Gaussian 09 GINC-KIMIK2031 CBGUSER 000173733 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.28319999999974 0 1 AuxInfo=1/0/N:25,24,23,22,21,17,9,11,16,10,20,18,14,8,12,13,15,19,6,7,4,5,2,3,1/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.2,22.2,23.1,24.1/rA:43SO1O1N2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s8;s8;s9;s10;s4s11s12;s1;s5s6s12;s14;s14;s16;s4s5s7;s18;s17s20;s18;s20;s22;s23s24;s8;s9;s9;s10;s10;s11;s11;s16;s17;s21;s6;s6;s22;s23;s7;s7;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19495.inp" -scrdir="/scratch/" chk=000173733.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000173733 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 32 16 16 14 14 14 14 12 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R43 R44 R45 R46 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 2 3 8 14 13 19 15 19 15 36 37 19 40 41 9 10 26 11 27 28 12 29 30 13 31 32 13 15 16 17 18 33 21 34 20 22 21 23 35 24 38 25 39 25 42 43 1.4493 1.4496 1.7713 1.7656 1.3539 1.3462 1.3482 1.344 1.4169 1.0123 1.0131 1.4121 1.0106 1.0106 1.5274 1.5311 1.0983 1.5278 1.0963 1.0981 1.4996 1.0951 1.0968 1.5053 1.0961 1.097 1.3916 1.3864 1.3855 1.382 1.4044 1.0875 1.3952 1.0856 1.4153 1.4042 1.4044 1.4045 1.088 1.3952 1.088 1.3953 1.088 1.3917 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 A78 A79 A80 2 2 2 3 3 8 13 15 15 15 36 19 19 40 1 1 1 9 9 10 8 8 8 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 13 4 4 11 1 1 16 5 5 6 14 14 18 14 14 21 16 16 20 4 4 5 18 18 21 17 17 20 18 18 24 20 20 25 22 22 25 23 23 24 1 1 1 1 1 1 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 8 14 8 14 14 19 19 36 37 37 40 41 41 9 10 26 10 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 13 15 15 11 12 12 16 17 17 6 12 12 18 33 33 21 34 34 20 22 22 5 7 7 21 23 23 20 35 35 24 38 38 25 39 39 25 42 42 24 43 43 120.6824 108.3577 107.2398 107.4014 108.2082 103.6866 115.7993 114.8473 118.6175 116.2175 117.1569 119.4596 119.4476 121.0928 110.7701 110.5304 106.3629 110.5863 108.6513 109.832 110.334 111.0799 109.9334 109.2046 109.6978 106.5116 112.811 108.3839 110.8631 108.5942 107.8439 108.2284 113.1375 109.2865 109.3694 109.6318 107.8567 107.3912 122.9677 121.3326 115.6273 116.2955 122.6508 120.9997 119.2767 119.2671 121.4562 117.0259 124.0926 118.8795 119.9719 120.7551 119.2729 119.3412 121.8049 118.8525 119.2807 121.4495 119.2699 126.9689 116.498 116.5331 119.2707 119.2867 121.4426 120.6794 118.7993 120.5212 120.6797 120.5489 118.7714 120.6707 120.5407 118.7886 120.0587 119.9381 120.0032 120.0342 119.9538 120.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2 2 2 3 3 3 14 14 14 2 2 3 3 8 8 19 19 13 13 19 19 15 15 36 36 37 37 40 40 41 41 1 1 1 10 10 10 26 26 26 1 1 1 9 9 9 26 26 26 8 8 8 27 27 27 28 28 28 8 8 29 29 30 30 9 9 31 31 32 32 10 10 15 15 10 10 13 13 1 1 17 17 1 1 16 16 14 14 33 33 14 14 34 34 16 16 22 22 16 16 20 20 18 18 23 23 18 18 21 21 18 18 38 38 20 20 39 39 22 22 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 13 13 19 19 15 15 19 19 15 15 15 15 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 10 26 9 10 26 9 10 26 16 17 16 17 16 17 11 12 5 7 6 12 4 7 5 12 5 12 4 5 4 5 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 13 15 13 15 13 15 4 12 4 12 4 12 4 11 4 11 5 6 5 6 18 33 18 33 21 34 21 34 20 22 20 22 20 35 20 35 21 23 21 23 24 38 24 38 17 35 17 35 25 39 25 39 25 42 25 42 24 43 24 43 23 43 23 43 67.92 -55.0086 -174.1862 -63.9486 173.1227 53.9451 -178.3642 58.7072 -60.4704 24.4453 -155.4875 156.091 -23.8419 -90.0721 89.995 178.3574 1.0094 -0.2001 179.8562 -179.8612 -0.376 -0.1119 179.8318 -147.5914 32.8954 0.431 -179.0822 -179.9843 0.0659 -0.0646 179.9857 175.3098 54.0573 -63.5749 -61.794 176.9535 59.3213 58.8213 -62.4312 179.9366 168.6277 -71.0874 47.5603 45.5921 165.8771 -75.4752 -74.3168 45.9681 164.6158 48.0012 170.4547 -72.2431 170.3628 -67.1837 50.1186 -73.2543 49.1992 166.5014 -17.512 165.717 -137.6762 45.5528 105.2581 -71.5128 162.7954 -19.8095 40.5345 -142.0704 -76.1014 101.2937 -178.368 4.4058 -1.4269 -178.6531 178.0974 -2.4263 1.1018 -179.4219 -179.9373 0.2018 -0.0059 -179.8668 179.9322 -0.5099 0.0009 179.5587 0.0021 -179.9948 179.8651 -0.1318 0.008 179.9013 -179.563 0.3303 0.0064 179.9962 -179.9966 -0.0068 179.9937 0.0209 -0.0032 -179.976 -0.0116 -179.9031 179.9989 0.1074 0.0149 -179.9899 -179.9955 -0.0004 0.0053 -179.9859 179.9785 -0.0126 -0.013 179.9907 179.9918 -0.0045 0.0029 179.9991 179.994 -0.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 18145 NPrTT= 92384 LenC2= 15295 LenP2D= 47364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.20D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00114 0.00533 0.00682 0.00826 0.01235 0.01446 0.01478 0.01532 0.01537 0.01746 0.01802 0.01984 0.01999 0.02002 0.02082 0.02091 0.02095 0.02096 0.02128 0.02164 0.02169 0.02180 0.02225 0.02232 0.02291 0.02323 0.02384 0.02977 0.03127 0.03784 0.04288 0.04343 0.04569 0.04875 0.05313 0.05682 0.05916 0.06022 0.07505 0.07876 0.08486 0.08702 0.09174 0.09479 0.09851 0.11584 0.12886 0.15157 0.15559 0.15750 0.15949 0.15985 0.15996 0.15999 0.16002 0.16003 0.16008 0.16029 0.16073 0.16581 0.18186 0.19176 0.19794 0.21999 0.22279 0.22676 0.22985 0.23876 0.24106 0.24383 0.24542 0.24841 0.24920 0.25009 0.25012 0.25117 0.25392 0.25673 0.28381 0.28581 0.28973 0.31346 0.32177 0.33853 0.33896 0.34005 0.34071 0.34125 0.34160 0.34556 0.35019 0.35041 0.35044 0.35096 0.35257 0.35270 0.35324 0.38751 0.41393 0.42008 0.42556 0.42858 0.43649 0.44345 0.44905 0.45192 0.45593 0.45676 0.45796 0.45862 0.45885 0.46122 0.46451 0.46567 0.47255 0.48218 0.51817 0.53027 0.54781 0.55302 0.55977 0.95414 RFO step: Lambda=-9.17309337D-07. 