Gaussian 09 GINC-KIMIK2034 CBGUSER 000189362 EM64L-G09RevD.01 17-Oct-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 309.6683999999998 0 1 AuxInfo=1/0/N:15,16,12,13,10,11,22,20,21,17,18,9,8,23,19,14,7,1,3,6,5,4,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:47ClNNN2N2N2CCC3CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s7;s8;s8;s7;s7;s2s4s5;s10;s11;s9;s9;s3s4s6;s17;s18;s20s21;s1s5s6;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;s15;s15;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21702.inp" -scrdir="/scratch/" chk=000189362.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 000189362 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 35 14 14 14 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 1 1 1 1 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 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 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 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 R47 R48 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 18 18 20 20 21 21 22 23 7 14 35 8 19 36 14 19 14 23 19 23 9 12 13 10 11 24 17 18 15 25 26 16 27 28 29 30 31 32 33 34 37 38 39 40 41 42 20 43 21 44 22 45 22 46 47 1.7219 1.5052 1.374 1.024 1.4946 1.369 1.02 1.3788 1.3929 1.4096 1.3559 1.3997 1.3615 1.5325 1.5344 1.5417 1.5456 1.542 1.1261 1.4014 1.4044 1.5247 1.1057 1.1113 1.5245 1.1104 1.1072 1.0961 1.1022 1.0942 1.0956 1.0968 1.0982 1.098 1.096 1.0967 1.0973 1.0974 1.0958 1.3988 1.0887 1.3968 1.0896 1.3971 1.0884 1.3985 1.0887 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 7 7 14 8 8 19 14 14 19 2 2 2 9 9 12 3 3 3 10 10 11 7 7 17 8 8 8 15 15 25 8 8 8 16 16 27 7 7 7 29 29 30 7 7 7 32 32 33 2 2 4 10 10 10 37 37 38 11 11 11 40 40 41 9 9 20 9 9 21 3 3 4 17 17 22 18 18 22 20 20 21 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 35 35 19 36 36 19 23 23 9 12 13 12 13 13 10 11 24 11 24 24 17 18 18 15 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 5 5 37 38 39 38 39 39 40 41 42 41 42 42 20 43 43 21 44 44 4 6 6 22 45 45 22 46 46 21 47 47 5 6 6 125.1756 117.879 116.9334 123.33 118.3151 118.3425 115.8201 114.9521 114.6158 110.1964 108.3576 106.5056 113.4093 108.0355 110.1162 108.5025 108.6489 108.7993 111.9616 109.1624 109.7058 120.9467 119.9387 119.0627 111.7199 110.6585 108.9265 110.3256 109.1852 105.8336 112.3363 108.381 110.8195 109.6268 110.1779 105.2338 111.6329 111.032 111.87 106.7729 107.4695 107.8194 112.3127 112.3233 110.2347 108.1805 107.0028 106.4791 121.6427 114.7377 123.6193 111.4711 112.1244 110.9495 107.5438 107.0904 107.4163 111.6761 111.8694 111.2749 106.8851 107.4406 107.4367 120.3884 120.6227 118.9882 120.4547 120.3122 119.2309 116.3295 119.7045 123.9652 120.2911 119.7184 119.9905 120.2088 119.7922 119.999 119.5928 120.2419 120.1653 116.6694 116.3196 127.0109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 35 35 35 7 7 35 35 19 19 19 36 36 36 8 8 36 36 19 19 14 14 23 23 14 14 23 23 19 19 2 2 12 12 13 13 2 2 2 9 9 9 13 13 13 2 2 2 9 9 9 12 12 12 3 3 3 11 11 11 24 24 24 3 3 3 10 10 10 24 24 24 7 7 18 18 7 7 17 17 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 43 43 9 9 44 44 17 17 45 45 18 18 46 46 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 7 7 7 14 14 14 14 8 8 8 8 8 8 19 19 19 19 14 14 19 19 14 14 23 23 19 19 23 23 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 12 13 9 12 13 4 5 4 5 10 11 24 10 11 24 4 6 4 6 2 5 3 6 2 4 1 6 3 4 1 5 17 18 17 18 17 18 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 15 25 26 15 25 26 15 25 26 16 27 28 16 27 28 16 27 28 20 43 20 43 21 44 21 44 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 22 45 22 45 22 46 22 46 21 47 21 47 20 47 20 47 60.5761 -64.041 177.517 -120.7275 114.6554 -3.7866 0.7422 -179.0762 -177.9653 2.2163 -96.2901 141.761 22.3668 85.012 -36.9369 -156.3311 -179.7663 0.5523 -1.0688 179.2499 -178.3589 1.4431 178.8841 -1.4497 179.152 -0.6623 179.8344 -0.2409 -179.6835 0.6608 -179.836 0.2391 -144.4065 38.2397 -22.7426 159.9035 99.6083 -77.7456 -49.9245 69.0942 -170.4004 -172.6106 -53.5919 66.9135 66.2004 -174.7809 -54.2755 62.944 -59.2708 -177.8369 -178.6859 59.0993 -59.4668 -54.337 -176.5518 64.8821 167.8943 -68.7531 47.1942 -72.2032 51.1494 167.0967 49.467 172.8196 -71.2331 -69.4901 169.232 54.2345 170.6931 49.4152 -65.5823 49.3355 -71.9423 173.0601 -177.7188 2.5856 -0.3421 179.9623 177.8969 -2.655 0.4933 179.9413 -59.491 61.1441 -178.7485 176.9681 -62.3968 57.7106 61.0582 -178.3067 -58.1993 -58.8828 60.8744 -178.9408 61.6786 -178.5641 -58.3793 177.0357 -63.2071 56.9777 0.0599 -179.8549 179.7605 -0.1543 -0.3625 179.555 -179.8165 0.101 0.0766 -179.8794 179.9911 0.0352 0.0742 -179.9698 -179.8431 0.1129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 282 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 47 47 47 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= 90654 LenC2= 15643 LenP2D= 47860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.41D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00232 0.00237 0.00267 0.00325 0.00339 0.00430 0.00443 0.00619 0.00816 0.01162 0.01405 0.01760 0.01814 0.01952 0.02040 0.02081 0.02088 0.02105 0.02110 0.02114 0.02119 0.02119 0.02123 0.02173 0.02670 0.03208 0.03427 0.03656 0.03849 0.04715 0.04768 0.04814 0.05077 0.05408 0.05445 0.05491 0.05503 0.05582 0.05613 0.05624 0.05714 0.05945 0.06070 0.06239 0.06865 0.08466 0.08580 0.12263 0.12312 0.13280 0.15659 0.15796 0.15957 0.15994 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16012 0.16040 0.16084 0.16116 0.16253 0.16824 0.17211 0.18364 0.18708 0.21363 0.21952 0.22004 0.22020 0.22528 0.22952 0.23761 0.24985 0.25005 0.25105 0.25370 0.25704 0.26118 0.27392 0.28167 0.28499 0.28556 0.29169 0.29962 0.30060 0.31294 0.31526 0.32373 0.32552 0.32863 0.32959 0.33092 0.33594 0.33886 0.33921 0.33976 0.33999 0.34047 0.34079 0.34104 0.34157 0.34172 0.34239 0.34429 0.34800 0.34883 0.34978 0.35038 0.35209 0.37217 0.41563 0.41968 0.42333 0.43685 0.44319 0.44572 0.45374 0.45512 0.45839 0.45997 0.47748 0.49878 0.51060 0.51723 0.53066 0.53125 RFO step: Lambda=-2.58291802D-07. 1 2 3 0.00148558 0.00000140 0.00000000 0.00000093 0.00000008 0.00000008 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 R47 R48 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 A81 A82 A83 A84 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 3.45089 2.81649 2.58424 1.93225 2.80033 2.57526 1.93253 2.57332 2.60122 2.64331 2.53241 2.62159 2.54394 2.92763 2.93143 2.94106 2.93851 2.92402 2.09096 2.67666 2.68102 2.91775 2.09624 2.08995 2.91805 2.08856 2.10013 2.08672 2.08185 2.08631 2.09143 2.08836 2.08318 2.09038 2.08878 2.08807 2.08956 2.08842 2.08843 2.67217 2.06847 2.66608 2.07163 2.66940 2.07157 2.67293 2.07116 2.07078 2.21549 2.07297 1.99377 2.17811 2.08818 2.01659 2.00947 1.97538 1.97480 1.93013 1.91011 1.84487 1.97736 1.88857 1.90787 1.92590 1.89895 1.85883 1.98042 1.88332 1.91251 2.12655 2.08962 2.06469 1.98304 1.90578 1.87561 1.92356 1.90229 1.86962 1.98478 1.88738 1.90258 1.90866 1.92342 1.85201 1.90627 1.92844 1.94018 1.89904 1.88022 1.90863 1.93300 1.93813 1.91614 1.90506 1.88928 1.88083 2.10680 1.99962 2.17674 1.93275 1.96030 1.93022 1.88501 1.87782 1.87466 1.93303 1.94881 1.93823 1.87471 1.88280 1.88351 2.10917 2.09912 2.07482 2.11266 2.08321 2.08710 2.04250 2.06256 2.17812 2.10073 2.08825 2.09421 2.09813 2.08988 2.09517 2.08096 2.10133 2.10090 2.01908 2.01261 2.25149 1.06184 -1.12839 3.10200 -2.12967 1.96329 -0.08950 -0.01155 3.13718 -3.10517 0.04357 -1.47375 2.62609 0.56591 1.63983 -0.54353 -2.60370 3.12441 -0.02139 0.00981 -3.13599 -3.10851 0.02518 