.207527 11.226581 5.007801 10.555135 4.676491 4.275890 6.323507 4.293394 4.801789 7.070486 7.227765 8.418356 8.550486 9.120215 1.101239 4.153995 5.695336 4.163232 4.800599 3.190103 4.772657 4.955319 4.911444 5.864208 6.803655 7.048950 9.312219 0.000000 2.430838 4.974195 10.837359 3.736637 5.937080 3.089261 3.228082 6.242539 3.687307 12.424349 12.673978 6.411428 11.902223 5.758360 5.931211 7.714279 5.052402 6.499517 8.623772 8.406775 9.935829 9.751050 10.485706 1.099006 5.001537 6.649186 5.248074 6.506567 4.851384 5.174094 5.734369 6.696023 7.519313 8.477995 8.029200 10.384917 1.837205 0.000000 2.428629 5.307185 9.662714 2.743091 5.890229 3.112716 3.770594 6.599130 3.823583 11.214953 11.414176 5.554974 10.678939 5.129645 5.117190 6.712439 4.199114 6.050219 7.551691 7.387710 8.782863 8.645952 9.313609 1.097781 5.812964 6.104720 4.944584 5.472450 4.045309 4.557825 4.586606 6.259172 7.056469 7.453659 7.096931 9.287071 1.842269 1.828903 0.000000 3.531213 2.420763 9.419961 4.411662 2.937503 4.794865 2.042809 3.783897 2.952809 11.094623 11.307337 4.988735 10.540162 4.255989 4.662133 6.302853 4.779491 4.289157 7.194553 7.062743 8.523256 8.411448 9.105163 4.152698 1.101388 4.782104 3.170606 5.682568 4.147595 4.894752 5.840592 4.769057 4.955578 7.033926 6.771895 9.101602 3.692163 4.358736 5.153574 0.000000 4.955158 2.430962 10.451526 5.908871 3.736623 6.230572 3.663377 3.087470 3.231256 12.568814 12.555212 6.397080 11.906800 5.914918 5.748622 7.698607 6.478127 5.051214 8.378728 8.619915 9.728328 9.932433 10.474491 4.993003 1.098994 6.491764 4.835277 6.642341 5.235622 6.678849 7.496193 5.174482 5.737336 8.017612 8.448838 10.698501 4.350151 4.971572 6.046449 1.836849 0.000000 5.299746 2.429074 9.368695 5.871420 2.743196 6.594584 3.818435 3.114949 3.770022 11.321131 11.345704 5.544361 10.689622 5.106610 5.124108 6.698781 6.037332 4.201456 7.361767 7.548967 8.627106 8.782684 9.307256 5.815858 1.097774 5.463618 4.034325 6.102145 4.937354 6.251049 7.042374 4.562650 4.593593 7.083594 7.424873 9.525917 5.158877 6.056099 6.787807 1.843111 1.829011 0.000000 C12H17FN2O8S2 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 0 383.26540319999987 AuxInfo=1/0/N:24,25,20,22,14,15,17,18,19,16,21,23,3,12,13,10,11,6,7,8,9,4,5,1,2/E:(1,2)(5,6)(7,8)(16,17)(18,19,20,21)(22,23)(24,25)/CRV:3.3,4.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:42SSFOOO1O1O1O1O1O1NNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;;;s10s11;s12;s12;s12;s4s14;s5s15;s16;s16;s3s19;s20;s13s21s22;s1;s2;s14;s14;s15;s15;s17;s17;s18;s18;s19;s20;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2995889 0.0849882 0.0709117 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= 18528 NPrTT= 93239 LenC2= 14587 LenP2D= 43780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.12D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 278 278 278 278 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2071.46859709293 -2071.80745449028 -0.338857397348 -2070.68554486942 1.121909620863 -2070.56013423617 0.125410633244 -2072.34194777436 -1.781813538189 -2071.36289074743 0.979057026927 -2072.26642866171 -0.903537914275 -2072.35649833149 -0.090069669784 -2072.65307183029 -0.296573498793 -2072.65113295319 0.001938877102 -2072.64256002029 0.008572932892 -2072.65871202678 -0.016152006483 -2072.65950554749 -0.000793520716 -2072.65952732526 -0.000021777772 -2072.65972345286 -0.000196127592 -2072.65972407829 -0.000000625436 -2072.65971344846 0.000010629832 -2072.65972837134 -0.000014922876 -2072.65972902787 -0.000000656531 -2072.65972909607 -0.000000068201 -2072.65972910032 -0.000000004255 -2072.65972910059 -0.000000000268 -2072.65972910077 -0.000000000174 -2072.65972910088 -0.000000000113 -2072.65972910 24 2.064959856536e+03 -1.024228916510e+04 3.424696357425e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292726 IEndB= 292726 NGot= 939524096 MDV= 939338311 LenX= 939338311 LenY= 939247870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 1.41D+03 3.03D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 8.71D+02 7.69D+00. 