1 2 3 0.00175650 0.00000163 0.00000000 0.00000264 0.00000248 0.00000248 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 R43 R44 R45 R46 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 A75 A76 A77 A78 A79 A80 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3.10556 3.09969 3.76995 3.58019 2.59013 2.59348 2.58148 2.58991 2.61063 1.91861 1.92347 2.60315 1.91930 1.91966 2.88467 2.88931 2.08860 2.92648 2.08554 2.09028 2.88044 2.09809 2.10026 2.87208 2.08659 2.09513 2.67186 2.71199 2.62089 2.68682 2.71133 2.07239 2.63855 2.06889 2.74315 2.70983 2.71399 2.70971 2.07123 2.63925 2.07145 2.63947 2.07175 2.70604 2.06977 2.06994 2.11974 1.88643 1.86504 1.87221 1.86978 1.83092 2.02352 2.02922 2.12899 2.05389 2.09301 2.08402 2.07322 2.12575 1.89682 1.88373 1.76712 1.98182 1.95182 1.96743 1.87625 1.93532 1.91827 1.94073 1.91779 1.87585 1.92457 1.91325 1.89588 1.92226 1.94693 1.85959 1.96161 1.92811 1.92799 1.89120 1.89809 1.85318 2.15380 2.10632 2.02304 2.02238 2.14719 2.11361 2.06114 2.05590 2.16523 2.02436 2.13654 2.12228 2.06988 2.09750 2.11529 2.05679 2.09453 2.13121 2.07629 2.12562 2.08127 2.20581 2.03885 2.03850 2.08449 2.07373 2.12488 2.11332 2.09350 2.07632 2.10363 2.07731 2.10224 2.10674 2.07684 2.09961 2.09980 2.09683 2.08656 2.10120 2.09669 2.08530 1.80932 -0.34706 -2.41663 -0.50426 -2.66064 1.55298 -2.48869 1.63812 -0.43145 0.30430 -2.79343 2.60116 -0.49657 -1.69588 1.48957 3.13894 -0.00093 0.03437 -3.11586 3.12955 -0.01287 -0.02746 3.12276 -3.03299 0.10941 -0.02113 3.12128 -3.12549 0.00831 -0.00431 3.12949 3.03631 0.91152 -1.16003 -1.15034 3.00806 0.93650 1.10017 -1.02461 -3.09617 2.89493 -1.26910 0.75643 0.79100 2.91015 -1.34751 -1.45154 0.66761 2.69314 0.87097 2.98559 -1.25240 2.99238 -1.17619 0.86900 -1.21618 0.89844 2.94363 -0.19300 2.95566 -2.30679 0.84187 1.91522 -1.21931 2.81400 -0.32928 0.67836 -2.46492 -1.32886 1.81104 3.11446 -0.02532 -0.03389 3.10952 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1.91924 1.91961 2.88498 2.88883 2.08842 2.92619 2.08536 2.09004 2.88010 2.09773 2.10018 2.87204 2.08651 2.09496 2.67145 2.71177 2.62063 2.68668 2.71117 2.07224 2.63836 2.06873 2.74278 2.70969 2.71375 2.70948 2.07116 2.63908 2.07134 2.63927 2.07165 2.70584 2.06964 2.06979 2.11990 1.88660 1.86525 1.87208 1.86917 1.83115 2.02342 2.02889 2.12886 2.05388 2.09259 2.08407 2.07337 2.12555 1.89651 1.88376 1.76693 1.98128 1.95167 1.96858 1.87607 1.93548 1.91817 1.94063 1.91784 1.87602 1.92459 1.91335 1.89618 1.92218 1.94624 1.85998 1.96153 1.92841 1.92768 1.89132 1.89791 1.85335 2.15383 2.10632 2.02301 2.02238 2.14726 2.11354 2.06174 2.05496 2.16557 2.02439 2.13675 2.12205 2.06964 2.09797 2.11507 2.05656 2.09441 2.13157 2.07630 2.12568 2.08120 2.20595 2.03875 2.03844 2.08466 2.07378 2.12466 2.11327 2.09365 2.07621 2.10368 2.07718 2.10232 2.10680 2.07672 2.09966 2.09978 2.09705 2.08636 2.10112 2.09694 2.08513 1.80663 -0.34893 -2.41970 -0.50717 -2.66273 1.54968 -2.49096 1.63667 -0.43411 0.30382 -2.79349 2.60061 -0.49670 -1.69675 1.48913 3.13857 -0.00102 0.03500 -3.11683 3.13079 -0.01281 -0.02808 3.12375 -3.02979 0.11379 -0.02281 3.12077 -3.12491 0.00745 -0.00395 3.12840 3.03610 0.91146 -1.16034 -1.15108 3.00747 0.93566 1.10044 -1.02419 -3.09600 2.89514 -1.26893 0.75729 0.79191 2.91103 -1.34593 -1.45097 0.66815 2.69437 0.87121 2.98615 -1.25165 2.99263 -1.17561 0.86977 -1.21574 0.89919 2.94458 -0.19371 2.95510 -2.30758 0.84123 1.91443 -1.21994 2.81438 -0.32918 0.67833 -2.46523 -1.32906 1.81057 3.11423 -0.02525 -0.03426 3.10944 -3.10670 0.03278 0.04160 -3.10212 -3.12047 -0.01283 -0.02620 3.08144 3.12201 0.01820 0.02757 -3.07624 0.00456 -3.14124 -3.10274 0.03465 -0.00702 -3.13760 3.09593 -0.03464 0.01417 -3.14139 -3.12332 0.00430 3.14124 -0.00378 -0.00457 3.13359 -0.01288 3.11780 -3.14008 -0.00940 -0.00078 -3.13985 3.12651 -0.01256 0.00127 3.14074 -3.13684 0.00263 -0.00255 -3.14119 3.13648 -0.00215 0.00234 3.14100 -3.13714 0.00152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000040 0.006199 0.001756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.362073e-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 R43 R44 R45 R46 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 2 3 8 14 13 19 15 19 15 36 37 19 40 41 9 10 26 11 27 28 12 29 30 13 31 32 13 15 16 17 18 33 21 34 20 22 21 23 35 24 38 25 39 25 42 43 1.6434 1.6403 1.995 1.8946 1.3706 1.3724 1.3661 1.3705 1.3815 1.0153 1.0179 1.3775 1.0157 1.0158 1.5265 1.529 1.1052 1.5486 1.1036 1.1061 1.5243 1.1103 1.1114 1.5198 1.1042 1.1087 1.4139 1.4351 1.3869 1.4218 1.4348 1.0967 1.3963 1.0948 1.4516 1.434 1.4362 1.4339 1.096 1.3966 1.0962 1.3967 1.0963 1.432 1.0953 1.0954 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 A75 A76 A77 A78 A79 A80 2 2 2 3 3 8 13 15 15 15 36 19 19 40 1 1 1 9 9 10 8 8 8 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 13 4 4 11 1 1 16 5 5 6 14 14 18 14 14 21 16 16 20 4 4 5 18 18 21 17 17 20 18 18 24 20 20 25 22 22 25 23 23 24 1 1 1 1 1 1 4 5 6 6 6 7 7 7 8 8 8 8 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118.9643 120.5289 119.0213 120.4496 120.7073 118.994 120.2985 120.3095 120.1393 119.5511 120.3898 120.1312 119.4788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0002|-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 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2 2 2 3 3 3 14 14 14 2 2 3 3 8 8 19 19 13 13 19 19 15 15 36 36 37 37 40 40 41 41 1 1 1 10 10 10 26 26 26 1 1 1 9 9 9 26 26 26 8 8 8 27 27 27 28 28 28 8 8 29 29 30 30 9 9 31 31 32 32 10 10 15 15 10 10 13 13 1 1 17 17 1 1 16 16 14 14 33 33 14 14 34 34 16 16 22 22 16 16 20 20 18 18 23 23 18 18 21 21 18 18 38 38 20 20 39 39 22 22 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 13 13 19 19 15 15 19 19 15 15 15 15 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 10 