Gaussian 09 GINC-KIMIK2025 CBGUSER 000216728 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.26029999999986 0 1 AuxInfo=1/0/N:20,18,19,13,14,11,16,17,12,6,7,4,5,8,9,15,10,3,2,1/E:(2,3)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40SNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s1s9;s9;s10;s11;s12s13;s1;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24084.inp" -scrdir="/scratch/" chk=000216728.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 000216728 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 10 15 4 5 8 6 7 31 6 21 22 7 23 24 25 26 27 28 9 29 30 10 11 12 13 32 14 33 14 34 35 16 17 18 36 19 37 20 38 20 39 40 1.7646 1.7646 1.4998 1.5005 1.5006 1.4959 1.496 1.0264 1.5425 1.1119 1.1106 1.542 1.1124 1.1113 1.112 1.1111 1.1112 1.1131 1.512 1.1124 1.1155 1.4009 1.4066 1.3982 1.396 1.0884 1.397 1.0919 1.3996 1.0895 1.0879 1.3945 1.3987 1.3991 1.0959 1.3981 1.0898 1.3987 1.0882 1.3997 1.0884 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 6 6 7 2 2 2 6 6 21 2 2 2 7 7 23 3 3 3 4 4 25 3 3 3 5 5 27 2 2 2 9 9 29 8 8 10 1 1 9 9 9 13 10 10 14 11 11 14 12 12 13 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 5 8 8 7 31 31 6 21 22 21 22 22 7 23 24 23 24 24 4 25 26 25 26 26 5 27 28 27 28 28 9 29 30 29 30 30 10 11 11 9 12 12 13 32 32 14 33 33 14 34 34 13 35 35 16 17 17 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 105.7669 110.1086 111.3231 111.0331 110.5778 109.2001 109.1992 109.1128 112.8489 108.2773 109.4725 109.3408 107.7268 109.1628 108.1515 112.8401 109.1603 109.6115 107.8415 109.6644 113.0004 107.7848 109.3612 109.4361 107.5148 109.7956 107.7886 113.0893 109.3903 109.2343 107.4577 107.51 113.2994 110.3651 110.4914 110.1951 104.9915 122.373 119.2534 118.3737 121.4267 117.083 121.339 120.5731 119.7857 119.641 119.6687 120.3839 119.9474 120.3352 119.8337 119.8311 119.7035 120.1114 120.185 122.7462 115.7472 121.4873 118.9978 120.8283 120.1632 118.9834 121.0211 119.9951 120.2728 119.6874 120.0398 120.2129 119.7938 119.9925 120.043 120.0395 119.9175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 15 15 10 10 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 31 31 31 6 6 6 31 31 31 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 29 29 30 30 8 8 11 11 8 8 10 10 1 1 9 9 9 9 32 32 10 10 33 33 11 11 34 34 1 1 17 17 1 1 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 39 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 15 15 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 12 16 17 6 21 22 6 21 22 7 23 24 7 23 24 9 29 30 9 29 30 4 25 26 4 25 26 5 27 28 5 27 28 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 10 11 10 11 10 11 1 12 1 12 13 32 13 32 14 33 14 33 14 34 14 34 13 35 13 35 12 35 12 35 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 -97.8729 86.5424 26.7958 -154.782 60.318 -61.6105 179.2376 -176.0947 61.9768 -57.1751 -60.1382 -178.797 61.9974 176.1058 57.4471 -61.7585 92.2381 -30.1422 -147.5475 -144.7024 92.9173 -24.488 58.8818 -63.4044 177.9419 179.0603 56.7742 -61.8796 -58.7501 -177.8316 63.5299 -178.9291 61.9894 -56.6492 -59.1382 65.2906 -177.1762 64.808 -170.7632 -53.23 -177.3931 -52.9643 64.5689 58.7991 176.892 -65.7437 176.8263 -65.0807 52.2836 -65.2607 52.8322 170.1966 87.6683 -92.3064 -148.2293 31.796 -32.6537 147.3716 5.6034 -178.9997 -174.4217 0.9752 179.2076 -0.6531 -0.7681 179.3712 175.0719 -4.8493 -0.5169 179.5619 0.1108 -179.8531 179.9717 0.0078 -0.1646 179.9501 179.7569 -0.1283 0.364 -179.7508 -179.6721 0.2131 178.6643 -0.1506 0.3308 -178.4841 -178.3055 1.9156 0.1384 -179.6405 -0.4485 179.501 178.3745 -1.6761 -0.4931 179.8365 179.2881 -0.3823 0.0998 -179.988 -179.8496 0.0627 0.3777 -179.5346 -179.9525 0.1351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 240 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 40 40 40 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= 13530 NPrTT= 67640 LenC2= 12340 LenP2D= 39253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.32D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00369 0.00512 0.00623 0.00711 0.00773 0.00962 0.01178 0.01333 0.01789 0.01952 0.02028 0.02068 0.02094 0.02098 0.02101 0.02102 0.02106 0.02107 0.02113 0.02115 0.02118 0.02123 0.02130 0.02162 0.02364 0.02576 0.03354 0.04194 0.04260 0.04676 0.04841 0.05352 0.05564 0.05691 0.06094 0.06139 0.06420 0.07069 0.08549 0.08577 0.08718 0.08788 0.08859 0.09205 0.09836 0.11847 0.12569 0.13547 0.15185 0.15752 0.15790 0.15964 0.15991 0.15999 0.15999 0.16007 0.16012 0.16044 0.16165 0.18213 0.19858 0.21084 0.21877 0.21987 0.22086 0.22521 0.23259 0.23711 0.24494 0.24713 0.25653 0.26154 0.27132 0.27924 0.28904 0.30079 0.30499 0.30946 0.31712 0.32033 0.32303 0.32346 0.32358 0.32393 0.32431 0.32469 0.32490 0.32524 0.32577 0.32829 0.33202 0.34586 0.34807 0.34875 0.34966 0.35000 0.35013 0.35055 0.35087 0.35150 0.38503 0.41483 0.41753 0.42020 0.43241 0.43873 0.45094 0.45408 0.45881 0.45977 0.46016 0.46148 0.48118 0.55299 RFO step: Lambda=-7.18912184D-08. 1 2 3 0.00180996 0.00000142 0.00000000 0.00000077 0.00000003 0.00000003 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 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.51654 3.50576 2.80923 2.81441 2.82098 2.79329 2.79577 1.94196 2.90906 2.11560 2.08765 2.90825 2.08924 2.11325 2.11549 2.08900 2.08866 2.11268 2.87778 2.11409 2.08620 2.68852 2.68393 2.67172 2.66808 2.07345 2.66953 2.06888 2.67048 2.07049 2.07023 2.67149 2.67188 2.67088 2.07624 2.67477 2.06965 2.67586 2.07209 2.67220 2.07101 2.07096 1.77361 1.94154 1.96522 1.94573 1.94741 1.97043 1.96936 1.92883 1.93700 1.89829 1.89737 1.91160 1.89028 1.92588 1.88910 1.94483 1.91386 1.89525 1.89459 1.90619 1.96749 1.90731 1.88815 1.90732 1.88658 1.90361 1.90645 1.96675 1.90809 1.88844 1.88981 1.96312 1.93564 1.86606 1.90615 1.91047 1.88018 2.13887 2.08820 2.05608 2.11714 2.05542 2.10834 2.12377 2.06993 2.08948 2.10198 2.07916 