3.10697 -0.03010 3.12732 -0.00680 3.13185 -0.01038 -3.12129 0.01574 -3.13603 0.00619 -2.57143 0.64463 -0.41965 2.79640 1.69878 -1.36835 -0.92207 1.16630 -2.99442 -3.08481 -0.99645 1.12602 1.09082 -3.10401 -0.98154 1.07668 -1.04298 -3.12111 -3.13846 1.02506 -1.05306 -0.97762 -3.09729 1.10777 2.96461 -1.16362 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-0.00017 -0.00008 0.00023 0.00025 0.00024 0.00004 0.00007 0.00006 0.00014 0.00016 0.00015 -0.00011 -0.00010 -0.00011 -0.00006 -0.00005 -0.00005 -0.00008 -0.00006 -0.00007 0.00005 -0.00003 0.00000 0.00013 0.00005 0.00008 0.00009 0.00002 0.00004 -0.00078 -0.00076 -0.00077 -0.00075 -0.00073 -0.00075 -0.00069 -0.00068 -0.00069 0.00003 0.00008 -0.00007 -0.00001 -0.00004 -0.00005 0.00005 0.00004 -0.00068 -0.00074 -0.00076 -0.00066 -0.00072 -0.00075 -0.00059 -0.00065 -0.00067 -0.00011 -0.00014 -0.00016 -0.00018 -0.00021 -0.00023 -0.00012 -0.00015 -0.00017 0.00005 0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00039 -0.00024 -0.00005 0.00003 -0.00014 0.00006 0.00000 0.00000 0.00003 -0.00019 -0.00001 -0.00012 0.00010 0.00006 -0.00003 0.00009 -0.00008 0.00007 0.00003 0.00004 -0.00001 0.00005 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00015 0.00013 0.00006 0.00007 0.00010 -0.00010 -0.00012 0.00005 0.00007 -0.00028 -0.00015 -0.00001 0.00012 0.00023 0.00010 -0.00005 0.00000 -0.00007 0.00002 -0.00003 0.00013 0.00032 -0.00028 -0.00002 -0.00006 0.00006 -0.00002 0.00006 -0.00005 0.00003 0.00013 0.00016 -0.00012 -0.00008 -0.00009 0.00000 -0.00009 0.00004 -0.00014 -0.00001 0.00001 0.00019 -0.00005 0.00000 -0.00003 0.00000 0.00006 0.00002 -0.00017 0.00005 0.00012 -0.00002 0.00005 -0.00008 0.00001 0.00003 0.00001 -0.00001 0.00013 -0.00016 0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00006 0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00010 0.00005 -0.00014 -0.00067 -0.00052 -0.00055 0.00032 0.00047 0.00044 0.00081 0.00077 -0.00014 -0.00018 -0.00015 -0.00014 -0.00025 0.00287 0.00288 0.00276 0.00189 0.00138 -0.00102 -0.00153 -0.00040 -0.00035 0.00005 0.00060 -0.00017 -0.00022 -0.00043 0.00066 0.00031 -0.00025 0.00065 -0.00045 0.00065 0.00024 0.00033 -0.00008 0.00069 0.00028 -0.00028 -0.00033 -0.00015 0.00011 0.00006 0.00024 -0.00033 -0.00038 -0.00019 -0.00038 -0.00035 -0.00035 -0.00060 -0.00057 -0.00058 -0.00025 -0.00021 -0.00022 -0.00165 -0.00158 -0.00153 -0.00167 -0.00160 -0.00155 -0.00152 -0.00145 -0.00140 0.00049 0.00039 0.00038 0.00054 0.00044 0.00042 0.00048 0.00038 0.00036 -0.00012 -0.00014 0.00028 0.00025 0.00019 0.00002 -0.00022 -0.00039 -0.00013 -0.00009 -0.00011 -0.00021 -0.00017 -0.00018 -0.00024 -0.00020 -0.00022 0.00015 0.00025 0.00020 0.00038 0.00048 0.00043 0.00028 0.00039 0.00034 -0.00015 -0.00008 -0.00013 -0.00005 0.00003 0.00002 0.00020 0.00019 -0.00004 0.00003 -0.00011 -0.00004 0.00010 0.00003 0.00011 0.00004 -0.00017 -0.00028 -0.00002 0.00003 -0.00021 0.00007 0.00002 0.00002 0.00005 -0.00015 -0.00004 -0.00011 0.00002 0.00008 0.00002 0.00008 -0.00004 0.00007 0.00003 0.00002 -0.00002 0.00005 -0.00001 0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00005 -0.00003 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00008 0.00013 -0.00002 0.00010 0.00010 -0.00016 -0.00009 0.00005 0.00006 -0.00019 -0.00012 -0.00006 0.00018 0.00017 0.00001 -0.00010 0.00015 -0.00008 -0.00009 -0.00004 0.00016 0.00036 -0.00030 -0.00004 -0.00011 0.00011 0.00006 -0.00001 -0.00003 -0.00001 0.00006 0.00011 -0.00009 -0.00003 -0.00007 0.00002 -0.00007 0.00000 -0.00013 0.00002 -0.00002 0.00020 -0.00008 -0.00003 -0.00005 0.00002 0.00009 0.00005 -0.00011 0.00004 0.00007 -0.00003 -0.00001 -0.00006 0.00001 0.00009 0.00001 0.00002 -0.00001 -0.00014 0.00006 0.00006 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00004 -0.00001 -0.00009 0.00006 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00006 0.00002 -0.00008 -0.00046 -0.00048 -0.00039 0.00021 0.00020 0.00028 0.00064 0.00038 -0.00001 -0.00027 -0.00180 -0.00173 -0.00195 -0.00004 0.00004 -0.00018 0.00155 0.00050 -0.00015 -0.00120 -0.00077 -0.00048 -0.00031 0.00082 -0.00014 -0.00041 -0.00099 0.00119 0.00094 -0.00021 0.00127 -0.00091 0.00044 0.00012 0.00027 -0.00005 0.00052 0.00020 -0.00005 -0.00008 0.00009 0.00015 0.00013 0.00030 -0.00019 -0.00021 -0.00005 -0.00050 -0.00045 -0.00046 -0.00067 -0.00062 -0.00063 -0.00032 -0.00028 -0.00029 -0.00160 -0.00161 -0.00154 -0.00154 -0.00155 -0.00148 -0.00143 -0.00143 -0.00136 -0.00028 -0.00037 -0.00040 -0.00021 -0.00029 -0.00032 -0.00021 -0.00029 -0.00032 -0.00009 -0.00006 0.00021 0.00024 0.00016 -0.00002 -0.00017 -0.00035 -0.00081 -0.00083 -0.00087 -0.00087 -0.00089 -0.00093 -0.00083 -0.00085 -0.00089 0.00003 0.00011 0.00004 0.00019 0.00027 0.00020 0.00016 0.00024 0.00017 -0.00010 -0.00005 -0.00013 -0.00007 0.00001 0.00001 0.00019 0.00019 -0.00006 -0.00001 -0.00011 -0.00006 0.00010 0.00005 0.00010 0.00005 3.45072 2.81620 2.58422 1.93228 2.80012 2.57533 1.93256 2.57335 2.60127 2.64316 2.53237 2.62148 2.54396 2.92771 2.93145 2.94113 2.93846 2.92409 2.09099 2.67668 2.68100 2.91779 2.09623 2.08996 2.91801 2.08857 2.10015 2.08672 2.08183 2.08627 2.09142 2.08834 2.08314 2.09036 2.08876 2.08805 2.08954 2.08841 2.08841 2.67213 2.06842 2.66605 2.07166 2.66937 2.07156 2.67290 2.07115 2.07077 2.21540 2.07311 1.99374 2.17821 2.08828 2.01643 2.00938 1.97543 1.97486 1.92994 1.90999 1.84480 1.97755 1.88874 1.90788 1.92580 1.89910 1.85875 1.98033 1.88328 1.91267 2.12691 2.08932 2.06465 1.98293 1.90589 1.87567 1.92355 1.90227 1.86961 1.98485 1.88749 1.90249 1.90863 1.92335 1.85203 1.90620 1.92844 1.94004 1.89905 1.88020 1.90884 1.93293 1.93810 1.91609 1.90508 1.88937 1.88087 2.10669 1.99967 2.17681 1.93272 1.96028 1.93016 1.88501 1.87791 1.87467 1.93304 1.94880 1.93810 1.87477 1.88286 1.88353 2.10917 2.09913 2.07481 2.11270 2.08317 2.08709 2.04241 2.06262 2.17814 2.10075 2.08825 2.09419 2.09812 2.08989 2.09518 2.08096 2.10132 2.10090 2.01914 2.01263 2.25141 1.06137 -1.12887 3.10161 -2.12946 1.96349 -0.08922 -0.01092 3.13756 -3.10518 0.04329 -1.47555 2.62436 0.56397 1.63979 -0.54349 -2.60388 3.12597 -0.02089 0.00966 -3.13719 -3.10928 0.02470 3.10666 -0.02928 3.12718 -0.00721 3.13086 -0.00918 -3.12036 0.01553 -3.13476 0.00529 -2.57099 0.64475 -0.41939 2.79635 1.69930 -1.36814 -0.92212 1.16622 -2.99433 -3.08466 -0.99631 1.12632 1.09062 -3.10422 -0.98158 1.07618 -1.04344 -3.12157 -3.13913 1.02444 -1.05369 -0.97795 -3.09757 1.10749 2.96301 -1.16523 0.85713 -1.18393 0.97102 2.99338 0.93878 3.09373 -1.16710 -1.11382 3.04585 1.03966 3.01839 0.89488 -1.11131 0.91219 -1.21132 3.06567 -3.07276 0.08135 -0.00431 -3.13338 3.07682 -0.08748 0.00674 3.12563 -0.97334 1.13571 -3.05341 -3.11862 -1.00957 1.08450 1.11751 -3.05663 -0.96257 -1.05778 1.03072 3.13377 1.05394 -3.14075 -1.03769 3.08334 -1.11135 0.99171 0.00139 -3.13848 3.13063 -0.00923 -0.00625 3.13279 -3.12509 0.01396 -0.00076 -3.13990 3.13910 -0.00004 0.00316 -3.14089 -3.13588 0.00326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000022 0.006717 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.149620e-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 R43 R44 R45 R46 R47 R48 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 18 18 20 20 21 21 22 23 7 14 35 8 19 36 14 19 14 23 19 23 9 12 13 10 11 24 17 18 15 25 26 16 27 28 29 30 31 32 33 34 37 38 39 40 41 42 20 43 21 44 22 45 22 46 47 1.8261 1.4904 1.3675 1.0225 1.4819 1.3628 1.0227 1.3617 1.3765 1.3988 1.3401 1.3873 1.3462 1.5492 1.5512 1.5563 1.555 1.5473 1.1065 1.4164 1.4187 1.544 1.1093 1.106 1.5442 1.1052 1.1113 1.1042 1.1017 1.104 1.1067 1.1051 1.1024 1.1062 