26 9 10 26 9 10 26 16 17 16 17 16 17 11 12 5 7 6 12 4 7 5 12 5 12 4 5 4 5 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 13 15 13 15 13 15 4 12 4 12 4 12 4 11 4 11 5 6 5 6 18 33 18 33 21 34 21 34 20 22 20 22 20 35 20 35 21 23 21 23 24 38 24 38 17 35 17 35 25 39 25 39 25 42 25 42 24 43 24 43 23 43 23 103.6664 -19.8851 -138.4625 -28.8919 -152.4435 88.9791 -142.5912 93.8572 -24.7202 17.435 -160.0518 149.0356 -28.4511 -97.1669 85.3463 179.8479 -0.0532 1.9693 -178.5254 179.3099 -0.7372 -1.5736 178.921 -173.7777 6.269 -1.2105 178.8362 -179.0774 0.4764 -0.2472 179.3066 173.9675 52.2263 -66.4651 -65.9098 172.349 53.6576 63.0353 -58.7059 -177.3973 165.8673 -72.7142 43.3401 45.3207 166.7392 -77.2064 -83.1673 38.2512 154.3056 49.9029 171.0619 -71.7574 171.4506 -67.3905 49.7902 -69.6822 51.4768 168.6575 -11.0583 169.3467 -132.1694 48.2356 109.7339 -69.8611 161.2303 -18.8666 38.8671 -141.2298 -76.1383 103.7648 178.4454 -1.4506 -1.9419 178.1621 -178.0151 1.9352 2.3609 -177.6889 -178.8297 -0.7939 -1.5134 176.5224 178.9 1.0761 1.5763 -176.2477 0.2767 -179.968 -177.7382 2.017 -0.387 -179.7659 177.3883 -1.9906 0.8082 -179.9924 -178.9534 0.246 179.977 -0.2236 -0.2684 179.531 -0.7503 178.6346 -179.9254 -0.5406 -0.0382 -179.8931 179.1418 -0.7131 0.0802 179.9536 -179.7162 0.1571 -0.1522 -179.9769 179.7008 -0.124 0.1333 179.9592 -179.7408 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.28319999999974 AuxInfo=1/0/N:25,24,23,22,21,17,9,11,16,10,20,18,14,8,12,13,15,19,6,7,4,5,2,3,1/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.2,22.2,23.1,24.1/rA:43SO1O1N2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s8;s8;s9;s10;s4s11s12;s1;s5s6s12;s14;s14;s16;s4s5s7;s18;s17s20;s18;s20;s22;s23s24;s8;s9;s9;s10;s10;s11;s11;s16;s17;s21;s6;s6;s22;s23;s7;s7;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449256 0.000000 1.449618 2.519086 0.000000 5.949658 6.281896 6.661901 0.000000 6.464769 6.644512 7.530985 2.407198 0.000000 5.414305 5.492850 6.704010 4.140827 2.358207 0.000000 8.071220 8.307459 8.907156 2.345778 2.344326 4.702521 0.000000 1.771349 2.618215 2.602869 4.232811 4.930012 4.340522 6.379046 0.000000 2.718387 3.181918 3.124309 3.744939 5.089150 5.106640 6.056170 1.527427 0.000000 2.717368 3.054452 3.927480 3.792378 3.779316 2.851263 5.601988 1.531065 2.514314 0.000000 4.091746 4.601831 4.489517 2.429957 4.251535 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4.498565 4.388115 5.068516 5.463840 6.422354 4.996039 7.154906 6.729594 7.282768 8.522901 8.624699 9.174420 3.061552 1.758372 0.000000 2.992089 3.498555 4.208597 4.464209 4.026431 2.608244 6.045251 2.145015 3.439749 1.095133 3.866668 2.120259 3.320261 2.758938 2.713255 2.753420 3.582412 3.588921 4.660219 4.267414 4.252630 4.346726 5.422191 5.482520 5.941604 2.390216 4.288922 3.788777 0.000000 2.823816 2.605567 4.182540 4.310929 4.121036 2.976392 6.004681 2.177898 2.899198 1.096803 3.573510 2.111832 3.133404 3.342362 2.871330 3.217505 4.544472 4.384485 4.622746 5.379299 5.430623 4.955470 6.610510 6.269698 6.990250 3.069757 3.860926 2.707140 1.775879 0.000000 4.869633 5.197247 5.163006 2.598411 4.723635 5.696777 4.816165 3.450142 2.154498 3.908365 1.096064 3.337785 2.139150 6.220718 4.441710 6.899885 6.891925 8.119887 3.906099 8.665358 8.102421 9.014342 9.965095 10.262589 10.692472 3.754221 2.525085 2.418436 4.866226 4.312139 0.000000 4.421332 5.209589 4.585483 2.813456 4.682857 5.421075 5.045361 2.843679 2.156275 3.521700 1.097028 3.089751 2.117111 5.465261 4.255260 6.307142 5.839865 7.378016 4.025718 7.674262 6.968944 8.405337 8.912885 9.540629 9.767967 2.614425 2.416952 3.055545 4.195884 4.313870 1.767376 0.000000 2.869620 2.559500 4.180389 6.848258 6.315562 4.402460 8.441465 3.600408 4.811177 3.109945 5.858451 4.483972 5.625263 2.154817 4.980908 1.087539 3.399582 2.156119 7.059706 3.416821 3.876405 2.680462 4.585949 4.070419 4.845555 4.191587 5.419680 4.717818 2.773181 2.663997 6.691401 6.368227 0.000000 2.884211 4.183805 2.595149 7.474536 7.857804 6.689690 9.462637 3.610212 4.786786 4.501628 5.750601 5.694157 6.228899 2.160962 6.672185 3.405224 1.085589 3.893938 8.131218 3.406838 2.141717 5.297979 4.589405 6.114820 5.822135 3.118066 4.678564 5.466026 4.135089 5.056296 6.692498 5.530429 4.306361 0.000000 4.865803 5.913192 4.927679 9.014060 8.844986 7.291674 10.679604 5.519648 6.910332 5.899825 7.722007 7.044817 7.856439 3.376343 7.664695 3.876700 2.143138 3.425497 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4.800189 4.365834 5.688411 5.446794 7.025088 4.999959 7.503011 6.792165 8.109945 8.911303 9.390811 9.748996 3.101862 1.781792 0.000000 3.137948 3.215966 4.636867 4.527203 4.112368 2.785973 6.087119 2.170355 3.494180 1.110260 3.917622 2.172856 3.367545 3.533252 2.803467 3.538121 4.595891 4.614238 4.743067 5.471267 5.444411 5.281781 6.694624 6.515365 7.138469 2.425194 4.331107 3.822619 0.000000 2.836301 2.429314 4.137460 4.469487 4.255083 3.061386 6.153179 2.158335 2.938356 1.111409 3.678441 2.191617 3.261097 4.071054 2.968962 4.284503 5.241039 5.616377 4.794992 6.530268 6.347332 6.338889 7.870086 7.683616 8.365555 3.069811 3.862048 2.729279 1.780663 0.000000 5.065559 5.890154 5.101668 2.585813 4.743837 5.735021 4.803367 3.448995 2.193990 3.978555 1.104173 3.360302 2.141537 6.374419 4.493893 7.327865 6.684088 8.482317 3.917083 8.731139 7.894857 9.601963 10.030714 10.759022 10.953320 3.809763 2.599465 2.480398 4.932755 4.450473 0.000000 4.602679 5.718510 4.817410 2.850499 4.779553 5.550614 5.081189 2.826531 2.197293 3.581105 1.108697 3.157072 2.150010 5.439068 4.379608 6.389946 5.558475 7.356989 4.098418 7.448839 6.611926 8.499428 8.655270 9.537376 9.606652 2.660076 2.492244 3.102755 4.246294 4.410097 1.769361 0.000000 2.921405 2.575070 