2.10202 2.08897 2.09514 2.09906 2.08679 2.09290 2.10334 2.10665 2.06450 2.11101 2.07901 2.07958 2.12430 2.08413 2.09460 2.10442 2.10403 2.08457 2.09452 2.09794 2.08707 2.09811 2.09004 2.09789 2.09525 -1.88987 1.32391 0.95661 -2.23318 0.98538 -1.12098 3.08442 -3.09918 1.07764 -1.00014 -0.98982 -3.08411 1.11710 3.08399 0.98970 -1.09227 1.27805 -0.86234 -2.90757 -2.80877 1.33402 -0.71121 1.03988 -1.05950 3.12553 -3.00366 1.18015 -0.91800 -1.04451 -3.12904 1.05297 2.99846 0.91393 -1.18724 -0.99376 1.15363 -3.07940 1.13608 -2.99972 -0.94956 -3.08481 -0.93742 1.11273 1.00171 3.08522 -1.14335 3.08101 -1.11866 0.93595 -1.13461 0.94890 3.00352 1.44911 -1.68331 -2.67718 0.47360 -0.62260 2.52817 0.10329 -3.11266 -3.04732 0.01991 3.10582 -0.03910 -0.02702 3.11124 3.07440 -0.06025 0.00461 -3.13005 0.00939 -3.13787 -3.12884 0.00708 -0.02281 3.13698 3.11176 -0.01163 0.01588 3.13916 -3.12003 0.00325 3.10824 -0.00755 0.01614 -3.09965 -3.09338 0.05554 -0.00011 -3.13438 -0.01831 3.13564 3.09679 -0.03244 -0.01396 3.13935 3.12027 -0.00961 0.00451 -3.13546 3.13367 -0.00629 0.01180 -3.13142 -3.14158 -0.00161 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 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0.00001 0.00001 0.00001 0.00015 0.00002 -0.00005 0.00001 0.00012 0.00011 0.00011 0.00007 -0.00006 0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00009 -0.00001 -0.00005 -0.00004 0.00000 0.00003 0.00006 0.00005 -0.00005 -0.00003 -0.00006 0.00004 0.00009 0.00005 -0.00012 -0.00002 -0.00005 0.00006 -0.00010 0.00010 -0.00011 0.00004 0.00001 0.00012 -0.00015 0.00002 0.00004 0.00003 -0.00006 0.00002 0.00000 -0.00002 0.00006 0.00000 -0.00005 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00010 0.00018 -0.00008 0.00005 -0.00009 0.00004 0.00005 -0.00006 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00057 0.00045 -0.00051 -0.00044 -0.00010 -0.00007 -0.00007 -0.00011 -0.00008 -0.00008 0.00005 0.00004 -0.00001 0.00009 0.00008 0.00003 -0.00025 -0.00008 -0.00010 -0.00025 -0.00008 -0.00010 -0.00021 -0.00020 -0.00020 0.00013 0.00014 0.00014 0.00012 0.00019 0.00015 -0.00023 -0.00016 -0.00019 0.00021 0.00026 0.00015 0.00016 0.00022 0.00011 0.00014 0.00020 0.00008 -0.00006 0.00000 -0.00014 0.00003 0.00009 -0.00005 -0.00002 0.00004 -0.00010 0.00029 0.00072 0.00012 0.00055 0.00010 0.00052 0.00023 0.00036 -0.00019 -0.00006 -0.00022 -0.00026 0.00018 0.00015 0.00005 -0.00001 -0.00007 -0.00014 -0.00016 -0.00010 -0.00013 -0.00006 0.00009 -0.00011 0.00016 -0.00004 0.00002 0.00022 -0.00005 0.00015 0.00001 -0.00011 -0.00007 -0.00019 0.00002 -0.00002 0.00009 0.00005 -0.00004 -0.00001 0.00008 0.00011 0.00000 -0.00003 0.00004 0.00000 0.00013 0.00005 0.00010 0.00002 -0.00011 -0.00003 -0.00008 0.00001 0.00002 -0.00007 -0.00001 0.00001 0.00003 -0.00007 -0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00005 0.00001 0.00000 0.00006 0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00010 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00007 -0.00001 -0.00006 -0.00006 0.00007 0.00005 0.00009 0.00007 -0.00003 0.00001 0.00000 -0.00006 0.00000 0.00010 0.00005 0.00000 -0.00004 -0.00007 -0.00005 0.00000 0.00007 0.00001 0.00003 -0.00006 -0.00006 0.00008 0.00005 0.00002 -0.00006 -0.00003 -0.00007 0.00016 -0.00013 0.00012 -0.00011 0.00000 -0.00004 0.00012 -0.00012 -0.00001 0.00011 -0.00007 -0.00005 0.00003 -0.00001 -0.00002 0.00005 0.00000 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00015 0.00015 0.00000 0.00001 -0.00010 0.00010 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00105 0.00104 0.00084 0.00073 -0.00009 -0.00013 -0.00011 -0.00023 -0.00027 -0.00025 0.00022 0.00018 0.00020 0.00036 0.00032 0.00034 -0.00067 -0.00054 -0.00049 -0.00078 -0.00065 -0.00061 -0.00008 -0.00017 -0.00014 0.00015 0.00006 0.00009 0.00019 0.00018 0.00022 -0.00002 -0.00003 0.00001 0.00000 0.00010 0.00002 0.00002 0.00012 0.00004 -0.00002 0.00009 0.00000 -0.00025 -0.00017 -0.00031 -0.00014 -0.00007 -0.00020 -0.00027 -0.00020 -0.00033 0.00128 0.00151 0.00114 0.00137 0.00103 0.00126 0.00034 0.00035 0.00011 0.00012 -0.00021 -0.00015 0.00000 0.00007 -0.00014 -0.00014 -0.00016 -0.00016 -0.00010 -0.00006 -0.00016 -0.00012 0.00007 -0.00002 0.00007 -0.00002 0.00006 0.00015 0.00002 0.00011 -0.00010 -0.00027 0.00001 -0.00016 0.00012 0.00004 0.00001 -0.00007 -0.00003 -0.00004 0.00014 0.00013 0.00000 -0.00004 0.00008 0.00004 0.00004 0.00003 0.00005 0.00004 -0.00002 -0.00001 0.00002 0.00003 3.51656 3.50568 2.80921 2.81443 2.82101 2.79323 2.79572 1.94194 2.90907 2.11561 2.08764 2.90827 2.08925 2.11325 2.11551 2.08899 2.08866 2.11270 2.87783 2.11410 2.08620 2.68858 2.68393 2.67175 2.66809 2.07345 2.66954 2.06889 2.67048 2.07049 2.07024 2.67149 2.67190 2.67090 2.07633 2.67479 2.06965 2.67587 2.07210 2.67222 2.07102 2.07097 1.77368 1.94153 1.96516 1.94567 1.94749 1.97048 1.96945 1.92890 1.93697 1.89830 1.89737 1.91154 1.89027 1.92598 1.88915 1.94484 1.91383 1.89518 1.89453 1.90619 1.96756 1.90732 1.88819 1.90727 1.88651 1.90368 1.90650 1.96677 1.90803 1.88841 1.88975 1.96328 1.93551 1.86618 1.90603 1.91048 1.88014 2.13900 2.08808 2.05608 2.11725 2.05535 2.10829 2.12380 2.06992 2.08946 2.10202 2.07917 2.10198 2.08896 2.09514 2.09907 2.08678 2.09291 2.10335 2.10650 2.06465 2.11101 2.07902 2.07948 2.12439 2.08414 2.09457 2.10445 2.10403 2.08457 2.09452 2.09793 2.08710 2.09809 2.09004 2.09790 2.09524 -1.88881 1.32495 0.95745 -2.23244 0.98529 -1.12111 3.08431 -3.09941 1.07737 -1.00039 -0.98960 -3.08394 1.11730 3.08436 0.99002 -1.09193 1.27738 -0.86288 -2.90806 -2.80955 1.33337 -0.71182 1.03980 -1.05966 3.12539 -3.00350 1.18021 -0.91792 -1.04432 -3.12885 1.05319 2.99844 0.91390 -1.18724 -0.99376 1.15373 -3.07938 1.13610 -2.99960 -0.94953 -3.08483 -0.93734 1.11273 1.00146 3.08505 -1.14366 3.08087 -1.11873 0.93575 -1.13488 0.94871 3.00319 1.45039 -1.68180 -2.67604 0.47496 -0.62157 2.52943 0.10363 -3.11231 -3.04721 0.02004 3.10561 -0.03924 -0.02702 3.11131 3.07426 -0.06039 0.00445 -3.13021 0.00929 -3.13793 -3.12900 0.00696 -0.02274 3.13697 3.11182 -0.01166 0.01594 3.13931 -3.12001 0.00335 3.10815 -0.00782 0.01615 -3.09982 -3.09326 0.05558 -0.00010 -3.13445 -0.01834 3.13559 3.09693 -0.03232 -0.01396 3.13931 3.12035 -0.00957 0.00455 -3.13543 3.13372 -0.00626 0.01178 -3.13143 -3.14156 -0.00158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.007538 0.001810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.460297e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 10 15 4 5 8 6 7 31 6 21 22 7 23 24 25 26 27 28 9 29 30 10 11 12 13 32 14 33 14 34 35 16 17 18 36 19 37 20 38 20 39 40 1.8609 1.8552 1.4866 1.4893 1.4928 1.4781 1.4795 1.0276 1.5394 1.1195 1.1047 1.539 1.1056 1.1183 1.1195 1.1055 1.1053 1.118 1.5229 1.1187 1.104 1.4227 1.4203 1.4138 1.4119 1.0972 1.4127 1.0948 1.4132 1.0957 1.0955 1.4137 1.4139 1.4134 1.0987 1.4154 1.0952 1.416 1.0965 1.4141 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 5 6 6 7 2 2 2 6 6 21 2 2 2 7 7 23 3 3 3 4 4 25 3 3 3 5 5 27 2 2 2 9 9 29 8 8 10 1 1 9 9 9 13 10 10 14 11 11 14 12 12 13 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 5 8 8 7 31 31 6 21 22 21 22 22 7 23 24 23 24 24 4 25 26 25 26 26 5 27 28 27 28 28 9 29 30 29 30 30 10 11 11 9 12 12 13 32 32 14 33 33 14 34 34 13 35 35 16 17 17 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 101.6206 111.2423 112.5989 111.4823 111.5787 112.8974 112.8359 110.5138 110.9817 108.7642 108.7111 109.5265 108.3048 110.3447 108.2373 111.4308 109.6564 108.5901 108.5517 109.2169 112.729 109.2807 108.1832 109.2815 108.0928 109.0685 109.2316 112.6864 109.3256 108.1994 108.2784 112.4785 110.9037 106.9176 109.2142 109.462 107.7264 122.5484 119.6448 117.8048 121.303 117.7668 120.7988 121.6833 118.598 119.7185 120.4343 119.1274 120.4371 119.6893 120.0428 120.267 119.5645 119.9145 120.5127 120.702 118.2871 120.9522 119.1185 119.1511 121.7133 119.4121 120.012 120.5745 120.5521 119.4373 120.0069 120.2029 119.5806 120.2131 119.7505 120.2001 120.0493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 15 15 10 10 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 31 31 31 6 6 6 31 31 31 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 29 29 30 30 8 8 11 11 8 8 10 10 1 1 9 9 9 9 32 32 10 10 33 33 11 11 34 34 1 1 17 17 1 1 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 15 15 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 12 16 17 6 21 22 6 21 22 7 23 24 7 23 24 9 29 30 9 29 30 4 25 26 4 25 26 5 27 28 5 27 28 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 10 11 10 11 10 11 1 12 1 12 13 32 13 32 14 33 14 33 14 34 14 34 13 35 13 35 12 35 12 35 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 -108.2813 75.8543 54.8099 -127.9515 56.4581 -64.2276 176.7244 -177.57 61.7443 -57.3038 -56.7124 -176.7066 64.005 176.6999 56.7056 -62.5827 73.2269 -49.4085 -166.5916 -160.9309 76.4338 -40.7494 59.5809 -60.7047 179.0799 -172.0968 67.6176 -52.5978 -59.8458 -179.2806 60.331 171.7992 52.3643 -68.0241 -56.9381 66.0981 -176.4366 65.0925 -171.8712 -54.406 -176.7466 -53.7104 63.7549 57.3935 176.77 -65.5092 176.529 -64.0946 53.6263 -65.0083 54.3681 172.089 83.0277 -96.4464 -153.3909 27.135 -35.6723 144.8536 5.9182 -178.3423 -174.5986 1.141 177.9506 -2.2401 -1.5482 178.2611 176.1504 -3.4523 0.2641 -179.3386 0.5378 -179.787 -179.2694 0.4059 -1.3069 179.736 178.2905 -0.6666 0.9099 179.8606 -178.7646 0.1861 178.0891 -0.4326 0.9247 -177.597 -177.2375 3.1821 -0.0062 -179.5866 -1.0492 179.6588 177.4331 -1.8589 -0.7997 179.8715 178.7782 -0.5506 0.2582 -179.6486 179.5462 -0.3607 0.6759 -179.4171 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.26029999999986 AuxInfo=1/0/N:20,18,19,13,14,11,16,17,12,6,7,4,5,8,9,15,10,3,2,1/E:(2,3)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40SNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s1s9;s9;s10;s11;s12s13;s1;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.683212 0.000000 6.192050 2.894950 0.000000 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4.889679 4.234205 4.113466 4.342296 4.217809 4.071699 3.902157 3.310488 4.960395 3.996236 5.445431 5.026448 1.413693 0.000000 2.815457 5.458421 7.209256 6.482308 5.987196 6.772737 6.295062 5.591882 5.171563 4.009246 6.295412 4.287458 6.482867 5.595995 1.413898 2.460428 0.000000 4.159368 4.556658 5.319354 5.097004 5.075110 4.808643 4.778063 5.384060 5.218981 4.626456 6.148930 5.099360 6.514058 6.035388 2.437360 1.413367 2.828817 0.000000 4.140273 6.209295 7.494719 7.069939 6.673521 7.071886 6.669545 6.605679 6.227578 5.155940 7.272696 5.342798 7.411369 6.529427 2.442979 2.836166 1.415429 2.447826 0.000000 4.675352 5.838764 6.663352 6.481346 6.290023 6.219682 6.013249 6.522525 6.249406 5.409662 7.210745 5.687738 7.424543 6.720974 2.821211 2.457093 2.452916 1.416002 1.414067 0.000000 5.703634 2.157570 2.741258 1.119528 2.765562 2.174590 3.333554 2.772189 3.600895 4.838501 3.703414 5.850912 4.950702 5.899294 6.075104 5.300822 7.477593 6.200356 8.133260 7.580805 0.000000 4.905136 2.118236 3.416302 1.104739 3.404721 2.174184 3.878903 2.696509 2.759705 3.760098 2.749373 4.516232 3.714462 4.496093 5.021991 4.200402 6.377453 5.055861 6.967872 6.404981 1.802963 0.000000 3.851544 2.114470 3.417268 3.400434 1.105578 3.878514 2.176103 2.665468 3.951873 4.398871 5.143861 5.791276 6.378302 6.651339 4.284175 3.980194 5.473498 5.011127 6.252021 6.061475 3.772070 4.216557 0.000000 5.190085 2.164648 2.735892 2.770514 1.118284 3.331573 2.171708 2.767236 4.244886 5.172527 5.051650 6.519803 6.424759 7.058095 5.722408 5.199988 7.027450 6.180738 7.770008 7.407155 2.609901 3.780352 1.805431 0.000000 5.483284 2.770620 2.171825 2.167608 3.328991 1.119468 2.755851 4.132846 4.514095 5.033801 4.977213 5.857800 5.806080 6.199687 4.848429 3.561629 6.021909 3.824764 6.173169 5.227408 