1.1053 1.105 1.1057 1.1051 1.1051 1.4141 1.0946 1.4108 1.0963 1.4126 1.0962 1.4145 1.096 1.0958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 7 7 14 8 8 19 14 14 19 2 2 2 9 9 12 3 3 3 10 10 11 7 7 17 8 8 8 15 15 25 8 8 8 16 16 27 7 7 7 29 29 30 7 7 7 32 32 33 2 2 4 10 10 10 37 37 38 11 11 11 40 40 41 9 9 20 9 9 21 3 3 4 17 17 22 18 18 22 20 20 21 1 1 5 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 35 35 19 36 36 19 23 23 9 12 13 12 13 13 10 11 24 11 24 24 17 18 18 15 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 5 5 37 38 39 38 39 39 40 41 42 41 42 42 20 43 43 21 44 44 4 6 6 22 45 45 22 46 46 21 47 47 5 6 6 126.9382 118.7726 114.2344 124.7965 119.6439 115.5419 115.1341 113.1807 113.1475 110.5882 109.4413 105.703 113.2945 108.2073 109.3128 110.3458 108.8018 106.5034 113.4699 107.9061 109.579 121.8421 119.7266 118.2983 113.6197 109.193 107.4647 110.2118 108.9933 107.1214 113.7197 108.1388 109.0096 109.3581 110.2041 106.1122 109.2214 110.4913 111.1639 108.8068 107.7285 109.3567 110.753 111.0467 109.7868 109.1517 108.2478 107.7634 120.7106 114.57 124.718 110.7383 112.3167 110.5933 108.003 107.5914 107.4102 110.7543 111.6583 111.0526 107.413 107.8765 107.9172 120.8467 120.2709 118.8786 121.0465 119.3592 119.5818 117.0265 118.1759 124.7971 120.3628 119.6479 119.9892 120.2143 119.7415 120.0441 119.2303 120.3971 120.3725 115.685 115.3141 129.0009 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 35 35 35 7 7 35 35 19 19 19 36 36 36 8 8 36 36 19 19 14 14 23 23 14 14 23 23 19 19 2 2 12 12 13 13 2 2 2 9 9 9 13 13 13 2 2 2 9 9 9 12 12 12 3 3 3 11 11 11 24 24 24 3 3 3 10 10 10 24 24 24 7 7 18 18 7 7 17 17 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 43 43 9 9 44 44 17 17 45 45 18 18 46 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 7 7 7 14 14 14 14 8 8 8 8 8 8 19 19 19 19 14 14 19 19 14 14 23 23 19 19 23 23 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 12 13 9 12 13 4 5 4 5 10 11 24 10 11 24 4 6 4 6 2 5 3 6 2 4 1 6 3 4 1 5 17 18 17 18 17 18 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 15 25 26 15 25 26 15 25 26 16 27 28 16 27 28 16 27 28 20 43 20 43 21 44 21 44 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 22 45 22 45 22 46 22 46 21 47 21 47 20 47 20 60.8387 -64.6519 177.7315 -122.021 112.4884 -5.1282 -0.6619 179.7473 -177.9131 2.4961 -84.4395 150.4636 32.4244 93.9551 -31.1418 -149.1811 179.0156 -1.2255 0.562 -179.679 -178.1044 1.4428 178.0164 -1.7249 179.1825 -0.3895 179.442 -0.5945 -178.8368 0.9017 -179.6814 0.3549 -147.3318 36.9346 -24.0445 160.2219 97.3331 -78.4005 -52.8305 66.824 -171.5676 -176.7466 -57.0921 64.5163 62.4991 -177.8464 -56.2379 61.6893 -59.7586 -178.8263 -179.8204 58.7317 -60.336 -56.0136 -177.4615 63.4708 169.8594 -66.6707 49.1979 -67.7459 55.7241 171.5926 53.8696 177.3395 -66.792 -63.8012 174.5353 59.5908 172.9529 51.2894 -63.6551 52.2767 -69.3868 175.6687 -176.0511 4.6648 -0.2588 -179.5429 176.2797 -5.011 0.3957 179.105 -55.7215 65.1193 -174.8975 -178.6337 -57.7929 62.1903 64.076 -175.0832 -55.1 -60.6084 59.0493 179.5494 60.3751 -179.9672 -59.4671 176.6532 -63.6891 56.811 0.0855 -179.8188 179.3794 -0.5249 -0.3589 179.4952 -179.0654 0.7888 -0.04 -179.9026 179.8639 0.0013 0.1749 -179.9624 -179.6788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 0 0 0 309.6683999999998 AuxInfo=1/0/N:15,16,12,13,10,11,22,20,21,17,18,9,8,23,19,14,7,1,3,6,5,4,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:47ClNNN2N2N2CCC3CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s7;s8;s8;s7;s7;s2s4s5;s10;s11;s9;s9;s3s4s6;s17;s18;s20s21;s1s5s6;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;s15;s15;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.969324 0.000000 5.020555 4.747318 0.000000 4.468166 2.403450 2.346485 0.000000 2.626685 2.344327 4.136079 2.457702 0.000000 2.626331 4.148207 2.394254 2.465315 2.432032 0.000000 6.403252 1.505158 5.168114 2.964997 3.783773 5.210754 0.000000 5.303177 6.122876 1.494570 3.757760 5.125655 2.884035 6.646387 0.000000 6.878107 2.491316 4.959117 3.107365 4.391398 5.390761 1.532477 6.409321 0.000000 5.809457 6.811674 2.467539 4.516369 5.792749 3.608587 7.322663 1.545596 7.320726 0.000000 6.614457 7.087958 2.466832 4.722693 6.343296 4.218361 7.403917 1.541966 6.874123 2.559127 0.000000 6.877022 2.464675 5.021516 3.123031 4.379326 5.419498 1.534398 6.482548 2.563453 6.869955 7.283112 0.000000 7.337073 2.441464 6.697086 4.445973 4.741332 6.537337 1.541664 8.167065 2.487598 8.833652 8.925737 2.521553 0.000000 3.918105 1.373984 3.585307 1.378780 1.409632 2.776742 2.556578 4.868540 3.118932 5.581655 5.936145 3.111009 3.773822 0.000000 6.332485 8.151600 3.823421 5.894543 6.860112 4.531844 8.769305 2.541194 8.756799 1.524675 3.167092 8.362139 10.269064 6.861448 0.000000 6.657465 7.055993 3.057869 4.882179 6.351410 4.446787 7.377636 2.547244 6.616935 3.913960 1.524486 7.552615 8.826449 5.972293 4.457752 0.000000 7.950990 3.726841 5.143534 3.769379 5.540860 6.133580 2.553636 6.555204 1.401370 7.412807 6.782122 2.915631 3.411275 4.184944 8.880096 6.584212 0.000000 6.616810 2.890540 5.238389 3.511747 4.338809 5.373672 2.543465 6.568732 1.404440 7.691476 6.954442 3.842568 3.196973 3.350059 9.022627 6.411935 2.418347 0.000000 3.906720 3.632682 1.369032 1.392901 2.767253 1.399689 4.354220 2.521211 4.382868 3.364047 3.684432 4.422908 5.816761 2.348222 4.630373 3.976804 4.925793 4.577809 0.000000 8.683330 4.859537 5.575458 4.620025 6.442715 6.771904 3.839952 6.844083 2.429725 7.856237 6.769525 4.303001 4.588044 5.165214 9.251198 6.346926 1.398770 2.791269 5.564129 0.000000 7.479376 4.251279 5.660157 4.410000 5.442194 6.089822 3.832492 6.854080 2.431522 8.116415 6.939356 4.976278 4.431417 4.513744 9.384837 6.165848 2.793273 1.396842 5.255960 2.416083 0.000000 8.474756 5.075140 5.822476 4.899136 6.404759 6.755204 4.344201 6.990438 2.812359 8.198075 6.849314 5.166249 5.010030 5.306245 9.498292 6.133557 2.424844 2.423377 5.716199 1.397108 1.398497 0.000000 1.721925 3.559878 3.589819 2.746270 1.355925 1.361497 4.884353 4.242724 5.295950 4.888838 5.544875 5.302422 5.997533 2.332004 5.773727 5.627025 6.291352 5.185761 2.323865 7.056966 6.090130 6.971805 0.000000 4.557612 6.222974 2.141662 4.012277 4.851857 2.459759 6.960553 1.126144 6.761323 2.190831 2.194745 6.980092 8.428807 4.890684 2.706897 2.723849 7.099445 6.732138 2.645768 7.389013 7.034149 7.359420 3.773279 0.000000 6.746447 7.104552 2.797238 4.808271 6.415870 4.419811 7.403454 2.194865 7.364046 1.105747 2.751602 6.777223 8.919530 5.991140 2.172217 4.226438 7.260934 7.884277 3.875470 7.681354 8.269655 8.176566 5.673342 3.114587 0.000000 5.202438 6.277065 2.599043 4.158689 5.177935 3.189382 6.891028 2.176697 7.113959 1.111275 3.499235 6.379424 8.350280 5.060644 2.161749 4.716235 7.340707 7.558304 3.086239 7.968010 8.165624 8.361740 4.313495 2.587638 1.768656 0.000000 7.145057 8.102790 3.415353 5.726170 7.192309 4.920659 8.472166 2.165751 7.980191 2.702107 1.110401 8.302440 9.998973 6.902697 2.747966 2.166619 7.880018 8.047315 4.591143 7.845188 8.010364 7.911225 6.267104 2.589025 2.909469 3.768229 0.000000 7.369541 7.185926 2.681008 4.835181 6.773757 4.837121 7.285683 2.194808 6.708472 2.866548 1.107207 7.014715 8.807721 6.155835 3.674781 2.171270 6.404395 6.954001 4.026319 6.353794 6.904492 6.610772 6.136354 3.119876 2.616196 3.790262 1.762098 0.000000 6.726347 2.650496 5.455230 3.542217 4.333126 5.546789 2.189972 6.849425 3.513840 7.060907 7.818052 1.096133 2.835118 3.292281 8.505266 8.203619 4.004276 4.678300 4.737969 5.394338 5.910158 6.212756 5.286408 7.289039 7.013027 