4.347993 7.629511 7.261947 5.480144 9.300854 3.952812 5.350984 3.837633 6.404856 5.287849 6.348984 2.157625 5.915877 1.096661 3.463061 2.211628 7.949446 3.492153 3.947643 2.772750 4.689851 4.162222 4.952207 4.046296 5.705441 5.574530 3.216864 3.762446 7.381636 6.631309 0.000000 2.944273 4.437383 2.687032 7.558834 8.498518 7.783200 9.742467 3.749653 4.397340 5.031247 5.429122 6.149468 6.315600 2.185658 7.407789 3.454548 1.094809 3.964565 8.494196 3.471064 2.184769 5.398156 4.687737 6.213073 5.915006 3.237452 3.878802 5.119233 5.032060 5.474209 6.209198 5.147010 4.338639 0.000000 5.013049 6.214727 5.102675 9.337947 9.995138 9.094452 11.319568 5.757273 6.679985 6.750666 7.497266 7.858089 8.172357 3.416067 8.914765 3.948121 2.163067 3.482222 10.116966 2.188269 1.096047 4.674075 2.733885 4.924930 4.124556 5.002545 6.282550 7.475264 6.376330 7.289893 8.377311 7.024992 5.043401 2.525679 0.000000 5.022220 4.445653 6.515534 4.810464 3.269757 1.015287 5.597726 4.126144 5.056021 2.610358 5.190743 2.697812 4.083748 5.604427 2.103589 5.285053 6.800114 6.275684 4.415397 7.369253 7.577299 6.530208 8.476583 7.741008 8.638136 4.604673 6.076275 5.004611 2.291580 2.534819 5.991041 5.752335 4.592558 7.281495 8.555825 0.000000 6.642237 6.155873 8.060648 4.705433 2.474620 1.017857 4.706754 5.444389 6.143996 3.957797 5.871165 3.361890 4.476146 7.228849 2.061776 6.929225 8.331864 7.810851 3.837821 8.845770 9.061239 7.974932 9.865651 9.078347 9.969137 5.837027 7.221876 6.095364 3.753055 4.029512 6.530692 6.397063 6.287030 8.767456 9.985763 1.760049 0.000000 5.400060 5.059123 6.712199 9.555318 8.814269 6.841732 10.937976 6.254464 7.735869 5.973751 8.614950 7.239029 8.390450 4.110470 7.556186 2.734088 4.945658 2.187010 9.668476 3.479449 4.676797 1.096162 3.939546 2.168835 3.451422 6.097069 8.087671 8.050524 5.069751 6.008836 9.657633 8.691216 2.545373 6.016460 5.629733 5.976701 7.412862 0.000000 6.741493 7.569606 7.198592 10.935424 11.146824 9.952911 12.668009 7.498148 8.676570 8.131342 9.422097 9.256143 9.811274 4.874276 10.052598 4.669142 4.124542 3.475429 11.486563 2.186785 2.733646 3.939713 1.096321 3.451352 2.167463 6.742112 8.472332 9.435209 7.462810 8.641476 10.403471 8.961837 5.642419 4.852211 2.501662 9.352607 10.710098 5.035856 0.000000 8.931566 9.065207 9.832602 3.267568 2.516975 4.741637 1.015651 7.070374 6.917567 6.201221 5.707414 4.703388 4.393923 9.794786 3.873759 10.037809 10.478051 10.957027 2.074370 11.576333 11.337432 11.494017 12.625850 12.526210 13.062254 7.287709 7.852301 7.005109 6.539367 6.653330 5.769822 6.011985 9.731744 10.505840 11.994455 5.730316 4.557434 11.223365 13.203790 0.000000 8.648747 9.039817 9.288100 2.508279 3.261979 5.576172 1.015839 6.708595 6.242934 6.199858 4.837894 4.692309 3.868882 9.607554 4.386446 10.088429 10.113788 11.050651 2.068148 11.499126 11.045716 11.785379 12.596991 12.829554 13.211032 6.875178 7.024843 6.409805 6.726601 6.746746 4.664888 5.038958 9.924920 9.962787 11.595046 6.463123 5.685062 11.646171 13.065884 1.775029 0.000000 7.493030 7.417336 8.620054 11.493155 10.778410 8.928503 12.794092 8.295539 9.781335 8.160784 10.562656 9.329351 10.391570 5.865337 9.615312 4.667865 6.210217 3.452314 11.596030 3.948567 5.384522 2.164798 3.439632 1.095278 2.190263 7.898806 10.017130 10.245323 7.194055 8.358975 11.639070 10.443548 4.871741 7.291168 6.001604 8.163676 9.413737 2.502090 4.347288 13.051229 13.477437 0.000000 8.015157 8.414645 8.812232 12.088348 11.803789 10.282348 13.563762 8.792446 10.165109 9.040723 10.898402 10.177360 10.991994 6.148646 10.692125 5.377606 5.902074 3.943006 12.392684 3.453911 4.668906 3.438406 2.164886 2.189548 1.095365 8.153682 10.172385 10.816527 8.165395 9.437664 11.952823 10.554349 6.030339 6.843199 4.829267 9.613084 10.879631 4.347648 2.499700 13.941944 14.108635 2.511194 0.000000 0.3619025 0.0960529 0.0862551 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= 286 286 286 286 286 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 92384 LenC2= 14751 LenP2D= 45175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.89D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 278 278 278 278 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1461.91747961643 -1462.14859485809 -0.231115241665 -1462.42149926039 -0.272904402294 -1461.18101397855 1.240485281838 -1462.47036001648 -1.289346037936 -1462.58429106399 -0.113931047507 -1462.58677361715 -0.002482553154 -1462.58709136082 -0.000317743677 -1462.58718526247 -0.000093901647 -1462.58719274837 -0.000007485899 -1462.58719499377 -0.000002245397 -1462.58719470910 0.000000284665 -1462.58719540610 -0.000000696999 -1462.58719567024 -0.000000264140 -1462.58719569110 -0.000000020857 -1462.58719569267 -0.000000001575 -1462.58719569277 -0.000000000096 -1462.58719569283 -0.000000000058 -1462.58719569289 -0.000000000064 -1462.58719569 19 1.458965828569e+03 -8.066377753666e+03 2.824478925905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953400807. IVT= 281472 IEndB= 281472 NGot= 983040000 MDV= 42475234 LenX= 42475234 LenY= 42388357 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.12562186e-01 -2.31714158e+00 -6.64224608e-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 43 16 8 8 7 7 7 7 6 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 0.000573016 -0.101212226 -0.067472063 -0.010694207 -0.008136492 0.192923992 0.020650137 0.169035095 -0.087104812 -0.010290857 0.014057707 -0.002729873 0.005912104 -0.016225785 0.002323040 -0.016836793 0.008085594 -0.004529956 0.022554631 0.009731317 0.004503788 -0.049156660 -0.028464974 -0.016128357 -0.000431632 0.007511873 0.004680658 0.000901032 -0.002054840 -0.007511395 0.001980373 0.000443730 0.001139401 0.005432671 0.024043937 -0.000007645 -0.005537610 0.015090573 -0.005105648 0.018512159 -0.031857786 0.008088858 0.028898718 -0.040950170 0.014819895 -0.010509337 0.006821600 0.007704130 0.017224632 0.002185184 -0.031280337 -0.004660185 -0.000529347 0.008287080 -0.047087383 -0.020083502 -0.012367546 0.006515603 0.001830436 -0.010698273 -0.009176941 0.017252091 -0.009131606 0.007560570 -0.018614228 0.011977712 0.016699646 -0.015146584 -0.004749641 -0.013023011 -0.003254706 0.023040095 0.010982938 0.005587059 -0.023379945 0.002880647 0.000220578 -0.004827679 0.002351701 0.005368298 -0.002473674 0.000595416 -0.001112149 0.006031156 0.005972255 -0.006188043 -0.000661453 0.005315682 0.004086534 0.008817237 -0.005444447 0.000669099 -0.000396928 -0.002350272 0.001916604 -0.007331078 -0.002395768 0.002103363 0.005852962 -0.003293239 0.007139015 -0.000377344 0.003541773 -0.000710446 -0.004105195 0.006214971 0.001645213 0.000154084 -0.002664032 -0.005790399 0.000852251 -0.003633716 0.001200208 0.004778551 0.001079629 0.002814629 -0.005147930 0.000859758 -0.004684625 0.000836010 -0.002213876 0.004254368 -0.001039312 0.001487663 -0.004525005 0.003903453 0.004702242 -0.003552800 -0.002156664 0.192923992 0.028848811 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1462.67897423668 -1462.67939102715 -0.000416790473 -1462.67938748680 0.000003540347 -1462.67939282697 -0.000005340169 -1462.67916111694 0.000231710034 -1462.67915597663 0.000005140305 -1462.67916266155 -0.000006684914 -1462.67916274267 -0.000000081121 -1462.67916301967 -0.000000277004 -1462.67916302597 -0.000000006296 -1462.67916302681 -0.000000000842 -1462.67916302686 -0.000000000048 -1462.67916302681 0.000000000048 -1462.67916303 13 1.456436701693e+03 -7.857259474768e+03 2.722071442063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953400807. IVT= 281472 IEndB= 281472 NGot= 983040000 MDV= 42475234 LenX= 42475234 LenY= 42388357 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= 43365 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.48927 0.18391 0.51514 0.24979 0.51522 0.25061 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 43 S O O N N N N C 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 0.870452 -0.547290 -0.542496 -0.098521 -0.112414 -0.646806 -0.594791 -0.425800 -0.415046 -0.502088 -0.486189 0.170524 0.061781 -0.059844 0.117047 -0.439186 -0.280541 0.383590 -0.064206 0.382614 -0.399358 -0.406782 -0.400506 -0.235290 -0.232315 0.301963 0.263532 0.241491 0.220287 0.282137 0.255972 0.235726 0.291559 0.285336 0.248997 0.335952 0.328993 0.246870 0.244355 0.324222 0.326819 0.235072 0.234176 0.00000 6.57954436e-01 -2.21808447e+00 -1.09002616e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6724 -5.6378 -2.7706 6.5006 -127.3925 -160.4335 -152.3548 -5.7723 -6.9556 -18.1981 19.3344 -13.7065 -5.6279 -5.7723 -6.9556 -18.1981 -1.2395 -124.9387 -60.4327 -19.2799 -115.5409 -88.4359 13.5179 -40.1913 -14.4061 -21.3614 -10805.9650 -2878.4065 -1225.9696 -19.9964 185.5389 -192.8223 -115.7263 30.1377 -76.0961 -2248.1687 -2172.8297 -603.7091 33.9641 16.3398 -14.3890 0 -1462.679163 8.381E-9 6.468E-5 14.3746834,-10.1904664,-4.1842169,-4.2915601,-5.1713543,-13.5298433 C01[X(C18H18N4O2S1)] 0.6579544 -2.2180845 -1.0900262 @ -0.000057521 0.000000975 -0.000007299 -0.000001932 -0.000014464 0.000016291 0.000037765 0.000045287 -0.000026448 0.000046423 0.000054114 0.000041291 -0.000011745 -0.000025714 0.000024630 0.000095346 -0.000067271 -0.000011325 -0.000178919 -0.000038297 -0.000033777 0.000022292 -0.000306530 -0.000088711 -0.000068433 0.000088797 0.000045466 0.000052320 0.000063074 -0.000020802 0.000005243 0.000051593 0.000003268 0.000019289 0.000025721 -0.000038444 0.000006491 -0.000120156 0.000114548 0.000140822 -0.000155087 0.000042733 -0.000138620 0.000206135 -0.000017230 0.000015114 0.000066468 -0.000028176 -0.000012955 0.000053250 -0.000043318 0.000009661 0.000054019 -0.000051786 0.000313687 -0.000000705 -0.000012192 -0.000044067 -0.000023598 0.000055605 -0.000010756 -0.000027347 0.000056934 0.000037878 0.000008871 -0.000054258 -0.000046100 0.000003085 0.000045092 -0.000020976 0.000026172 -0.000008454 -0.000010981 0.000033505 -0.000022846 0.000012403 0.000110805 0.000024452 -0.000046157 -0.000041380 0.000023493 0.000029961 -0.000040641 -0.000051253 -0.000076386 0.000077989 -0.000013882 -0.000089108 -0.000041313 -0.000004527 0.000010991 -0.000014747 0.000006799 0.000017816 -0.000002844 0.000073766 0.000027976 -0.000040249 -0.000053042 -0.000002633 -0.000037663 0.000039205 -0.000004720 -0.000008324 0.000019200 -0.000038031 -0.000034758 -0.000002124 0.000033736 0.000007141 0.000007610 0.000004447 0.000014430 -0.000042672 -0.000022684 0.000004307 0.000019263 -0.000006213 0.000024848 -0.000018955 -0.000015007 -0.000023489 0.000023584 0.000002547 0.000033970 -0.000055036 -0.000038264 0.000010023 0.000023327 336.28319999999974 AuxInfo=1/0/N:25,24,23,22,21,17,9,11,16,10,20,18,14,8,12,13,15,19,6,7,4,5,2,3,1/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.2,22.2,23.1,24.1/rA:43SO1O1N2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s8;s8;s9;s10;s4s11s12;s1;s5s6s12;s14;s14;s16;s4s5s7;s18;s17s20;s18;s20;s22;s23s24;s8;s9;s9;s10;s10;s11;s11;s16;s17;s21;s6;s6;s22;s23;s7;s7;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000173733 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H18N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.28319999999974 0 1 AuxInfo=1/0/N:25,24,23,22,21,17,9,11,16,10,20,18,14,8,12,13,15,19,6,7,4,5,2,3,1/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.2,22.2,23.1,24.1/rA:43SO1O1N2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s8;s8;s9;s10;s4s11s12;s1;s5s6s12;s14;s14;s16;s4s5s7;s18;s17s20;s18;s20;s22;s23s24;s8;s9;s9;s10;s10;s11;s11;s16;s17;s21;s6;s6;s22;s23;s7;s7;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31372.inp" -scrdir="/scratch/" chk=000173733-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 