3.088912 2.450094 4.117415 4.038425 0.000000 6.785038 3.436534 2.118027 2.171556 3.883121 1.105451 3.398726 4.641451 5.161108 6.048075 5.259659 6.860733 6.171600 6.911821 6.461287 5.266649 7.714970 5.617845 7.950615 7.019534 2.459462 2.526196 4.918243 4.128163 1.801075 0.000000 6.066945 3.437266 2.118410 3.884893 2.171617 3.397894 1.105273 4.628378 5.889801 6.466978 6.829541 7.762030 8.065891 8.477158 5.902797 5.088634 6.981698 5.571323 7.325059 6.700456 4.133038 4.919750 2.531028 2.456929 3.765992 4.222093 0.000000 4.933457 2.763492 2.171301 3.320701 2.166352 2.751950 1.117983 4.115863 5.024067 5.336608 6.027423 6.504917 7.082454 7.288327 4.385242 3.395431 5.441971 3.781958 5.676969 4.963643 4.033158 4.109946 2.451167 3.085434 2.589034 3.764304 1.801837 0.000000 4.243518 2.161419 4.515853 2.678940 2.876477 4.139989 4.270062 1.118728 2.166102 3.446219 2.654263 4.607640 4.052795 4.855525 5.332392 5.156033 6.701331 6.433040 7.723281 7.612013 2.500547 2.941468 3.240201 2.733163 4.680142 4.774808 4.971346 4.796362 0.000000 2.769846 2.099124 4.761951 3.392480 2.526940 4.579905 3.981827 1.103971 2.158270 2.747445 3.381257 4.130902 4.582936 4.884289 4.014329 4.141169 5.294576 5.500373 6.409749 6.500279 3.681803 3.733664 2.255834 2.857001 4.811045 5.490791 4.618738 4.203541 1.795098 0.000000 7.078717 3.857583 1.027639 3.379633 3.377732 2.103092 2.103548 5.288016 6.240849 6.960323 6.796478 8.031583 7.886316 8.445622 6.619055 5.431162 7.751764 5.619930 7.871254 6.911927 3.647244 4.236767 4.238122 3.640187 2.560542 2.411642 2.409789 2.561922 5.541347 5.748034 0.000000 5.037424 3.507040 5.658709 3.234473 4.771949 4.684438 5.847583 2.722993 2.170925 3.426766 1.097222 3.906627 2.175607 3.436222 5.925792 5.688828 7.230170 6.845065 8.172823 8.006676 3.170992 2.630532 5.291589 4.816212 5.048877 4.953306 6.761010 6.196441 2.401951 3.672836 6.595069 0.000000 2.898058 5.375563 7.912784 6.052841 6.554195 6.984624 7.415894 4.750487 3.449914 2.168942 3.904117 1.094806 3.438169 2.182009 3.339129 4.111062 3.788394 5.074266 4.832927 5.389076 6.819327 5.452309 6.359852 7.300150 6.511129 7.681757 8.351665 6.992783 5.562259 4.837964 8.715446 5.001093 0.000000 5.778443 5.462338 7.627208 5.187944 6.891490 6.398802 7.835951 4.722088 3.460834 3.921827 2.177801 3.437821 1.095654 2.181348 6.478565 6.422348 7.513394 7.413834 8.385188 8.339804 5.402475 4.237679 7.293712 7.150498 6.425080 6.555654 8.849989 7.928630 4.734361 5.518904 8.474257 2.504370 4.349311 0.000000 4.988374 6.180303 8.573885 6.329129 7.594757 7.373620 8.476228 5.475410 3.953356 3.443714 3.439807 2.177002 2.183859 1.095518 5.465465 5.778023 6.108131 6.648719 6.952469 7.193819 6.894099 5.421110 7.714606 8.144751 7.047984 7.760109 9.508623 8.252051 5.929951 5.961143 9.384055 4.346795 2.513647 2.521630 0.000000 2.965026 2.415318 3.959627 3.138474 3.216281 3.341566 3.407744 3.208011 3.223833 3.033357 4.246442 3.935385 4.933644 4.797852 2.172293 1.098697 3.446353 2.199392 3.934110 3.462025 4.203361 3.176765 3.299208 4.266838 2.694296 4.295339 4.384098 2.775505 4.237218 3.460969 4.605880 4.837953 4.334513 5.876869 5.670014 0.000000 2.923145 6.125512 8.087787 7.241062 6.635147 7.675171 7.101593 6.029589 5.543101 4.265879 6.668008 4.425877 6.779703 5.783299 2.178915 3.449402 1.095210 3.923928 2.186312 3.448207 8.177130 7.120059 6.010781 7.614251 6.991526 8.634590 7.741398 6.313394 7.103154 5.603689 8.684272 7.647585 3.756245 7.815621 6.223023 4.342839 0.000000 5.022289 4.641263 4.836694 4.903204 5.110624 4.311412 4.538076 5.690394 5.631419 5.268839 6.433323 5.766723 6.847038 6.534919 3.430237 2.173306 3.925318 1.096505 3.442108 2.181825 5.995523 4.897891 5.244513 6.175171 3.245272 5.000470 5.333635 3.556634 6.655018 5.948941 4.981073 7.002410 5.870934 7.660363 7.154176 2.530085 5.020422 0.000000 4.991053 7.290126 8.541259 8.165796 7.713597 8.146910 7.687793 7.640440 7.223255 6.075421 8.253339 6.139912 8.306301 7.324168 3.435078 3.932089 2.176237 3.443282 1.095931 2.181821 9.228165 8.050335 7.235677 8.805756 7.228970 9.013862 8.287647 6.673454 8.758345 7.389954 8.878224 9.186715 5.490428 9.265285 7.643043 5.029926 2.513557 4.350994 0.000000 5.771166 6.724594 7.213268 7.246600 7.118115 6.800204 6.656245 7.513386 7.257980 6.457011 8.157609 6.669513 8.328824 7.627617 3.917113 3.449236 3.445579 2.183404 2.180042 1.095905 8.351111 7.172285 6.941775 8.231602 5.752848 7.515309 7.287598 5.571341 8.584507 7.530102 7.321949 8.924271 6.345810 9.193883 8.032008 4.370165 4.354359 2.515641 2.514327 0.000000 0.3321833 0.2845069 0.1873828 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= 245 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 67640 LenC2= 12219 LenP2D= 38646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.97D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 245 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1165.86289148376 -1165.95236149419 -0.089470010431 -1166.17013436531 -0.217772871120 -1166.16980345804 0.000330907268 -1166.19171177274 -0.021908314699 -1166.19263462246 -0.000922849726 -1166.19269185048 -0.000057228017 -1166.19270188342 -0.000010032936 -1166.19291459044 -0.000212707022 -1166.19291491414 -0.000000323697 -1166.19291498379 -0.000000069657 -1166.19291531711 -0.000000333319 -1166.19291532886 -0.000000011750 -1166.19291532931 -0.000000000449 -1166.19291532937 -0.000000000061 -1166.19291532937 -0.000000000003 -1166.19291533 16 1.161824457780e+03 -6.101415395696e+03 2.088212927639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02499825e-02 2.18085028e-01 -7.06459887e-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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001459271 0.001375942 0.046702334 0.008514941 0.016616206 0.011203713 -0.010372416 -0.006121089 0.001814360 -0.002176841 -0.011600977 -0.005900810 0.000835600 -0.010683773 -0.004387210 0.004117952 0.009250881 -0.000524956 0.006617921 0.005140100 0.003563105 0.000496652 -0.003800956 0.005036586 0.000559653 0.015668480 0.004468886 -0.006958640 0.001186185 -0.010367754 0.000601938 0.003380462 -0.001317933 -0.006596958 -0.006769029 -0.002188235 -0.007614707 0.004782604 -0.008082819 -0.007900329 -0.004075358 -0.004773448 0.003299064 -0.003982782 -0.005223403 -0.002458796 0.006788636 -0.013365536 0.003787585 -0.007674493 0.005636156 0.001020486 0.001360539 -0.006458200 0.003785189 -0.006866026 0.004633125 0.008211495 -0.007042175 -0.005902731 0.001867443 0.001408569 0.003473565 0.003171085 -0.000474496 0.000711822 -0.000190169 0.002642237 -0.003559170 -0.000206678 0.003805820 -0.000677567 -0.001879912 -0.003175308 0.000968584 -0.001148507 -0.001481316 0.001886262 -0.002858121 -0.000002263 -0.000373579 -0.002360661 0.000300723 -0.000188139 0.001183695 0.002060340 -0.004462811 0.001417454 -0.001735062 -0.008748244 0.005392114 0.002308205 -0.002335622 0.000769585 0.005431496 0.000342429 0.000971690 -0.001340009 0.001936271 -0.003049883 0.002141455 -0.002520470 -0.004286721 -0.002401393 -0.001561971 0.000640331 -0.000198757 0.002333105 -0.002260640 -0.000146681 0.003407989 0.001388842 0.001453655 -0.005027988 0.001556950 -0.004235465 0.002391014 0.003571587 -0.003295127 -0.002560707 0.046702334 0.006599826 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1166.20791663951 -1166.20796350472 -0.000046865202 -1166.20796347688 0.000000027832 -1166.20827109185 -0.000307614966 -1166.20827120930 -0.000000117452 -1166.20827138872 -0.000000179422 -1166.20827157009 -0.000000181365 -1166.20827158452 -0.000000014431 -1166.20827158495 -0.000000000433 -1166.20827158506 -0.000000000105 -1166.20827158506 0.000000000000 -1166.20827159 11 1.161054777037e+03 -6.029200324873e+03 2.052605959984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 V V V V V V V V V V V V V V V -88.079827 -13.991630 -13.978983 -9.935721 -9.930687 -9.921911 -9.920592 -9.918444 -9.916250 -9.913813 -9.913750 -9.911132 -9.910628 -9.909967 -9.909570 -9.905729 -9.905410 -9.903857 -9.903553 -9.896139 -7.681081 -5.704569 -5.699522 -5.689857 -0.852061 -0.808475 -0.785514 -0.774396 -0.715985 -0.697667 -0.686710 -0.675418 -0.670879 -0.638995 -0.619518 -0.577444 -0.572939 -0.547389 -0.540930 -0.529669 -0.512347 -0.491782 -0.465673 -0.457111 -0.447309 -0.425530 -0.410272 -0.408643 -0.403136 -0.399053 -0.396531 -0.393278 -0.388721 -0.373357 -0.371522 -0.368740 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57.395189 57.383282 57.383890 80.073755 80.072052 495.372363 1.161054777037D+03 PT7041.900S 2017-11-22T01:49:13.000+01:00 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 S N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.259238 -0.114190 -0.281272 -0.319587 -0.330450 -0.431334 -0.451716 -0.548732 0.561231 -0.453511 -0.404524 -0.201198 -0.245917 -0.239957 -0.217018 -0.127948 -0.294311 -0.276778 -0.215768 -0.254324 0.199259 0.208504 0.222704 0.203489 0.191853 0.207315 0.207747 0.224411 0.207699 0.233422 0.262672 0.246325 0.261823 0.231724 0.236868 0.298661 0.250270 0.232691 0.230589 0.230041 0.00000 -9.92191 -9.92059 -9.91844 -9.91625 -9.91381 -9.91375 -9.91113 -9.91063 -9.90997 -9.90957 -9.90573 -9.90541 -9.90386 -9.90355 -9.89614 -7.68108 -5.70457 -5.69952 -5.68986 -0.85206 -0.80848 -0.78551 -0.77440 -0.71598 -0.69767 -0.68671 -0.67542 -0.67088 -0.63900 -0.61952 -0.57744 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|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 0.74104 1.22735 0.97805 1.00702 1.07176 0.87768 1.80002 1.80001 1.79551 0.21062 0.21033 0.21179 0.72118 0.72382 0.65674 0.58616 0.60363 0.57630 1.15944 0.83084 0.83268 0.76123 0.89162 1.20133 0.90283 0.07107 0.39835 0.05678 1.15936 0.83106 0.83346 0.74845 0.92294 1.20334 0.91782 0.11480 0.46332 0.09743 1.17433 0.81417 0.73326 0.61102 0.91822 0.90460 0.81090 0.11630 0.17548 0.05758 1.17434 0.81419 0.73438 0.60667 0.80823 0.92737 0.89416 0.03195 0.18651 0.13979 1.17433 0.81421 0.73066 0.64064 0.81182 0.92153 0.89618 0.06900 0.21179 0.16131 1.17433 0.81421 0.73054 0.64236 0.91261 0.90897 0.80926 0.16700 0.20118 0.07212 1.17430 0.81410 0.72712 0.70592 0.82981 0.91732 0.89867 0.05859 0.22295 0.15953 1.17442 0.81386 0.75792 0.40473 0.87430 0.88864 0.81015 -0.07246 -0.20024 0.08011 1.17446 0.81381 0.74224 0.62808 0.85432 0.89513 0.80384 0.17629 0.12893 0.16716 1.17440 0.81403 0.75386 0.54245 0.87508 0.92138 0.81414 0.07679 0.22317 0.19833 1.17442 0.81402 0.75778 0.51833 0.86179 0.92759 0.81540 -0.01413 0.19420 0.12378 1.17442 0.81414 0.75524 0.52885 0.88198 0.90339 0.81885 0.13475 0.01916 0.21575 1.17442 0.81414 0.75587 0.53238 0.88614 0.90378 0.81391 0.15922 0.03159 0.16403 1.17448 0.81396 0.74508 0.60433 0.81466 0.87973 0.85903 0.19146 0.02375 0.06928 1.17441 0.81396 0.75822 0.53820 0.78776 0.96626 0.85381 0.09656 0.18291 0.01127 1.17441 0.81409 0.75479 0.53583 0.82371 0.89619 0.88683 0.19235 -0.01070 0.22533 1.17442 0.81412 0.75597 0.52016 0.81269 0.90830 0.88020 0.21099 -0.02528 0.18620 1.17443 0.81418 0.75695 0.51233 0.80637 0.92900 0.86551 0.15076 0.15316 0.05172 1.17442 0.81419 0.75578 0.52588 0.81416 0.91649 0.87115 0.20331 0.05692 0.10809 0.50936 0.30141 0.51602 0.25707 0.51502 0.27127 0.51043 0.29603 0.51107 0.30349 0.51535 0.27282 0.51543 0.27424 0.51096 0.28956 0.51171 0.29180 0.51167 0.26043 0.50698 0.22442 0.51615 0.24053 0.51371 0.23450 0.51578 0.25503 0.51531 0.25302 0.50297 0.19275 0.51429 0.23491 0.51597 0.25994 0.51581 0.25719 0.51593 0.25771 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 S N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.200998 -0.106173 -0.291975 -0.315859 -0.317584 -0.431467 -0.432569 -0.508307 0.468571 -0.384268 -0.393630 -0.173178 -0.246508 -0.235485 -0.175772 -0.183352 -0.292825 -0.237782 -0.214399 -0.240397 0.189230 0.226912 0.213711 0.193545 0.185438 0.211828 0.210334 