6.416769 8.783574 7.608501 0.000000 6.577807 2.798118 4.066376 2.497498 4.252840 4.788228 2.187009 5.504328 2.786431 5.848257 6.279974 1.102161 3.488897 2.941987 7.356369 6.660943 2.922261 4.010596 3.656558 4.186816 5.005161 5.081655 4.928255 6.092416 5.703344 5.420192 7.278833 5.973073 1.764523 0.000000 7.967536 3.430668 5.781330 4.069280 5.457721 6.432093 2.191416 7.234914 2.897519 7.591374 7.896568 1.094152 2.742593 4.165620 9.105579 8.167472 2.825617 4.278110 5.348081 4.170083 5.262327 5.223340 6.378854 7.827902 7.367293 7.166606 8.919134 7.498095 1.765999 1.774823 0.000000 7.373696 2.732884 7.166081 4.878951 4.858026 6.810861 2.204434 8.610943 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6.915813 1.106488 6.707530 2.168023 2.183116 7.012770 8.383669 4.855167 2.769953 2.780260 7.131554 6.620877 2.645451 7.451250 6.960378 7.374439 3.789172 0.000000 6.499004 6.941802 2.793535 4.706314 6.193097 4.197398 7.324602 2.186927 7.363836 1.109285 2.805005 6.748878 8.844579 5.817458 2.190419 4.284041 7.418375 7.848879 3.757689 7.940707 8.342170 8.391561 5.410211 3.084931 0.000000 4.841615 6.154668 2.626412 4.100642 4.932182 2.888911 6.870126 2.161800 7.129362 1.105952 3.515065 6.485260 8.318313 4.907603 2.172229 4.746494 7.521212 7.482674 2.976656 8.200276 8.161668 8.506849 3.986838 2.511194 1.782129 0.000000 7.196585 8.073493 3.408293 5.722573 7.193777 4.924161 8.468224 2.163453 8.000214 2.750900 1.105220 8.336320 10.007662 6.885535 2.788641 2.176549 7.991372 8.038496 4.605082 8.023650 8.068456 8.064829 6.259696 2.556659 3.017473 3.787220 0.000000 7.444339 7.190301 2.697612 4.859436 6.799016 4.849380 7.320180 2.179344 6.804885 2.863956 1.111343 7.035885 8.866268 6.169687 3.648539 2.192006 6.590455 7.062641 4.057884 6.647146 7.114433 6.915022 6.137892 3.094240 2.625555 3.798839 1.771535 0.000000 6.820230 2.665319 5.567776 3.632550 4.362474 5.613668 2.180272 6.944305 3.530229 7.157166 7.890831 1.104244 2.780755 3.354136 8.645937 8.246771 4.054944 4.705291 4.819354 5.464617 5.962242 6.286757 5.309400 7.391390 7.005365 6.569755 8.867673 7.657020 0.000000 6.659343 2.796062 4.141198 2.561637 4.265516 4.817677 2.194655 5.552975 2.827436 5.918431 6.306797 1.101665 3.501699 2.976207 7.456749 6.639785 3.023858 4.056703 3.703988 4.314561 5.091526 5.205018 4.920213 6.134789 5.687007 5.551635 7.319105 5.989606 1.793703 0.000000 8.062195 3.446801 5.858945 4.129339 5.481330 6.472147 2.204963 7.293352 2.896636 7.699982 7.927092 1.104026 2.758719 4.211905 9.240969 8.114261 2.832732 4.292919 5.397814 4.191817 5.290248 5.257148 6.384260 7.867629 7.407182 7.342879 8.968776 7.535410 1.783448 1.799666 0.000000 7.319351 2.693071 7.132833 4.842911 4.760824 6.731375 2.206294 8.561167 3.492908 9.055039 9.486640 2.753096 1.106736 4.016093 10.509705 9.500669 4.400316 4.228922 6.145733 5.658695 5.525442 6.140733 6.040941 8.780498 9.093419 8.451879 10.515680 9.413440 2.540881 3.784093 3.042908 0.000000 7.287339 2.680552 7.058744 4.800414 4.733881 6.676111 2.208807 8.482547 2.755769 9.262248 9.260628 3.508014 1.105112 3.986155 10.688810 8.984665 3.846232 2.966475 6.086758 4.810255 4.139594 4.938661 6.000300 8.590306 9.405679 8.784188 10.317688 9.286128 3.781364 4.366583 3.796128 1.802400 0.000000 8.389996 3.398968 7.269688 5.139751 5.713771 7.361927 2.190661 8.749120 2.748846 9.415734 9.412398 2.797973 1.102370 4.670608 10.923833 9.260096 3.242061 3.619234 6.514361 4.352299 4.641084 4.953353 6.906893 9.073719 9.348030 9.000381 10.496211 9.225570 3.183962 3.793866 2.568359 1.790010 1.783209 0.000000 4.934773 1.022501 5.545593 3.253535 2.393552 4.593569 2.175759 6.847707 3.266903 7.436185 7.929433 3.192259 2.480213 2.015819 8.770126 7.910575 4.594520 3.467072 4.326846 5.720229 4.857725 5.836633 3.721668 6.833309 7.734046 6.785528 8.889279 8.108267 3.108818 3.674821 4.093326 2.467214 2.502160 3.570792 0.000000 5.940168 4.740903 1.022651 2.448100 4.639891 3.263289 4.890667 2.177351 4.548973 3.080078 2.624697 4.685627 6.444615 3.798723 4.504863 3.099721 4.587339 4.943906 2.026019 5.012349 5.338949 5.377175 4.306866 2.972252 3.027022 3.333952 3.670955 2.468088 5.309812 3.689591 5.316092 6.959900 6.887307 6.880560 5.679881 0.000000 5.620234 8.157281 4.135947 6.038662 6.582224 4.215255 8.978175 2.826115 8.998348 2.194804 3.561433 8.813996 10.436683 6.812041 1.106184 4.663494 9.386180 9.054406 4.691688 9.801636 9.480716 9.851474 5.353650 2.547140 3.112006 2.547129 3.123790 4.261470 8.988132 7.879107 9.676744 10.662136 10.744034 11.155878 8.733747 4.925616 0.000000 7.134150 8.819404 4.311696 6.522926 7.621556 5.252634 9.385429 2.922475 9.254994 2.214005 2.962922 9.050170 10.914660 7.547460 1.105333 4.303011 9.374031 9.440278 5.281850 9.666469 9.728018 9.843500 6.530564 3.196886 2.550072 3.109559 2.232469 3.338012 9.340846 8.014380 9.766040 11.221984 11.318951 11.492904 9.539628 4.790288 1.789189 0.000000 6.611652 8.637350 4.669623 6.526349 7.292391 5.090059 9.322060 3.544980 9.486067 2.192040 4.216306 8.859687 10.788733 7.372601 1.104959 5.627719 9.741358 9.794641 5.325686 10.271204 10.318634 10.554096 6.197806 3.765076 2.551911 2.486304 3.795229 4.501600 8.939707 7.872841 9.641279 10.921058 11.259924 11.435749 9.255894 5.259156 1.784207 1.781454 0.000000 6.550742 7.278025 3.460845 5.206101 6.424861 4.501144 7.737502 2.860725 7.001944 4.264752 2.194819 8.067047 9.159982 6.173148 4.636616 1.105746 7.165699 6.622913 4.249012 6.975733 6.414212 6.601843 5.616893 2.604072 4.811953 4.943547 2.528104 3.113135 8.729402 7.233611 8.738316 9.818270 9.215365 9.688781 8.020155 3.788299 4.476418 4.445463 5.740308 0.000000 6.780478 6.231055 2.731443 4.190015 5.928335 4.378245 6.411165 2.862348 5.542107 4.344039 2.205778 6.677173 7.846286 5.310858 5.214122 1.105146 5.513859 5.331548 3.604707 5.287996 5.096005 5.076540 5.434594 3.112916 4.589740 4.949289 3.107936 2.578634 7.461390 5.851773 7.225493 8.579670 7.987506 8.247535 7.091027 2.610505 5.340479 5.114989 6.247471 1.781969 0.000000 8.068435 7.992298 4.022253 5.862677 7.564704 5.731546 8.142342 3.544656 7.245401 4.784926 2.198148 8.288284 9.590018 7.026270 5.224551 1.105147 7.053702 7.050228 5.114127 6.666996 6.662250 6.463282 6.908470 3.806719 4.948255 5.659467 2.526443 2.525744 9.066846 7.391483 8.770539 10.324143 9.754014 9.938989 8.856641 3.913603 5.399408 4.758241 6.266066 1.787249 1.787226 0.000000 8.561753 4.120572 5.480622 4.174711 6.038437 6.598681 2.811570 6.879933 2.183453 7.620548 7.131030 2.601937 3.620691 4.648140 9.135012 7.008061 1.094588 3.433583 5.335010 2.166265 3.912473 3.434917 6.769709 7.485682 7.320484 7.547032 8.215694 6.690807 3.668528 2.641338 2.155025 4.419023 4.283899 3.265426 4.962471 4.730025 9.572937 9.455297 9.727554 7.710540 6.022755 7.477274 0.000000 5.982823 2.568698 5.369143 3.524386 3.723180 5.047430 2.753959 6.646689 2.177077 7.746620 7.267089 4.219924 3.256366 3.025815 9.048498 6.709118 3.428692 1.096261 4.497665 3.910412 2.172389 3.439351 4.621634 6.584651 8.070107 7.463721 8.290397 7.494933 4.844488 4.461217 4.807450 4.095302 2.755701 3.901633 2.876340 5.322735 8.972474 9.562002 9.809613 6.785366 5.719082 7.469815 4.343820 0.000000 9.823651 5.875450 6.272248 5.552083 7.514263 7.706525 4.766596 7.460620 3.449611 8.505014 7.236617 4.992819 5.464618 6.204231 9.885054 6.682041 2.175971 3.910462 6.433747 1.096228 3.434822 2.178329 8.064086 8.020959 8.236319 8.708889 8.279835 6.798920 6.088458 4.865502 4.631463 6.461271 5.742616 5.045424 6.709855 5.444167 10.285880 9.968047 10.650463 7.405099 5.663823 6.834295 2.484981 5.006610 0.000000 7.686904 4.921568 6.178449 5.087293 5.826680 