000173733 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 32 16 16 14 14 14 14 12 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000478 0.000093 0.064009 0.026368 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.198713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2216.0721664327 294 684 294 93 93 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 43 43 43 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 0 336.28319999999974 AuxInfo=1/0/N:25,24,23,22,21,17,9,11,16,10,20,18,14,8,12,13,15,19,6,7,4,5,2,3,1/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.2,22.2,23.1,24.1/rA:43SO1O1N2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s8;s8;s9;s10;s4s11s12;s1;s5s6s12;s14;s14;s16;s4s5s7;s18;s17s20;s18;s20;s22;s23s24;s8;s9;s9;s10;s10;s11;s11;s16;s17;s21;s6;s6;s22;s23;s7;s7;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.643389 0.000000 1.640283 2.864321 0.000000 6.151762 6.635214 6.794132 0.000000 6.670866 6.667893 7.766092 2.448128 0.000000 5.643320 5.237883 7.050361 4.172121 2.329905 0.000000 8.259164 8.518797 9.055054 2.342416 2.340561 4.670455 0.000000 1.994973 2.952304 2.934856 4.216304 4.949138 4.431668 6.352409 0.000000 2.874165 3.816194 3.066624 3.774612 5.134000 5.175433 6.077229 1.526499 0.000000 2.862807 3.022915 4.162650 3.855344 3.839817 2.940141 5.642680 1.528955 2.555962 0.000000 4.269383 5.152825 4.551548 2.450855 4.306870 5.008587 4.792725 2.479977 1.548627 3.038439 0.000000 4.248085 4.461774 5.322147 2.447462 2.455098 2.458793 4.119250 2.505172 2.881225 1.524265 2.555192 0.000000 4.782467 5.309192 5.486644 1.370636 2.788214 3.701758 3.575741 2.854754 2.549776 2.587554 1.519838 1.413890 0.000000 1.894554 2.845347 2.847902 7.179728 7.504813 6.283831 9.176686 3.084387 4.298463 3.813951 5.432740 5.209125 5.850019 0.000000 5.431048 5.353517 6.642160 2.791920 1.366062 1.381484 3.572713 3.850089 4.298286 2.572062 3.834668 1.435125 2.414965 6.247075 0.000000 2.826253 3.073313 4.053282 7.751980 7.644626 6.078848 9.538697 3.894948 5.285371 4.134300 6.329471 5.559549 6.457736 1.386916 6.338280 0.000000 2.850090 4.120752 3.133366 7.717222 8.345647 7.380630 9.791419 3.786030 4.764164 4.817057 5.790971 6.050409 6.444558 1.421804 7.183420 2.480679 0.000000 4.169717 4.488792 5.215993 8.800137 8.621234 7.039653 10.495202 5.113321 6.517819 5.355618 7.450122 6.681602 7.563350 2.426302 7.366064 1.434775 2.871242 0.000000 6.904105 7.151308 7.763158 1.372412 1.370524 3.570754 1.377528 5.020263 4.855413 4.265668 3.702366 2.741958 2.325466 7.837136 2.324114 8.197343 8.508292 9.197495 0.000000 4.696269 5.409334 5.396039 9.251221 9.367626 8.039004 11.041973 5.572980 6.848591 6.119183 7.725187 7.363940 8.040306 2.802003 8.181199 2.486531 2.466334 1.451612 9.781651 0.000000 4.149325 5.232950 4.496862 8.738740 9.224627 8.170782 10.698964 4.995119 6.063616 5.869663 6.961718 7.066646 7.519997 2.413627 8.080745 2.852177 1.396261 2.493732 9.448533 1.436183 0.000000 5.329527 5.310185 6.498942 9.649177 9.135861 7.337062 11.142468 6.206507 7.673837 6.162926 8.547226 7.436771 8.466813 3.752649 7.893889 2.506506 4.304821 1.433981 9.873632 2.489489 3.798348 0.000000 6.130006 6.787967 6.784340 10.442804 10.475640 9.128212 12.132429 6.939501 8.220552 7.426100 9.013824 8.606631 9.288011 4.235705 9.333782 3.789486 3.782859 2.483920 10.917293 1.433918 2.507163 2.843397 0.000000 6.592835 6.680003 7.652286 10.765152 10.245286 8.498345 12.196928 7.423041 8.882000 7.432756 9.690722 8.640028 9.626912 4.883984 9.059140 3.778170 5.138283 2.457958 10.972107 2.853386 4.289304 1.396632 2.454600 0.000000 6.933827 7.322617 7.775652 11.130763 10.870772 9.330356 12.662477 7.742170 9.124227 7.992258 9.900376 9.169702 9.999961 5.078466 9.723164 4.282266 4.926478 2.847729 11.458109 2.460184 3.780638 2.453517 1.396745 1.431972 0.000000 2.462051 3.681440 3.293118 4.463776 5.273975 4.855957 6.560235 1.105238 2.192387 2.205652 2.763199 2.984492 3.204230 2.863535 4.256311 3.732020 3.255983 4.729274 5.283453 4.974112 4.328438 5.886446 6.269618 6.980683 7.145757 0.000000 2.965716 4.185084 2.582272 4.626919 6.183696 6.242881 6.965279 2.179302 1.103621 3.506778 2.202745 3.949225 3.503852 4.290755 5.377121 5.472233 4.473583 6.635634 5.808131 6.769980 5.797662 7.904893 8.127346 9.054506 9.152421 2.539712 0.000000 3.089654 3.610674 3.243975 4.023435 5.203460 5.159958 6.208674 2.168799 1.106129 2.763862 2.187885 3.079554 2.882778 4.800188 4.365834 5.688410 5.446794 7.025087 4.999959 7.503011 6.792165 8.109944 8.911303 9.390811 9.748996 3.101862 1.781792 0.000000 3.137948 3.215965 4.636867 4.527203 4.112368 2.785974 6.087119 2.170356 3.494180 1.110259 3.917622 2.172856 3.367545 3.533252 2.803467 3.538120 4.595892 4.614238 4.743067 5.471267 5.444412 5.281781 6.694624 6.515365 7.138469 2.425194 4.331107 3.822619 0.000000 2.836301 2.429314 4.137460 4.469487 4.255082 3.061386 6.153179 2.158335 2.938356 1.111409 3.678441 2.191617 3.261097 4.071054 2.968962 4.284503 5.241039 5.616377 4.794991 6.530268 6.347332 6.338889 7.870086 7.683616 8.365555 3.069811 3.862047 2.729278 1.780664 0.000000 5.065559 5.890154 5.101668 2.585813 4.743836 5.735021 4.803367 3.448994 2.193990 3.978555 1.104173 3.360301 2.141536 6.374419 4.493893 7.327864 6.684088 8.482317 3.917082 8.731138 7.894857 9.601962 10.030713 10.759021 10.953319 3.809762 2.599465 2.480398 4.932755 4.450473 0.000000 4.602680 5.718510 4.817410 2.850499 4.779553 5.550614 5.081190 2.826532 2.197294 3.581105 1.108698 3.157072 2.150010 5.439068 4.379609 6.389946 5.558475 7.356989 4.098418 7.448839 6.611926 