0.199483 0.196489 0.227902 0.268595 0.243317 0.251787 0.229192 0.231666 0.304287 0.250798 0.224087 0.227005 0.226355 0.00000 1.57564557e-01 1.49895542e-01 -7.91823957e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4005 0.3810 -2.0126 2.0871 -116.1331 -119.3136 -125.1286 -1.9094 -0.2863 -1.2141 4.0587 0.8781 -4.9368 -1.9094 -0.2863 -1.2141 -20.6643 -55.5766 -76.4524 -18.9152 -0.0135 -56.2679 10.8636 8.1581 -7.9767 15.5179 -3151.4102 -3722.1024 -1195.3411 61.4520 234.1970 -204.1781 300.1991 176.2815 308.9026 -1228.3430 -730.9866 -812.7883 102.8922 63.0940 3.4276 0 -1166.2082716 7.878E-9 1.365E-5 3.0175105,0.6528669,-3.6703775,-1.4196003,-0.2128882,-0.9026592 C01 [X(C17H20N2S1)] 0.1575646 0.1498955 -0.791824 @ 0.000019329 -0.000018501 -0.000027278 0.000006003 0.000020820 0.000000679 -0.000020075 -0.000035838 -0.000008376 -0.000010038 0.000005191 0.000014037 -0.000005338 -0.000025448 0.000000666 0.000034563 0.000016550 0.000012477 0.000007649 0.000036955 -0.000031209 0.000014400 -0.000008547 -0.000011763 -0.000020272 0.000006174 0.000015036 0.000007923 -0.000019437 0.000018030 0.000015378 0.000007543 0.000012687 0.000005759 0.000006151 -0.000003481 -0.000012432 -0.000001942 -0.000006446 -0.000011331 -0.000001777 0.000001227 -0.000048751 0.000020487 0.000059472 0.000017588 -0.000017269 -0.000026872 0.000014355 -0.000009802 -0.000020293 0.000000362 0.000010757 -0.000002719 0.000001599 -0.000004886 0.000001279 0.000005805 -0.000011151 -0.000010339 -0.000003275 0.000004838 0.000004678 0.000003287 0.000000425 0.000000153 0.000003739 -0.000001222 -0.000002483 0.000007261 0.000000494 0.000000056 -0.000004787 -0.000004934 -0.000013711 -0.000006604 -0.000001467 0.000002599 0.000001289 -0.000003683 0.000002710 -0.000001144 0.000002097 0.000004996 -0.000001423 -0.000004946 0.000000592 -0.000004328 0.000005773 0.000003404 -0.000012642 0.000011066 -0.000000188 0.000000783 0.000002106 0.000001147 -0.000001451 -0.000005756 -0.000001702 -0.000003177 0.000002100 0.000006174 -0.000000524 -0.000004317 0.000002769 -0.000003814 0.000023747 0.000019990 0.000000386 -0.000000022 0.000001841 -0.000000663 0.000003704 -0.000007459 0.000003158 -0.000003632 -0.000006114 0.000001455 -0.000002400 -0.000006268 264.26029999999986 AuxInfo=1/0/N:20,18,19,13,14,11,16,17,12,6,7,4,5,8,9,15,10,3,2,1/E:(2,3)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40SNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s1s9;s9;s10;s11;s12s13;s1;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000216728 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H20N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.26029999999986 0 1 AuxInfo=1/0/N:20,18,19,13,14,11,16,17,12,6,7,4,5,8,9,15,10,3,2,1/E:(2,3)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40SNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s1s9;s9;s10;s11;s12s13;s1;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25036.inp" -scrdir="/scratch/" chk=000216728-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 000216728 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 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| 0.000260 0.000057 0.092611 0.027252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.688594e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1649.3313636299 248 572 248 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 264.26029999999986 AuxInfo=1/0/N:20,18,19,13,14,11,16,17,12,6,7,4,5,8,9,15,10,3,2,1/E:(2,3)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40SNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s1s9;s9;s10;s11;s12s13;s1;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716771 0.000000 6.251066 2.872793 0.000000 4.956755 1.486578 2.460205 0.000000 4.387807 1.489323 2.458647 2.456078 0.000000 5.814944 2.486680 1.478148 1.539406 2.894208 0.000000 5.334576 2.486015 1.479460 2.894169 1.538978 2.445870 0.000000 3.226822 1.492798 4.275531 2.478691 2.464732 3.834971 3.824174 0.000000 2.870191 2.507168 5.278210 3.122810 3.801800 4.470508 4.963562 1.522857 0.000000 1.860872 3.333677 6.064803 4.157430 4.513796 5.269771 5.549371 2.583500 1.422705 0.000000 4.171158 3.409824 5.860112 3.442441 4.785367 4.840075 5.865567 2.544774 1.420272 2.434410 0.000000 2.813018 4.583190 7.183153 5.157144 5.858125 6.209139 6.795253 3.877616 2.466327 1.413813 2.809533 0.000000 4.683411 4.640040 7.008212 4.598060 6.070789 5.845213 7.055046 3.856314 2.473259 2.826233 1.411885 2.441835 0.000000 4.144254 5.121372 7.598365 5.340634 6.525470 6.458446 7.459977 4.379948 2.857862 2.453131 2.442718 1.412653 1.413155 0.000000 1.855168 4.060646 5.984450 5.098543 4.695790 5.501193 5.124589 4.217041 3.874102 2.880149 5.053490 3.482331 5.425604 4.761289 0.000000 2.849258 3.452423 4.889680 4.234205 4.113466 4.342296 4.217809 4.071700 3.902157 3.310487 4.960395 3.996235 5.445431 5.026447 1.413692 0.000000 2.815456 5.458421 7.209256 6.482308 5.987196 6.772736 6.295061 5.591882 5.171563 4.009245 6.295411 4.287458 6.482867 5.595994 1.413897 2.460427 0.000000 4.159368 4.556658 5.319354 5.097003 5.075110 4.808642 4.778062 5.384060 5.218981 4.626456 6.148929 5.099360 6.514057 6.035388 2.437360 1.413367 2.828817 0.000000 4.140272 6.209295 7.494719 7.069939 6.673520 7.071886 6.669544 6.605679 6.227578 5.155940 7.272696 5.342798 7.411369 6.529426 2.442978 2.836166 1.415429 2.447825 0.000000 4.675352 5.838764 6.663352 6.481345 6.290024 6.219682 6.013248 6.522526 6.249406 5.409661 7.210745 5.687739 7.424543 6.720974 2.821211 2.457093 2.452916 1.416002 1.414067 0.000000 5.703634 2.157569 2.741259 1.119529 2.765562 2.174590 3.333555 2.772189 3.600895 4.838501 3.703414 5.850911 4.950702 5.899294 6.075104 5.300822 7.477592 6.200356 8.133260 7.580805 0.000000 4.905136 2.118236 3.416302 1.104739 3.404722 2.174184 3.878904 2.696509 2.759705 3.760099 2.749373 4.516232 3.714463 4.496092 5.021991 4.200403 6.377453 