126 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 3.11D+00 2.15D-01. 126 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 2.40D-03 8.47D-03. 106 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 5.87D-07 7.26D-05. 24 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 4.89D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.45D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 637 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.423 -4.411 221.040 -1.692 18.984 159.772 769.549 0.733 540.099 3.519 67.223 381.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6002.600S Sat Mar 3 23:32:39 2018 -88.34081 -88.34033 -24.29309 -18.83252 -18.83196 -18.81113 -18.81069 -18.81047 -18.80985 -18.78348 -18.78191 -14.19951 -14.06508 -10.02510 -9.99472 -9.98862 -9.98798 -9.97881 -9.97824 -9.97457 -9.96703 -9.96636 -9.94389 -9.93902 -9.93718 -7.93161 -7.93114 -5.95132 -5.95085 -5.95028 -5.94981 -5.94861 -5.94814 -1.12655 -1.09213 -1.02628 -1.02529 -0.95035 -0.94805 -0.93548 -0.92409 -0.92284 -0.90845 -0.81912 -0.76138 -0.75717 -0.74745 -0.73237 -0.71080 -0.69603 -0.65038 -0.63492 -0.62168 -0.59815 -0.58936 -0.58030 -0.55092 -0.52350 -0.51021 -0.49350 -0.48821 -0.48220 -0.47748 -0.47573 -0.46864 -0.46836 -0.45821 -0.45468 -0.45394 -0.44655 -0.43617 -0.43194 -0.42941 -0.42657 -0.42208 -0.42064 -0.41053 -0.40866 -0.40537 -0.40234 -0.39917 -0.38078 -0.37233 -0.36434 -0.36042 -0.35472 -0.34293 -0.33315 -0.30579 -0.29824 -0.29595 -0.29432 -0.28968 -0.28876 -0.28710 -0.28200 -0.27997 -0.26896 -0.26651 -0.25412 -0.24991 -0.24203 -0.22075 -0.20772 -0.15042 -0.14899 -0.12299 -0.09229 -0.09060 -0.06821 -0.04010 -0.03663 -0.03559 -0.01880 -0.01190 0.01482 0.03041 0.03730 0.05426 0.06352 0.06959 0.08424 0.08571 0.08699 0.08916 0.09362 0.09687 0.09924 0.10476 0.10749 0.12476 0.12832 0.13467 0.13883 0.14108 0.14304 0.14894 0.15873 0.17050 0.17550 0.17801 0.18542 0.19064 0.19785 0.20605 0.21291 0.21543 0.21779 0.22354 0.23409 0.24131 0.24773 0.25046 0.25450 0.25636 0.27747 0.28110 0.28999 0.30046 0.30761 0.31087 0.31781 0.32109 0.33248 0.33291 0.34806 0.35058 0.35608 0.36392 0.37357 0.37889 0.38691 0.40010 0.40713 0.41162 0.42091 0.42622 0.43244 0.44030 0.45522 0.46084 0.47714 0.48269 0.49179 0.51696 0.52239 0.53124 0.53671 0.54731 0.56093 0.56513 0.57240 0.59086 0.59577 0.60664 0.61371 0.61952 0.62793 0.63131 0.64310 0.65612 0.66864 0.68524 0.68582 0.69939 0.70532 0.70680 0.71547 0.74362 0.74542 0.76545 0.76978 0.77036 0.78674 0.79261 0.81014 0.82839 0.83640 0.84108 0.85568 0.85985 0.86398 0.88371 0.89202 0.89377 0.89486 0.90931 0.91712 0.94283 0.96628 0.97017 0.98268 0.99432 1.00201 1.01856 1.02108 1.03262 1.03594 1.05183 1.05788 1.06821 1.07110 1.07921 1.11133 1.13055 1.14244 1.15030 1.17612 1.20205 1.21602 1.25849 1.28096 1.29328 1.31990 1.34432 1.37180 1.38006 1.39420 1.41922 1.44748 1.51133 1.53592 1.57237 1.63956 1.64321 1.75691 1.94585 4.99672 5.00547 5.02282 5.03009 5.08850 5.09697 7.16789 7.18082 22.22874 22.44421 22.45413 22.49883 22.50015 22.50915 22.55816 22.57146 22.60097 22.62142 22.68563 22.74372 31.35550 31.52157 41.35879 41.36479 41.37028 41.37202 41.45114 41.45289 41.46597 41.57251 52.98029 191.38173 191.39642 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 42 S S F O O O O O O O O N N 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 1.066349 1.066154 -0.159372 -0.399502 -0.399861 -0.493717 -0.571904 -0.492834 -0.572399 -0.232909 -0.199380 -0.144344 0.024365 -0.434019 -0.438131 0.511059 -0.295426 -0.296100 -0.496890 -0.353450 0.234404 -0.364292 0.221260 -0.752968 -0.753920 0.232058 0.299564 0.234804 0.301751 0.241574 0.263545 0.242764 0.264427 0.261130 0.236619 0.290804 0.355285 0.280889 0.293216 0.355618 0.280740 0.293037 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S F O O O O O O O O N N C C C C C C C C C C C C 1.066349 1.066154 -0.159372 -0.399502 -0.399861 -0.493717 -0.571904 -0.492834 -0.572399 -0.232909 -0.199380 -0.144344 0.024365 0.097604 0.098425 0.511059 0.209694 0.211091 -0.235759 -0.116830 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