8.499428 8.655270 9.537376 9.606651 2.660075 2.492244 3.102755 4.246294 4.410097 1.769361 0.000000 2.921405 2.575069 4.347993 7.629511 7.261947 5.480144 9.300854 3.952811 5.350983 3.837632 6.404856 5.287848 6.348984 2.157625 5.915876 1.096661 3.463061 2.211627 7.949445 3.492152 3.947643 2.772750 4.689851 4.162222 4.952207 4.046296 5.705441 5.574529 3.216863 3.762446 7.381635 6.631309 0.000000 2.944273 4.437383 2.687033 7.558834 8.498518 7.783200 9.742467 3.749653 4.397340 5.031247 5.429122 6.149468 6.315600 2.185659 7.407789 3.454548 1.094809 3.964566 8.494196 3.471065 2.184769 5.398156 4.687737 6.213073 5.915006 3.237452 3.878802 5.119233 5.032060 5.474210 6.209198 5.147010 4.338639 0.000000 5.013050 6.214726 5.102676 9.337947 9.995138 9.094453 11.319569 5.757272 6.679985 6.750666 7.497267 7.858089 8.172357 3.416067 8.914764 3.948122 2.163067 3.482223 10.116966 2.188269 1.096046 4.674074 2.733884 4.924929 4.124555 5.002545 6.282551 7.475264 6.376330 7.289893 8.377311 7.024992 5.043401 2.525679 0.000000 5.022221 4.445654 6.515535 4.810464 3.269756 1.015286 5.597725 4.126145 5.056021 2.610358 5.190743 2.697812 4.083748 5.604427 2.103588 5.285053 6.800114 6.275684 4.415396 7.369253 7.577299 6.530208 8.476583 7.741009 8.638136 4.604672 6.076275 5.004611 2.291581 2.534820 5.991040 5.752335 4.592558 7.281496 8.555825 0.000000 6.642237 6.155873 8.060649 4.705433 2.474620 1.017857 4.706754 5.444389 6.143996 3.957797 5.871165 3.361890 4.476147 7.228849 2.061776 6.929225 8.331865 7.810851 3.837822 8.845770 9.061239 7.974932 9.865651 9.078348 9.969137 5.837028 7.221876 6.095364 3.753056 4.029513 6.530692 6.397064 6.287030 8.767457 9.985764 1.760048 0.000000 5.400060 5.059122 6.712200 9.555318 8.814269 6.841732 10.937976 6.254464 7.735869 5.973751 8.614951 7.239029 8.390450 4.110471 7.556186 2.734089 4.945658 2.187010 9.668476 3.479448 4.676798 1.096162 3.939546 2.168835 3.451422 6.097070 8.087671 8.050524 5.069751 6.008837 9.657632 8.691216 2.545374 6.016461 5.629733 5.976701 7.412862 0.000000 6.741493 7.569605 7.198592 10.935424 11.146823 9.952911 12.668008 7.498148 8.676570 8.131341 9.422097 9.256143 9.811274 4.874276 10.052597 4.669142 4.124541 3.475429 11.486562 2.186785 2.733646 3.939712 1.096320 3.451350 2.167463 6.742112 8.472332 9.435208 7.462809 8.641476 10.403470 8.961837 5.642419 4.852211 2.501662 9.352606 10.710097 5.035856 0.000000 8.931566 9.065207 9.832602 3.267568 2.516975 4.741636 1.015651 7.070374 6.917567 6.201222 5.707413 4.703388 4.393923 9.794785 3.873759 10.037809 10.478051 10.957027 2.074370 11.576332 11.337433 11.494016 12.625850 12.526209 13.062254 7.287708 7.852301 7.005109 6.539368 6.653330 5.769822 6.011985 9.731744 10.505840 11.994455 5.730315 4.557434 11.223365 13.203790 0.000000 8.648747 9.039817 9.288101 2.508279 3.261979 5.576172 1.015839 6.708595 6.242935 6.199859 4.837893 4.692310 3.868882 9.607554 4.386447 10.088429 10.113788 11.050651 2.068148 11.499126 11.045717 11.785379 12.596992 12.829555 13.211032 6.875178 7.024843 6.409805 6.726601 6.746746 4.664888 5.038958 9.924920 9.962788 11.595046 6.463123 5.685062 11.646171 13.065883 1.775029 0.000000 7.493030 7.417336 8.620054 11.493155 10.778411 8.928504 12.794092 8.295539 9.781335 8.160784 10.562656 9.329351 10.391570 5.865337 9.615312 4.667866 6.210218 3.452314 11.596030 3.948566 5.384522 2.164798 3.439632 1.095278 2.190264 7.898806 10.017131 10.245323 7.194055 8.358976 11.639069 10.443548 4.871741 7.291169 6.001604 8.163676 9.413737 2.502090 4.347287 13.051229 13.477437 0.000000 8.015157 8.414645 8.812233 12.088348 11.803788 10.282348 13.563762 8.792446 10.165109 9.040723 10.898402 10.177359 10.991994 6.148647 10.692124 5.377607 5.902074 3.943006 12.392684 3.453911 4.668907 3.438406 2.164886 2.189547 1.095364 8.153683 10.172385 10.816527 8.165394 9.437664 11.952823 10.554349 6.030340 6.843199 4.829267 9.613084 10.879631 4.347648 2.499700 13.941943 14.108635 2.511194 0.000000 C18H18N4O2S 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 0 336.28319999999974 AuxInfo=1/0/N:25,24,23,22,21,17,9,11,16,10,20,18,14,8,12,13,15,19,6,7,4,5,2,3,1/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.2,22.2,23.1,24.1/rA:43SO1O1N2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s8;s8;s9;s10;s4s11s12;s1;s5s6s12;s14;s14;s16;s4s5s7;s18;s17s20;s18;s20;s22;s23s24;s8;s9;s9;s10;s10;s11;s11;s16;s17;s21;s6;s6;s22;s23;s7;s7;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3619025 0.0960529 0.0862551 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= 18145 NPrTT= 92384 LenC2= 14751 LenP2D= 45175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.89D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 43 MxSgA2= 43. 1 Closed 1 0 1 -1461.97384327387 -1462.15033338073 -0.176490106856 -1462.16540176042 -0.015068379687 -1461.14763542022 1.017766340192 -1462.62000133309 -1.472365912863 -1462.56826959157 0.051731741515 -1462.60046425899 -0.032194667422 -1462.67724960155 -0.076785342559 -1462.67891980583 -0.001670204283 -1462.67918623113 -0.000266425298 -1462.67923168834 -0.000045457207 -1462.67925216781 -0.000020479475 -1462.67925853266 -0.000006364841 -1462.67912206826 0.000136464399 -1462.67913226597 -0.000010197718 -1462.67912716932 0.000005096658 -1462.67913295119 -0.000005781874 -1462.67913316525 -0.000000214065 -1462.67913317877 -0.000000013518 -1462.67913318159 -0.000000002819 -1462.67913318193 -0.000000000337 -1462.67913318195 -0.000000000020 -1462.67913318191 0.000000000041 -1462.67913318 23 1.456436941620e+03 -7.857259837969e+03 2.722071596735e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281956 IEndB= 281956 NGot= 939524096 MDV= 939345511 LenX= 939345511 LenY= 939258634 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523368 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= 690000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 6.44D+02 9.83D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 2.20D+02 2.96D+00. 