6.433570 4.740618 7.248485 3.451412 8.621664 7.371118 6.004677 5.238361 5.110696 9.808081 6.366187 3.914063 2.173906 5.763395 3.434686 1.096011 2.180422 6.375009 7.189572 8.912746 8.641452 8.354076 7.592142 6.869789 6.056535 6.324958 6.252957 4.721533 5.485810 5.363103 5.969306 9.732307 10.071238 10.729053 6.434297 5.338122 6.823148 5.008457 2.495769 4.344898 0.000000 9.471515 6.196044 6.598721 5.936524 7.448770 7.650681 5.497267 7.640866 3.950149 8.980026 7.358583 6.309696 6.105073 6.402084 10.210814 6.351318 3.446824 3.443802 6.629652 2.182352 2.183775 1.095811 7.918243 7.892240 8.996080 9.215916 8.350574 7.259125 7.364658 6.224531 6.273335 7.199867 5.931032 5.949173 6.883068 6.031369 10.368916 10.271093 11.130680 6.767211 5.308401 6.477402 4.338753 4.345248 2.514991 2.517257 0.000000 0.2751355 0.1530956 0.1176092 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= 277 277 277 277 277 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 90654 LenC2= 15591 LenP2D= 47677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.05D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 276 276 276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1394.19411297268 -1394.29368210891 -0.099569136233 -1394.65839756173 -0.364715452817 -1394.67495085244 -0.016553290712 -1394.70137282828 -0.026421975842 -1394.70502780656 -0.003654978280 -1394.70519092837 -0.000163121811 -1394.70520895418 -0.000018025810 -1394.70521457721 -0.000005623030 -1394.70529952130 -0.000084944092 -1394.70529997848 -0.000000457181 -1394.70529979456 0.000000183919 -1394.70530017479 -0.000000380226 -1394.70530020040 -0.000000025612 -1394.70530020143 -0.000000001023 -1394.70530020157 -0.000000000150 -1394.70530020157 0.000000000007 -1394.70530020 17 1.389116389784e+03 -7.411432617199e+03 2.555173594596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.88906311e-01 1.33847811e+00 -9.92840542e-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 44 45 46 47 17 7 7 7 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 1 1 1 1 -0.019467752 -0.026948098 0.021123489 -0.000180747 0.007944004 -0.002957667 -0.010440078 -0.008398417 0.015227067 0.000777891 -0.005937499 0.004111748 0.001516040 0.003234831 -0.002023312 0.002102434 0.007598907 -0.004839553 -0.007105576 -0.009718286 0.004527836 0.005133007 -0.002237291 -0.004683342 -0.003363213 -0.007172839 -0.004754638 0.001671363 -0.009051634 -0.000447696 -0.007747685 -0.000231918 0.000811298 -0.007165108 0.004958446 -0.007274926 0.005679244 -0.000657616 -0.000966716 -0.016316652 -0.001468259 0.005160922 -0.006891393 -0.001599989 -0.002106950 0.003112972 0.004069976 0.004681375 0.000905125 0.001093797 -0.006519420 0.001045019 -0.004712742 0.003986488 0.013978752 -0.011801952 0.001399933 0.001063987 0.007282215 -0.005548275 0.000271826 -0.000645701 0.009172172 0.000777262 0.009460373 0.004602145 0.028424112 0.036697163 -0.029535486 0.007211278 0.004539297 -0.011109268 0.001458448 0.003122080 -0.000216060 -0.000126160 0.002299392 0.002434130 0.002566148 -0.001003656 0.000677118 0.001913807 -0.001205428 -0.002787068 0.001900207 -0.006329581 0.000814780 -0.000185191 0.000406819 0.002337986 0.005953627 0.002364521 -0.003393443 -0.002486032 -0.006502900 -0.003593068 -0.000246160 0.000156089 0.006295037 0.000854182 0.003185134 -0.002014312 -0.004931446 0.000938155 0.000784245 0.004002040 -0.001710602 -0.000181255 0.000112726 -0.003222166 0.004208478 -0.002636432 0.005360422 0.000792732 -0.003452331 -0.001323338 -0.004391933 -0.003201309 -0.003012802 0.003453048 0.005039795 -0.001459688 -0.000802478 -0.000538129 0.006394520 0.001118622 -0.000617225 -0.000393316 -0.003424687 -0.001396302 -0.004197631 0.001198168 0.000523494 0.004549456 -0.002809971 0.000049529 0.000275113 0.004945863 0.000450607 0.005012637 0.002516843 0.036697163 0.007413334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1394.71613466960 -1394.71616131953 -0.000026649931 -1394.71624724943 -0.000085929903 -1394.71624519748 0.000002051946 -1394.71624822832 -0.000003030833 -1394.71624818967 0.000000038646 -1394.71624825956 -0.000000069892 -1394.71624826190 -0.000000002337 -1394.71624826208 -0.000000000185 -1394.71624826208 0.000000000000 -1394.71624826215 -0.000000000066 -1394.71624826 11 1.388747796964e+03 -7.390753741110e+03 2.544947113614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V -100.690444 -14.030546 -14.029171 -14.003150 -14.001984 -13.999185 -10.015750 -10.013983 -10.013557 -9.968936 -9.939261 -9.917072 -9.907352 -9.906442 -9.905976 -9.904964 -9.903084 -9.902848 -9.902036 -9.892873 -9.888528 -9.886375 -9.883776 -9.169525 -6.995335 -6.982105 -6.980664 -0.956940 -0.893069 -0.870168 -0.821728 -0.807770 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561.964255 1.388747796964D+03 PT5507.200S 2017-10-17T17:20:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl N N N 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 H H H H 0.040484 -0.401410 -0.361254 -0.132802 -0.044492 -0.037601 0.185908 0.033427 0.515448 -0.385328 -0.424365 -0.771613 -0.775270 0.086613 -0.706977 -0.692371 -0.406884 -0.397231 0.105145 -0.253835 -0.247476 -0.250394 -0.306683 0.233359 0.190021 0.228874 0.212097 0.194290 0.231859 0.273892 0.206735 0.225931 0.238385 0.244838 0.328707 0.315027 0.227290 0.209443 0.222740 0.221025 0.229152 0.217209 0.237532 0.252940 0.226266 0.229838 0.231513 0.00000 -13.99919 -10.01575 -10.01398 -10.01356 -9.96894 -9.93926 -9.91707 -9.90735 -9.90644 -9.90598 -9.90496 -9.90308 -9.90285 -9.90204 -9.89287 -9.88853 -9.88637 -9.88378 -9.16953 -6.99534 -6.98210 -6.98066 -0.95694 -0.89307 -0.87017 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 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-0.19474 -0.23656 1.17431 0.81421 0.72586 0.62196 0.85544 0.92181 0.87657 0.05563 0.18772 0.14068 1.17429 0.81421 0.72233 0.63498 0.91715 0.85526 0.88741 0.20279 0.09869 0.12539 1.17423 0.81426 0.72348 0.71716 0.93399 0.93001 0.85099 0.21543 0.23864 0.14081 1.17425 0.81420 0.72425 0.71849 0.86885 0.90765 0.93144 0.15582 0.21580 0.23781 1.17441 0.81424 0.78475 0.23276 0.87468 0.86018 0.80622 0.00695 0.20155 0.17168 1.17425 0.81438 0.72439 0.68851 0.86625 0.91868 0.91971 0.13887 0.22695 0.22928 1.17425 0.81437 0.72386 0.68729 0.91124 0.91225 0.88117 0.20697 0.20740 0.16359 1.17437 0.81403 0.74983 0.56338 0.77015 0.90949 0.93991 0.24727 0.03815 0.19984 1.17437 0.81402 0.75036 0.55363 0.76666 0.93276 0.91831 0.23781 0.16567 0.07606 1.17441 0.81427 0.78655 0.22043 0.87552 0.86163 0.80507 0.12612 0.05650 0.18400 1.17441 0.81412 0.75367 0.53434 0.75852 0.92623 0.91979 0.24625 0.12679 -0.00900 1.17441 0.81412 0.75447 0.53253 0.75583 0.90947 0.93922 0.23967 -0.03137 0.15592 1.17442 0.81416 0.75451 0.53852 0.76100 0.92642 0.91631 0.24432 0.10330 0.01460 1.17442 0.81424 0.76985 0.51626 0.87730 0.84273 0.80249 0.21475 0.12391 0.16559 0.51142 0.25726 0.51320 0.30067 0.51232 0.25392 0.51413 0.26607 0.51312 0.29708 0.51022 0.26748 0.50703 0.22589 0.51234 0.28253 0.50992 0.27189 0.51001 0.25440 0.50971 0.24950 0.48981 0.17847 0.49052 0.19138 0.50958 0.26776 0.51246 0.27891 0.51038 0.26891 0.50995 0.27138 0.51016 0.26669 0.51075 0.27351 0.51820 0.25118 0.51557 0.23546 0.51654 0.26116 0.51631 0.25746 0.51599 0.25593 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 44 45 46 47 Cl N N N 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 H H H H -0.029575 -0.395911 -0.359756 -0.112842 -0.017918 -0.007991 0.163865 0.030978 0.508083 -0.374196 -0.432501 -0.739001 -0.748551 0.072590 -0.701270 -0.682380 -0.406432 -0.389644 0.095498 -0.245115 -0.244277 -0.247571 -0.301549 0.231319 0.186130 0.233758 0.219803 0.189798 0.222300 0.267077 0.205132 0.218190 0.235586 0.240790 0.331718 0.318103 0.222653 0.208634 0.220716 0.218666 0.223149 0.215741 0.230624 0.248967 0.222309 0.226231 0.228073 0.00000 8.01286022e-01 1.51098473e+00 -1.02816705e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0367 3.8405 -2.6133 5.0722 -137.0140 -147.1653 -141.6249 -14.3021 2.1506 5.3011 4.9207 -5.2305 0.3098 -14.3021 2.1506 5.3011 55.9581 106.9289 -12.6136 62.4032 24.3944 -27.8712 44.2658 30.1388 -26.1636 -5.2191 -8050.0810 -3807.1914 -1322.6133 -260.6848 85.5809 -122.4529 180.0072 127.5881 126.0974 -1884.0186 -1509.0487 -852.8021 59.2706 61.3193 -16.2544 0 -1394.7162483 4.101E-9 3.056E-5 3.6584359,-3.8887647,0.2303288,-10.6332479,1.5989187,3.9412318 C01 [X(C17H24Cl1N5)] 0.801286 1.5109847 -1.0281671 @ 0.000008497 0.000016972 -0.000043095 0.000055680 0.000044307 -0.000072413 -0.000100512 0.000009455 -0.000032922 0.000059723 0.000058452 0.000015060 -0.000040593 0.000011664 -0.000052560 0.000016982 -0.000027879 -0.000023757 -0.000049803 -0.000011790 0.000078903 0.000084124 0.000016301 0.000056490 0.000005709 0.000048280 -0.000045880 0.000040597 0.000033415 -0.000013141 -0.000003466 0.000023537 -0.000008256 0.000002096 -0.000029940 -0.000029182 0.000016477 -0.000041893 -0.000004788 0.000015852 -0.000048200 0.000031398 -0.000024828 -0.000003128 0.000025799 0.000000383 -0.000007144 0.000006664 -0.000000785 0.000037955 0.000020969 0.000008284 0.000004050 -0.000012503 -0.000078948 -0.000074407 -0.000048189 -0.000000115 -0.000022693 0.000008992 -0.000002756 0.000006329 -0.000014896 -0.000006081 -0.000017733 -0.000019940 0.000049155 0.000068857 0.000149779 -0.000004666 -0.000012064 0.000004091 -0.000010942 -0.000020288 -0.000000939 0.000003418 -0.000018901 -0.000007376 -0.000004541 0.000011390 -0.000001528 0.000003485 0.000002171 -0.000001043 -0.000002233 0.000003310 0.000004549 -0.000005234 -0.000013415 0.000008930 -0.000013492 -0.000037073 0.000024664 -0.000005890 0.000007152 0.000017771 -0.000008081 0.000003930 -0.000012289 -0.000026621 -0.000007332 0.000010011 -0.000010027 -0.000014889 0.000017900 0.000017525 -0.000004463 0.000007650 0.000005843 0.000010489 -0.000014657 0.000011053 -0.000015740 0.000003764 0.000011960 0.000013661 0.000007303 0.000008844 0.000011275 -0.000016646 -0.000017484 0.000006832 -0.000007672 -0.000002316 -0.000013042 -0.000018794 -0.000002405 0.000005401 0.000033125 -0.000007816 0.000002031 0.000001263 -0.000002577 -0.000011741 0.000000950 0.000001995 0.000006400 -0.000017501 0.000004529 -0.000009862 -0.000016054 309.6683999999998 AuxInfo=1/0/N:15,16,12,13,10,11,22,20,21,17,18,9,8,23,19,14,7,1,3,6,5,4,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:47ClNNN2N2N2CCC3CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s7;s8;s8;s7;s7;s2s4s5;s10;s11;s9;s9;s3s4s6;s17;s18;s20s21;s1s5s6;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;s15;s15;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000189362 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H24ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.6683999999998 0 1 AuxInfo=1/0/N:15,16,12,13,10,11,22,20,21,17,18,9,8,23,19,14,7,1,3,6,5,4,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:47ClNNN2N2N2CCC3CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s7;s8;s8;s7;s7;s2s4s5;s10;s11;s9;s9;s3s4s6;s17;s18;s20s21;s1s5s6;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;s15;s15;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22466.inp" -scrdir="/scratch/" chk=000189362-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 000189362 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 35 14 14 14 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 1 1 1 1 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 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 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 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| 0.000248 0.000055 0.097084 0.024902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.359275e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2062.3425524596 286 660 286 89 89 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 47 47 47 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 0 0 0 0 309.6683999999998 AuxInfo=1/0/N:15,16,12,13,10,11,22,20,21,17,18,9,8,23,19,14,7,1,3,6,5,4,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:47ClNNN2N2N2CCC3CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s7;s8;s8;s7;s7;s2s4s5;s10;s11;s9;s9;s3s4s6;s17;s18;s20s21;s1s5s6;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;s15;s15;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.018601 0.000000 5.051412 4.704607 0.000000 4.530263 2.372029 2.335958 0.000000 2.692943 2.327541 4.107499 2.445531 0.000000 2.692446 4.113974 2.359464 2.449253 2.424615 0.000000 6.451001 1.490421 5.158701 2.958740 3.763144 5.188681 0.000000 5.332098 6.076101 1.481873 3.741552 5.102124 2.863595 6.626739 0.000000 6.974055 2.499081 4.962070 3.122557 4.411600 5.401871 1.549236 6.407149 0.000000 5.612935 6.715283 2.493246 4.473280 5.639333 3.433743 7.298354 1.554990 7.341924 0.000000 6.730250 7.079121 2.463365 4.734547 6.383818 4.264202 7.407924 1.547325 6.903705 2.593980 0.000000 6.963380 2.483299 5.080980 3.178501 4.399727 5.449393 1.551244 6.522101 2.589836 6.924903 7.307533 0.000000 7.349411 2.428819 6.694305 4.441848 4.696677 6.505103 1.556341 8.152850 2.515766 8.807672 8.945768 2.534851 0.000000 3.973398 1.367519 3.551200 1.361744 1.398781 2.748401 2.557570 4.831921 3.148934 5.473779 5.945659 3.156928 3.766170 0.000000 6.202669 8.111533 3.877023 5.903849 6.785226 4.454973 8.784952 2.593427 8.806526 1.544005 3.205972 8.452880 10.281485 6.817453 0.000000 6.975039 7.074915 3.035973 4.906029 6.504880 4.629002 7.354905 2.588617 6.582676 3.975835 1.544166 7.531528 8.822794 6.036227 4.559522 0.000000 8.112022 3.765222 5.250980 3.868213 5.614950 6.225692 2.592645 6.652706 1.416426 7.576624 6.888661 2.968920 3.439717 4.269907 9.057370 6.564086 0.000000 6.701269 2.902990 5.192912 3.496663 4.353751 5.360053 2.567623 6.524587 1.418732 7.655039 6.971977 3.881571 3.236257 3.366301 9.015300 6.388922 2.433997 0.000000 3.962971 3.585939 1.362771 1.376504 2.744917 1.387285 4.331123 2.521497 4.385695 3.301966 3.722654 4.461213 5.792199 2.311149 4.637643 4.066533 5.021063 4.547082 0.000000 8.887370 4.914749 5.728295 4.749451 6.549531 6.909335 3.892100 6.995023 2.461655 8.089654 6.945662 4.373762 4.623536 5.275002 9.490144 6.362707 1.414051 2.814262 5.703414 0.000000 7.615895 4.286970 5.672398 4.448913 5.501816 6.136257 3.874418 6.870379 2.463294 8.160282 7.026317 5.037753 4.473720 4.570487 9.446875 6.179984 2.818093 1.410831 5.287277 2.438736 0.000000 8.671805 5.132952 5.931510 5.005176 6.509239 6.875808 4.401628 7.104100 2.854339 8.373771 7.017406 5.244321 5.055180 5.407897 9.682628 6.169414 2.452400 2.449405 5.829292 1.412583 1.414453 0.000000 1.826132 3.514660 3.535811 2.704206 1.340093 1.346196 4.839339 4.206051 5.289938 4.689064 5.579938 5.301091 5.935919 2.286517 5.669041 5.810801 6.351002 5.169467 2.281463 7.157964 6.128802 7.067627 0.000000 4.649607 6.170283 2.086104 3.981715 4.854742 2.490325 6.915814 1.106488 6.707530 2.168023 2.183115 7.012770 8.383669 4.855168 2.769953 2.780260 7.131554 6.620877 2.645451 7.451250 6.960378 7.374439 3.789173 0.000000 6.499005 6.941803 2.793535 4.706314 6.193098 4.197398 7.324603 2.186927 7.363836 1.109284 2.805006 6.748878 8.844580 5.817459 2.190419 4.284042 7.418376 7.848880 3.757689 7.940708 8.342171 