5.055861 6.967872 6.404981 1.802963 0.000000 3.851545 2.114470 3.417267 3.400434 1.105578 3.878514 2.176102 2.665469 3.951873 4.398871 5.143861 5.791276 6.378302 6.651338 4.284175 3.980195 5.473498 5.011126 6.252020 6.061475 3.772070 4.216557 0.000000 5.190086 2.164648 2.735893 2.770514 1.118284 3.331573 2.171708 2.767236 4.244887 5.172527 5.051650 6.519802 6.424759 7.058094 5.722409 5.199988 7.027450 6.180738 7.770008 7.407156 2.609901 3.780353 1.805431 0.000000 5.483284 2.770620 2.171826 2.167607 3.328992 1.119468 2.755852 4.132846 4.514095 5.033801 4.977213 5.857800 5.806080 6.199687 4.848430 3.561630 6.021909 3.824765 6.173169 5.227409 3.088912 2.450094 4.117415 4.038425 0.000000 6.785038 3.436534 2.118027 2.171556 3.883122 1.105452 3.398726 4.641451 5.161109 6.048075 5.259660 6.860733 6.171601 6.911821 6.461287 5.266650 7.714970 5.617845 7.950615 7.019534 2.459463 2.526196 4.918243 4.128163 1.801075 0.000000 6.066946 3.437267 2.118409 3.884892 2.171617 3.397894 1.105272 4.628379 5.889801 6.466978 6.829541 7.762029 8.065891 8.477157 5.902797 5.088634 6.981698 5.571322 7.325059 6.700456 4.133038 4.919750 2.531028 2.456930 3.765992 4.222093 0.000000 4.933457 2.763491 2.171301 3.320700 2.166352 2.751949 1.117982 4.115863 5.024067 5.336607 6.027423 6.504917 7.082453 7.288326 4.385242 3.395432 5.441971 3.781958 5.676968 4.963643 4.033158 4.109946 2.451166 3.085434 2.589034 3.764303 1.801837 0.000000 4.243518 2.161418 4.515853 2.678941 2.876477 4.139989 4.270062 1.118727 2.166102 3.446219 2.654263 4.607639 4.052794 4.855525 5.332391 5.156033 6.701330 6.433040 7.723280 7.612012 2.500547 2.941468 3.240202 2.733163 4.680142 4.774808 4.971346 4.796361 0.000000 2.769847 2.099124 4.761950 3.392479 2.526939 4.579905 3.981827 1.103971 2.158270 2.747446 3.381257 4.130902 4.582936 4.884289 4.014329 4.141169 5.294576 5.500373 6.409749 6.500279 3.681802 3.733664 2.255834 2.857001 4.811045 5.490791 4.618738 4.203540 1.795098 0.000000 7.078717 3.857584 1.027639 3.379634 3.377733 2.103092 2.103549 5.288017 6.240849 6.960324 6.796479 8.031583 7.886316 8.445622 6.619056 5.431163 7.751764 5.619930 7.871254 6.911927 3.647245 4.236767 4.238122 3.640188 2.560542 2.411642 2.409789 2.561922 5.541348 5.748034 0.000000 5.037424 3.507039 5.658710 3.234473 4.771949 4.684439 5.847584 2.722993 2.170925 3.426766 1.097222 3.906626 2.175607 3.436221 5.925792 5.688828 7.230170 6.845065 8.172823 8.006677 3.170992 2.630531 5.291590 4.816212 5.048877 4.953307 6.761010 6.196441 2.401951 3.672836 6.595070 0.000000 2.898058 5.375563 7.912784 6.052841 6.554195 6.984624 7.415894 4.750487 3.449914 2.168942 3.904117 1.094807 3.438169 2.182009 3.339129 4.111061 3.788394 5.074266 4.832928 5.389076 6.819327 5.452309 6.359852 7.300150 6.511130 7.681757 8.351665 6.992783 5.562259 4.837965 8.715447 5.001094 0.000000 5.778443 5.462337 7.627208 5.187944 6.891489 6.398802 7.835951 4.722087 3.460834 3.921827 2.177801 3.437821 1.095654 2.181349 6.478566 6.422348 7.513394 7.413834 8.385188 8.339804 5.402475 4.237678 7.293712 7.150497 6.425080 6.555654 8.849989 7.928629 4.734360 5.518903 8.474257 2.504369 4.349312 0.000000 4.988373 6.180302 8.573885 6.329128 7.594756 7.373620 8.476228 5.475409 3.953356 3.443713 3.439806 2.177002 2.183859 1.095518 5.465465 5.778023 6.108130 6.648719 6.952469 7.193819 6.894098 5.421109 7.714605 8.144750 7.047983 7.760109 9.508623 8.252050 5.929950 5.961143 9.384055 4.346794 2.513647 2.521630 0.000000 2.965027 2.415318 3.959627 3.138473 3.216282 3.341566 3.407744 3.208012 3.223833 3.033357 4.246442 3.935385 4.933645 4.797852 2.172293 1.098698 3.446352 2.199392 3.934110 3.462025 4.203361 3.176766 3.299209 4.266839 2.694296 4.295339 4.384098 2.775504 4.237218 3.460969 4.605880 4.837953 4.334513 5.876869 5.670014 0.000000 2.923144 6.125512 8.087787 7.241062 6.635147 7.675170 7.101593 6.029589 5.543101 4.265878 6.668007 4.425876 6.779702 5.783298 2.178914 3.449401 1.095210 3.923928 2.186312 3.448207 8.177130 7.120059 6.010781 7.614250 6.991526 8.634590 7.741398 6.313394 7.103153 5.603689 8.684272 7.647584 3.756244 7.815621 6.223022 4.342839 0.000000 5.022289 4.641264 4.836694 4.903205 5.110625 4.311412 4.538076 5.690395 5.631419 5.268839 6.433324 5.766723 6.847039 6.534919 3.430237 2.173306 3.925318 1.096505 3.442108 2.181825 5.995524 4.897892 5.244513 6.175171 3.245273 5.000470 5.333636 3.556634 6.655019 5.948941 4.981073 7.002411 5.870935 7.660364 7.154176 2.530085 5.020422 0.000000 4.991052 7.290126 8.541259 8.165795 7.713597 8.146909 7.687792 7.640440 7.223255 6.075420 8.253339 6.139912 8.306300 7.324168 3.435078 3.932088 2.176236 3.443281 1.095931 2.181820 9.228165 8.050335 7.235677 8.805756 7.228970 9.013862 8.287646 6.673454 8.758344 7.389954 8.878223 9.186715 5.490427 9.265285 7.643043 5.029925 2.513557 4.350994 0.000000 5.771166 6.724594 7.213268 7.246599 7.118115 6.800204 6.656244 7.513386 7.257980 6.457011 8.157609 6.669513 8.328824 7.627617 3.917113 3.449236 3.445579 2.183404 2.180042 1.095905 8.351111 7.172286 6.941774 8.231602 5.752849 7.515309 7.287597 5.571341 8.584507 7.530102 7.321949 8.924271 6.345810 9.193883 8.032008 4.370164 4.354360 2.515641 2.514328 0.000000 C17H20N2S 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 0 264.26029999999986 AuxInfo=1/0/N:20,18,19,13,14,11,16,17,12,6,7,4,5,8,9,15,10,3,2,1/E:(2,3)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40SNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s8;s1s9;s9;s10;s11;s12s13;s1;s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3321833 0.2845069 0.1873828 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= 13530 NPrTT= 67640 LenC2= 12219 LenP2D= 38646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.97D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 245 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1165.90205960589 -1165.98144763732 -0.079388031430 -1166.18866974822 -0.207222110902 -1166.18669507236 0.001974675864 -1166.20390132870 -0.017206256345 -1166.20821170385 -0.004310375144 -1166.20828248862 -0.000070784773 -1166.20829573614 -0.000013247518 -1166.20822676849 0.000068967650 -1166.20822701176 -0.000000243267 -1166.20822723442 -0.000000222669 -1166.20822762365 -0.000000389222 -1166.20822764185 -0.000000018207 -1166.20822764286 -0.000000001009 -1166.20822764295 -0.000000000088 -1166.20822764300 -0.000000000053 -1166.20822764 16 1.161055069863e+03 -6.029200751362e+03 2.052606090226e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409865. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.92D+02 7.14D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 8.72D+01 1.62D+00. 120 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.73D-01 6.02D-02. 120 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.56D-04 8.79D-04. 75 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.47D-08 1.46D-05. 5 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.51D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.29D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 563 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.486 19.283 231.295 -2.058 -3.163 165.215 425.088 45.017 381.465 -13.177 -3.571 321.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4002.600S 2017-11-22T02:10:35.000+01:00 -88.07983 -13.99163 -13.97898 -9.93570 -9.93070 -9.92191 -9.92058 -9.91844 -9.91625 -9.91380 -9.91375 -9.91113 -9.91063 -9.90996 -9.90956 -9.90573 -9.90541 -9.90386 -9.90356 -9.89614 -7.68108 -5.70457 -5.69953 -5.68986 -0.85205 -0.80848 -0.78551 -0.77440 -0.71598 -0.69766 -0.68671 -0.67542 -0.67088 -0.63899 -0.61952 -0.57744 -0.57294 -0.54739 -0.54093 -0.52967 -0.51235 -0.49178 -0.46566 -0.45711 -0.44731 -0.42553 -0.41027 -0.40864 -0.40314 -0.39905 -0.39653 -0.39328 -0.38872 -0.37335 -0.37152 -0.36874 -0.35491 -0.34608 -0.33904 -0.32947 -0.32394 -0.32033 -0.31044 -0.30419 -0.30088 -0.29742 -0.29230 -0.28789 -0.27833 -0.23486 -0.22886 -0.22589 -0.22240 -0.18554 -0.17021 -0.16589 -0.05084 -0.04383 -0.03855 -0.03398 0.02941 0.03381 0.05977 0.08055 0.08953 0.09664 0.10272 0.10786 0.10975 0.12214 0.12577 0.12918 0.12984 0.13312 0.13442 0.13690 0.13951 0.14616 0.15004 0.15558 0.15984 0.16851 0.17472 0.17684 0.18600 0.18972 0.19846 0.20087 0.20801 0.20846 0.21781 0.22047 0.22736 0.23978 0.24165 0.25952 0.26103 0.26838 0.27275 0.27654 0.28017 0.29030 0.30475 0.31014 0.31668 0.32402 0.32683 0.33023 0.33390 0.33740 0.34622 0.35188 0.35571 0.36167 0.36414 0.36560 0.37172 0.37374 0.38086 0.38735 0.39085 0.39809 0.40198 0.41240 0.41607 0.41803 0.42307 0.42571 0.43003 0.44364 0.44684 0.45813 0.46204 0.46327 0.46755 0.47466 0.48968 0.50368 0.50820 0.52431 0.53318 0.53880 0.54284 0.57564 0.59000 0.59535 0.60502 0.61195 0.61635 0.61971 0.62422 0.63334 0.66773 0.67402 0.69583 0.72035 0.73065 0.74003 0.75049 0.76407 0.77947 0.81206 0.83514 0.84268 0.86799 0.88824 0.90423 0.90959 0.91573 0.92332 0.92874 0.94170 0.96080 0.97015 0.98238 1.00189 1.00609 1.01727 1.03013 1.04512 1.05624 1.07711 1.10454 1.11096 1.12233 1.12968 1.14544 1.14895 1.17361 1.18392 1.20711 1.21056 1.22282 1.22943 1.26949 1.28962 1.30092 1.38198 1.42720 1.46277 1.47714 1.48744 1.53177 1.62287 5.17161 5.21422 5.27062 7.55628 22.29462 22.32521 22.50861 22.53449 22.54385 22.56753 22.57286 22.57753 22.61505 22.65060 22.65806 22.66720 22.67910 22.68001 22.68968 22.78377 22.79169 31.49425 31.54459 191.82009 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 S N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.201085 -0.106004 -0.291889 -0.316192 -0.317413 -0.431232 -0.432829 -0.508423 0.468695 -0.384160 -0.393684 -0.173144 -0.246552 -0.235566 -0.176068 -0.183367 -0.292692 -0.237741 -0.214439 -0.240374 0.189277 0.226957 0.213693 0.193486 0.185396 0.211784 0.210381 0.199516 0.196477 0.227937 0.268589 0.243348 0.251743 0.229206 0.231682 0.304304 0.250764 0.224065 0.227025 0.226357 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N N C C C C C C C C C C C C C C C C C 0.201085 -0.106004 -0.023300 0.100042 0.089766 -0.034052 -0.022932 -0.084010 0.468695 -0.384160 -0.150335 0.078599 -0.017346 -0.003883 -0.176068 0.120937 -0.041928 -0.013677 0.012586 -0.014017 0.00000 3.89015639e-01 -1.59853472e-01 -7.05376429e-01 2.32486032e+02 1.92830670e+01 2.31295375e+02 -2.05824635e+00 -3.16284674e+00 1.65215097e+02 -12.6346 -3.4701 -0.0010 -0.0006 0.0019 7.6176 27.5057 29.9749 36.4725 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1839 29.6478 36.1732 57.2171 62.0965 65.6918 130.3255 147.1024 180.4656 214.1026 248.9963 260.3209 274.8947 293.7160 320.0231 377.1139 385.8529 393.9492 406.5807 422.1110 429.7511 460.7836 463.3511 491.8591 529.4763 566.4293 602.9383 610.0971 662.3989 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3.0242 2.2090 4.3597 6.4346 6.1435 6.7910 1.7445 2.3894 3.5054 1.4269 1.6296 2.4631 3.8379 1.4777 1.2476 1.5436 2.4289 2.0979 1.3701 1.4090 1.8723 3.0175 1.6810 1.3307 2.7884 1.3691 4.1610 4.6270 2.1869 1.6964 1.8411 1.9957 1.8476 2.2520 2.3538 2.4605 1.7841 3.1313 1.0579 1.0741 1.1319 1.1315 1.1051 2.2346 1.4520 1.3412 1.4168 1.2468 1.3059 1.2487 1.2777 1.4701 5.0060 7.8401 1.3967 1.5156 2.0904 2.1411 1.3522 1.1223 1.6127 1.1301 1.3686 1.6217 1.1897 1.1202 6.1822 6.2906 5.8018 6.5533 1.0709 1.0714 1.0699 1.0702 1.0680 1.0913 1.0902 1.0893 1.0888 1.0874 1.0947 1.0874 1.0858 1.0903 1.0882 1.0948 1.0939 1.1009 1.1005 1.0753 0.0021 0.0020 0.0034 0.0088 0.0086 0.0121 0.0367 0.0566 0.0869 0.1178 0.1503 0.0871 0.1521 0.1936 0.1827 0.3174 0.3366 0.2238 0.2829 0.3349 0.5471 0.4066 0.3731 0.4060 0.4995 0.4176 0.9338 1.4111 1.5882 1.8061 0.4952 0.6887 1.0954 0.4757 0.5591 0.8829 1.5260 0.6256 0.5407 0.7109 1.1253 1.0250 0.7004 0.7594 1.0384 1.7046 0.9620 0.7703 1.6519 0.8220 2.5182 2.8556 1.4019 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