129 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 8.18D-01 9.29D-02. 129 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 3.85D-04 2.20D-03. 104 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 7.21D-08 2.32D-05. 13 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 7.13D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 2.53D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 636 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.663 -36.040 252.321 1.311 -34.009 196.750 562.087 -91.105 553.135 6.991 -130.198 456.271 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6220.800S 2017-09-23T12:15:40.000+02:00 -88.27462 -18.75296 -18.75212 -14.01990 -14.00658 -13.98589 -13.97962 -9.99438 -9.98547 -9.96098 -9.95852 -9.94692 -9.94259 -9.94076 -9.93750 -9.93569 -9.93261 -9.92753 -9.92724 -9.92689 -9.92638 -9.92473 -9.91328 -9.91196 -9.90793 -7.86714 -5.88723 -5.88533 -5.88358 -0.95198 -0.91432 -0.86321 -0.85958 -0.82057 -0.81829 -0.78986 -0.77484 -0.77084 -0.72713 -0.70659 -0.69944 -0.68907 -0.67728 -0.63588 -0.60635 -0.58911 -0.58260 -0.57040 -0.56096 -0.55669 -0.52375 -0.51565 -0.49443 -0.48648 -0.47860 -0.47201 -0.46022 -0.44682 -0.43315 -0.42415 -0.42156 -0.41810 -0.41001 -0.40502 -0.40342 -0.39617 -0.39198 -0.38795 -0.38344 -0.37735 -0.37121 -0.36454 -0.35607 -0.35101 -0.33318 -0.32748 -0.32457 -0.31504 -0.31417 -0.30866 -0.30629 -0.27992 -0.25970 -0.25035 -0.24753 -0.24004 -0.23038 -0.22784 -0.22254 -0.21869 -0.21190 -0.19261 -0.18302 -0.09623 -0.07281 -0.06866 -0.04400 -0.03482 -0.02029 -0.01266 -0.00630 0.00871 0.03558 0.05105 0.07213 0.07739 0.09016 0.09170 0.09729 0.10168 0.10382 0.10587 0.11037 0.11745 0.12011 0.12211 0.12232 0.13582 0.14046 0.14803 0.15367 0.16003 0.16454 0.17185 0.17902 0.18313 0.18866 0.19887 0.20211 0.20794 0.21254 0.21912 0.22366 0.22478 0.22864 0.24314 0.24474 0.24726 0.25840 0.26148 0.26800 0.27409 0.28020 0.28567 0.28692 0.29635 0.29761 0.31280 0.31842 0.32773 0.33022 0.33442 0.33653 0.34077 0.34455 0.34701 0.34904 0.35069 0.35592 0.35769 0.36440 0.37384 0.37444 0.38083 0.38598 0.39003 0.39160 0.39948 0.40062 0.40324 0.40942 0.41430 0.41668 0.42177 0.42504 0.43105 0.43234 0.44302 0.45251 0.45758 0.46865 0.47620 0.48369 0.49302 0.50174 0.51959 0.52145 0.53014 0.54130 0.55111 0.55539 0.56086 0.56649 0.58003 0.58547 0.59024 0.59522 0.60585 0.61496 0.62059 0.63324 0.64193 0.64753 0.66045 0.67177 0.68860 0.71054 0.71745 0.73443 0.73700 0.74113 0.74435 0.76040 0.78902 0.79399 0.80335 0.80947 0.81459 0.82264 0.84885 0.85892 0.88134 0.88712 0.89406 0.90336 0.91480 0.92614 0.93811 0.94154 0.94639 0.95809 0.96744 0.98459 0.99451 1.00352 1.01220 1.02812 1.03699 1.05901 1.06975 1.09017 1.10366 1.12034 1.12642 1.14742 1.15138 1.17073 1.17774 1.19113 1.20405 1.20973 1.23257 1.27379 1.28180 1.30675 1.36193 1.37645 1.40590 1.42711 1.43372 1.44720 1.46871 1.50712 1.52496 1.59314 5.09784 5.18094 5.20783 7.47106 22.24334 22.36285 22.44783 22.46920 22.52942 22.54868 22.55332 22.56703 22.59848 22.61832 22.65436 22.66237 22.67060 22.68720 22.72796 22.74288 22.75271 22.76912 31.45925 31.47341 31.56397 31.57475 41.43843 41.45871 191.72616 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 43 S O O N N N N C 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 0.870618 -0.547344 -0.542515 -0.098559 -0.112439 -0.646755 -0.594793 -0.425926 -0.414847 -0.502046 -0.486276 0.170529 0.061741 -0.059946 0.117069 -0.439283 -0.280479 0.383611 -0.064164 0.382600 -0.399336 -0.406785 -0.400520 -0.235314 -0.232292 0.301986 0.263511 0.241449 0.220295 0.282118 0.255969 0.235741 0.291592 0.285328 0.248992 0.335941 0.328996 0.246873 0.244365 0.324225 0.326815 0.235086 0.234169 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 O O N N N N C C C C C C C C C C C C C C C C C C 0.870618 -0.547344 -0.542515 -0.098559 -0.112439 0.018181 0.056247 -0.123940 0.090113 0.000366 0.005434 0.170529 0.061741 -0.059946 0.117069 -0.147691 0.004849 0.383611 -0.064164 0.382600 -0.150344 -0.159912 -0.156154 -0.000228 0.001877 0.00000 5.91059944e-01 -2.18395023e+00 -1.19241280e+00 3.52662568e+02 -3.60395270e+01 2.52320618e+02 1.31114422e+00 -3.40094357e+01 1.96749658e+02 -5.7635 0.0013 0.0019 0.0020 5.2582 8.2948 18.5689 21.2807 32.0068 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 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|A|A|A|A|A|A|A|A|A 13.8801 21.1560 31.7671 52.6242 89.0404 103.1706 116.9676 123.4535 161.2485 182.8809 186.3681 205.7468 211.0976 214.3209 229.8296 265.1761 273.3734 297.2258 312.4954 318.7150 371.0925 396.9453 398.4006 410.0040 420.4864 432.9221 439.2748 480.8309 485.0142 491.3267 508.4908 509.0369 520.3932 527.6162 535.3611 560.1172 577.0489 581.9355 625.2639 627.0162 640.9405 659.4313 703.3261 753.4117 761.1556 765.7676 775.8503 784.0090 790.8750 819.9368 834.5721 860.5298 877.3052 883.8498 910.1601 917.9710 923.6240 927.4442 933.7500 966.9331 983.4309 993.4796 999.4593 1012.3358 1023.2808 1052.5090 1057.7225 1087.4756 1119.3798 1129.5809 1130.0169 1142.6409 1152.4614 1156.7326 1175.8699 1194.2809 1209.9053 1221.8145 1242.2354 1263.2055 1270.8961 1296.6399 1297.9605 1313.2307 1335.1714 1342.3398 1344.5467 1391.2593 1409.1057 1425.0043 1433.2882 1438.9516 1446.3571 1456.6909 1471.3841 1476.8498 1486.2853 1512.3492 1539.2825 1567.1593 1581.4881 1594.2074 1603.3798 1623.4669 1632.8732 2941.2672 2984.3949 2988.5173 3011.6188 3040.7586 3060.4223 3083.3764 3126.3073 3131.7490 3133.8776 3137.4074 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