8.391562 5.410211 3.084931 0.000000 4.841615 6.154669 2.626412 4.100642 4.932182 2.888911 6.870127 2.161799 7.129362 1.105952 3.515065 6.485261 8.318313 4.907603 2.172229 4.746495 7.521213 7.482674 2.976656 8.200277 8.161668 8.506849 3.986838 2.511194 1.782129 0.000000 7.196586 8.073493 3.408293 5.722574 7.193778 4.924162 8.468225 2.163452 8.000214 2.750900 1.105221 8.336321 10.007663 6.885535 2.788640 2.176550 7.991372 8.038496 4.605082 8.023651 8.068456 8.064830 6.259696 2.556658 3.017473 3.787220 0.000000 7.444338 7.190301 2.697611 4.859436 6.799016 4.849381 7.320180 2.179344 6.804884 2.863956 1.111343 7.035885 8.866268 6.169686 3.648538 2.192006 6.590455 7.062641 4.057884 6.647146 7.114432 6.915021 6.137892 3.094239 2.625556 3.798839 1.771535 0.000000 6.820231 2.665320 5.567777 3.632550 4.362475 5.613669 2.180272 6.944305 3.530230 7.157165 7.890831 1.104244 2.780756 3.354136 8.645937 8.246771 4.054944 4.705291 4.819354 5.464617 5.962242 6.286757 5.309399 7.391390 7.005365 6.569755 8.867673 7.657020 0.000000 6.659343 2.796062 4.141198 2.561637 4.265516 4.817677 2.194655 5.552975 2.827436 5.918430 6.306797 1.101665 3.501699 2.976206 7.456749 6.639785 3.023858 4.056703 3.703988 4.314562 5.091526 5.205017 4.920212 6.134789 5.687007 5.551635 7.319105 5.989606 1.793703 0.000000 8.062195 3.446801 5.858945 4.129339 5.481330 6.472148 2.204963 7.293352 2.896636 7.699981 7.927092 1.104026 2.758719 4.211904 9.240969 8.114261 2.832732 4.292919 5.397814 4.191817 5.290248 5.257147 6.384259 7.867629 7.407182 7.342879 8.968776 7.535410 1.783449 1.799666 0.000000 7.319350 2.693071 7.132834 4.842911 4.760824 6.731375 2.206294 8.561167 3.492908 9.055039 9.486640 2.753096 1.106737 4.016093 10.509705 9.500669 4.400316 4.228922 6.145733 5.658695 5.525442 6.140733 6.040940 8.780499 9.093419 8.451880 10.515680 9.413440 2.540881 3.784093 3.042909 0.000000 7.287339 2.680552 7.058745 4.800414 4.733881 6.676112 2.208807 8.482547 2.755769 9.262248 9.260628 3.508014 1.105112 3.986155 10.688810 8.984665 3.846232 2.966475 6.086758 4.810255 4.139594 4.938661 6.000299 8.590306 9.405679 8.784188 10.317688 9.286128 3.781364 4.366583 3.796128 1.802399 0.000000 8.389995 3.398967 7.269688 5.139751 5.713771 7.361927 2.190660 8.749119 2.748846 9.415734 9.412397 2.797972 1.102370 4.670607 10.923833 9.260096 3.242060 3.619234 6.514360 4.352299 4.641084 4.953352 6.906892 9.073718 9.348030 9.000380 10.496211 9.225569 3.183962 3.793865 2.568359 1.790010 1.783209 0.000000 4.934773 1.022501 5.545594 3.253535 2.393553 4.593569 2.175760 6.847708 3.266903 7.436185 7.929433 3.192259 2.480213 2.015819 8.770127 7.910576 4.594519 3.467072 4.326846 5.720230 4.857725 5.836632 3.721668 6.833310 7.734047 6.785529 8.889279 8.108267 3.108818 3.674821 4.093326 2.467214 2.502160 3.570791 0.000000 5.940168 4.740904 1.022651 2.448100 4.639891 3.263290 4.890668 2.177351 4.548973 3.080078 2.624697 4.685628 6.444615 3.798723 4.504863 3.099721 4.587340 4.943907 2.026019 5.012349 5.338949 5.377175 4.306866 2.972252 3.027022 3.333953 3.670955 2.468088 5.309812 3.689592 5.316092 6.959901 6.887308 6.880560 5.679882 0.000000 5.620235 8.157282 4.135947 6.038662 6.582225 4.215255 8.978176 2.826115 8.998348 2.194805 3.561433 8.813997 10.436684 6.812042 1.106184 4.663494 9.386181 9.054406 4.691688 9.801637 9.480716 9.851474 5.353650 2.547140 3.112006 2.547129 3.123790 4.261470 8.988132 7.879107 9.676744 10.662137 10.744035 11.155878 8.733748 4.925616 0.000000 7.134151 8.819404 4.311695 6.522926 7.621556 5.252635 9.385430 2.922475 9.254994 2.214005 2.962923 9.050170 10.914660 7.547460 1.105333 4.303012 9.374032 9.440278 5.281850 9.666469 9.728018 9.843500 6.530564 3.196886 2.550071 3.109559 2.232469 3.338012 9.340846 8.014380 9.766040 11.221985 11.318951 11.492904 9.539628 4.790287 1.789190 0.000000 6.611652 8.637350 4.669622 6.526349 7.292391 5.090059 9.322060 3.544979 9.486067 2.192039 4.216306 8.859687 10.788733 7.372601 1.104959 5.627719 9.741358 9.794640 5.325686 10.271204 10.318634 10.554095 6.197806 3.765076 2.551911 2.486304 3.795228 4.501599 8.939707 7.872841 9.641279 10.921058 11.259923 11.435748 9.255894 5.259155 1.784207 1.781453 0.000000 6.550743 7.278025 3.460845 5.206101 6.424861 4.501144 7.737503 2.860725 7.001943 4.264752 2.194818 8.067046 9.159982 6.173148 4.636615 1.105745 7.165699 6.622913 4.249012 6.975733 6.414212 6.601843 5.616893 2.604071 4.811952 4.943547 2.528104 3.113134 8.729401 7.233610 8.738316 9.818269 9.215365 9.688780 8.020155 3.788298 4.476418 4.445463 5.740307 0.000000 6.780478 6.231055 2.731443 4.190016 5.928336 4.378246 6.411165 2.862349 5.542107 4.344039 2.205777 6.677174 7.846286 5.310858 5.214122 1.105146 5.513859 5.331548 3.604708 5.287997 5.096005 5.076540 5.434595 3.112916 4.589741 4.949289 3.107936 2.578634 7.461390 5.851773 7.225493 8.579670 7.987507 8.247535 7.091027 2.610505 5.340479 5.114989 6.247471 1.781968 0.000000 8.068436 7.992298 4.022253 5.862678 7.564705 5.731547 8.142343 3.544657 7.245401 4.784927 2.198148 8.288285 9.590018 7.026270 5.224551 1.105147 7.053703 7.050228 5.114128 6.666997 6.662251 6.463283 6.908471 3.806719 4.948256 5.659468 2.526444 2.525744 9.066847 7.391483 8.770539 10.324144 9.754015 9.938989 8.856642 3.913603 5.399408 4.758241 6.266066 1.787249 1.787226 0.000000 8.561754 4.120572 5.480623 4.174712 6.038437 6.598682 2.811571 6.879934 2.183454 7.620548 7.131030 2.601938 3.620691 4.648140 9.135012 7.008061 1.094589 3.433583 5.335010 2.166266 3.912474 3.434917 6.769709 7.485682 7.320484 7.547032 8.215695 6.690807 3.668528 2.641339 2.155025 4.419023 4.283900 3.265425 4.962472 4.730026 9.572938 9.455297 9.727554 7.710540 6.022756 7.477275 0.000000 5.982823 2.568697 5.369143 3.524386 3.723180 5.047430 2.753959 6.646689 2.177076 7.746620 7.267089 4.219924 3.256366 3.025815 9.048498 6.709118 3.428692 1.096261 4.497666 3.910412 2.172389 3.439351 4.621634 6.584651 8.070108 7.463722 8.290398 7.494933 4.844488 4.461216 4.807450 4.095302 2.755701 3.901632 2.876339 5.322736 8.972474 9.562002 9.809613 6.785366 5.719083 7.469816 4.343821 0.000000 9.823651 5.875449 6.272247 5.552083 7.514262 7.706525 4.766595 7.460620 3.449611 8.505013 7.236617 4.992819 5.464618 6.204230 9.885054 6.682040 2.175971 3.910461 6.433747 1.096228 3.434822 2.178328 8.064086 8.020958 8.236320 8.708889 8.279835 6.798919 6.088458 4.865502 4.631463 6.461271 5.742616 5.045424 6.709855 5.444167 10.285880 9.968046 10.650462 7.405098 5.663822 6.834295 2.484980 5.006610 0.000000 7.686905 4.921568 6.178450 5.087293 5.826680 6.433571 4.740619 7.248485 3.451412 8.621664 7.371117 6.004678 5.238361 5.110696 9.808081 6.366186 3.914064 2.173907 5.763396 3.434686 1.096012 2.180423 6.375009 7.189572 8.912746 8.641452 8.354077 7.592142 6.869789 6.056536 6.324958 6.252957 4.721535 5.485811 5.363104 5.969306 9.732307 10.071238 10.729052 6.434297 5.338122 6.823148 5.008458 2.495770 4.344898 0.000000 9.471515 6.196044 6.598721 5.936524 7.448770 7.650682 5.497267 7.640867 3.950148 8.980025 7.358582 6.309696 6.105072 6.402083 10.210814 6.351318 3.446824 3.443802 6.629652 2.182352 2.183775 1.095811 7.918242 7.892240 8.996080 9.215916 8.350574 7.259125 7.364659 6.224531 6.273334 7.199867 5.931032 5.949173 6.883068 6.031369 10.368916 10.271093 11.130679 6.767211 5.308401 6.477402 4.338753 4.345248 2.514991 2.517257 0.000000 C17H24ClN5 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 0 0 0 0 309.6683999999998 AuxInfo=1/0/N:15,16,12,13,10,11,22,20,21,17,18,9,8,23,19,14,7,1,3,6,5,4,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,20.2,21.2,22.2/rA:47ClNNN2N2N2CCC3CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s7;s8;s8;s7;s7;s2s4s5;s10;s11;s9;s9;s3s4s6;s17;s18;s20s21;s1s5s6;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s3;s15;s15;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2751355 0.1530956 0.1176092 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= 90654 LenC2= 15591 LenP2D= 47677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.05D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 276 276 276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1394.22943015834 -1394.30943337513 -0.080003216794 -1394.66494569969 -0.355512324554 -1394.68608343073 -0.021137731040 -1394.71195220947 -0.025868778745 -1394.71588952639 -0.003937316915 -1394.71610314780 -0.000213621409 -1394.71613950378 -0.000036355983 -1394.71615010839 -0.000010604611 -1394.71620666424 -0.000056555852 -1394.71620710271 -0.000000438474 -1394.71620697966 0.000000123059 -1394.71620726883 -0.000000289174 -1394.71620729570 -0.000000026873 -1394.71620729627 -0.000000000565 -1394.71620729639 -0.000000000121 -1394.71620729641 -0.000000000022 -1394.71620730 17 1.388747922197e+03 -7.390753861929e+03 2.544947179976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 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= 41041 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036014. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 4.31D+02 8.20D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.35D+02 2.59D+00. 141 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 6.15D-01 1.42D-01. 141 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 4.38D-04 2.72D-03. 80 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 5.46D-08 1.59D-05. 8 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 4.40D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.29D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 655 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.275 -4.520 254.465 10.574 -6.657 189.464 391.691 1.206 475.212 35.398 -40.888 348.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5582.800S 2017-10-17T17:44:16.000+02:00 -100.69044 -14.03055 -14.02914 -14.00315 -14.00198 -13.99919 -10.01574 -10.01398 -10.01354 -9.96894 -9.93925 -9.91707 -9.90736 -9.90645 -9.90598 -9.90497 -9.90309 -9.90285 -9.90205 -9.89287 -9.88854 -9.88637 -9.88377 -9.16952 -6.99533 -6.98211 -6.98066 -0.95694 -0.89307 -0.87016 -0.82173 -0.80777 -0.77623 -0.74969 -0.72734 -0.72436 -0.68011 -0.67486 -0.66728 -0.63546 -0.62744 -0.60040 -0.58977 -0.56735 -0.55398 -0.54431 -0.53698 -0.52004 -0.51287 -0.48918 -0.46837 -0.45613 -0.43424 -0.42347 -0.42149 -0.41197 -0.40012 -0.39845 -0.39668 -0.39317 -0.38631 -0.38164 -0.37433 -0.36590 -0.35908 -0.35088 -0.34823 -0.33648 -0.33419 -0.33300 -0.32670 -0.32044 -0.31838 -0.31565 -0.31182 -0.30724 -0.29876 -0.29694 -0.29503 -0.28811 -0.28127 -0.25893 -0.24894 -0.22662 -0.22597 -0.21814 -0.21322 -0.21098 -0.20535 -0.05667 -0.04371 -0.03835 -0.03711 -0.00403 0.05838 0.06573 0.07136 0.08291 0.08809 0.09133 0.09433 0.09667 0.10923 0.11039 0.11345 0.11755 0.11998 0.12634 0.12943 0.13535 0.13860 0.14036 0.14620 0.15036 0.15821 0.16110 0.16503 0.16780 0.17214 0.17648 0.17947 0.18208 0.18641 0.18928 0.19401 0.19832 0.20160 0.20703 0.20890 0.21838 0.22150 0.22864 0.23015 0.23964 0.24853 0.24960 0.25436 0.25679 0.26211 0.26858 0.27490 0.27513 0.28404 0.28615 0.29368 0.30037 0.30294 0.30901 0.31403 0.31749 0.32921 0.33488 0.33718 0.34068 0.35122 0.35642 0.35836 0.36663 0.36836 0.37284 0.37472 0.37831 0.38731 0.39512 0.39660 0.39876 0.40966 0.41365 0.41838 0.42441 0.42845 0.43669 0.44330 0.45000 0.45288 0.46479 0.46546 0.47936 0.48802 0.49750 0.49896 0.50742 0.51404 0.53776 0.55070 0.55790 0.56548 0.57839 0.58495 0.59340 0.60749 0.61999 0.62581 0.63048 0.63957 0.65196 0.66420 0.66916 0.69645 0.70625 0.71660 0.72483 0.73623 0.74299 0.74949 0.76075 0.76823 0.79537 0.80726 0.83024 0.83957 0.85467 0.86538 0.88544 0.89300 0.90018 0.91060 0.93337 0.94214 0.94729 0.96197 0.98122 0.99436 1.00560 1.01647 1.03810 1.04684 1.06238 1.06522 1.06630 1.08210 1.08912 1.10137 1.10363 1.10681 1.12176 1.12222 1.13241 1.13608 1.14074 1.14962 1.17662 1.18417 1.19929 1.21328 1.22756 1.26165 1.28679 1.30693 1.34127 1.35038 1.36213 1.36831 1.39566 1.43968 1.48554 1.51125 1.54697 1.60783 5.88928 5.91131 5.92049 8.85638 22.32679 22.41344 22.44618 22.46036 22.49674 22.54166 22.55948 22.57750 22.59368 22.62996 22.63278 22.65217 22.65704 22.67539 22.68710 22.69523 22.78265 31.48179 31.50055 31.52115 31.55008 31.59337 217.76219 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 44 45 46 47 Cl N N N 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 H H H H -0.029638 -0.395893 -0.359840 -0.112968 -0.018017 -0.008129 0.163653 0.030914 0.508124 -0.374073 -0.432423 -0.739137 -0.748453 0.072894 -0.701272 -0.682365 -0.406513 -0.389535 0.095620 -0.245105 -0.244315 -0.247524 -0.301351 0.231307 0.186098 0.233723 0.219770 0.189779 0.222341 0.267107 0.205164 0.218191 0.235599 0.240805 0.331715 0.318063 0.222638 0.208624 0.220711 0.218669 0.223122 0.215734 0.230662 0.248904 0.222308 0.226250 0.228059 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 Cl N N N N N C C C C C C C C C C C C C C C C C -0.029638 -0.064177 -0.041776 -0.112968 -0.018017 -0.008129 0.163653 0.262222 0.508124 0.045748 -0.022874 -0.044524 -0.053858 0.072894 -0.049299 -0.024840 -0.175851 -0.140631 0.095620 -0.022797 -0.018065 -0.019465 -0.301351 0.00000 9.03168019e-01 -1.56681806e+00 8.43639332e-01 2.52275288e+02 -4.51996343e+00 2.54465060e+02 1.05740077e+01 -6.65667337e+00 1.89463911e+02 -6.9829 -1.1543 0.0013 0.0015 0.0021 3.5886 12.4212 18.7221 27.7224 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1931 18.6183 27.7051 30.0513 46.8254 52.9085 80.7384 98.3393 115.1408 121.5215 150.3285 159.5894 177.0981 182.1975 197.0362 208.9456 218.9723 234.7440 253.1815 269.6595 282.3959 286.6302 303.4817 317.9611 347.6456 371.9278 397.5974 403.3932 407.5451 411.3029 458.8526 508.5617 537.5297 546.6057 563.4056 572.5572 580.2655 617.3866 619.2216 643.4166 697.4375 702.5696 705.7237 725.4539 759.1017 772.1747 778.7127 787.0251 844.3692 853.0065 866.3194 883.1704 910.3579 920.9409 924.2478 931.2456 936.3903 978.6438 990.3432 996.1687 997.3057 1008.5011 1010.2040 1026.8818 1036.2392 1049.5767 1060.8752 1083.5118 1106.4613 1125.9826 1138.8026 1150.6580 1171.7222 1172.6221 1191.5305 1193.7576 1218.9469 1238.6467 1243.6385 1257.1921 1275.1751 1299.4724 1314.5421 1317.8182 1330.3055 1346.5966 1356.9783 1372.9753 1379.2662 1389.2733 1391.8479 1396.2181 1405.8960 1434.9746 1454.9101 1463.3803 1465.0460 1467.2588 1470.9798 1476.7161 1479.7051 1479.8867 1482.8904 1485.0460 1488.1088 1493.1273 1508.8082 1540.1767 1586.8208 1592.4559 1613.4451 2960.5981 2977.5135 2978.6198 2979.9433 2981.5244 2994.8258 3020.3935 3041.0543 3046.4176 3074.0693 3076.1367 3078.0162 3078.0601 3081.3792 3086.9157 3102.7820 3112.6320 3120.0339 3126.8206 3140.2134 3151.6926 3163.9867 3542.2411 3543.8590 3.8024 4.0179 5.2011 4.3562 4.1910 2.9613 2.8002 2.0147 3.1345 4.2492 6.3385 5.1861 4.7001 2.2175 2.3223 2.2276 1.8094 1.3590 1.6925 2.1844 2.2241 1.3472 3.3930 3.0131 3.4795 3.6144 5.4997 2.8439 3.8032 4.6187 2.7830 3.5116 3.6364 3.1552 1.2092 1.2673 2.8014 6.3904 5.9969 9.8264 4.8406 3.6918 2.6633 4.9464 1.3879 1.8750 1.2603 11.9488 2.5873 1.2541 2.4704 4.2214 2.5001 1.7780 1.7661 1.4893 2.6416 1.3823 5.8008 1.3769 2.0816 1.3587 1.3134 2.3913 2.6516 2.8692 2.6975 1.6430 2.0798 2.2954 2.8206 2.2693 2.3648 1.0693 1.9418 1.4072 3.7890 2.6432 1.7090 3.4805 1.2828 1.4292 1.2288 1.3485 2.3530 1.7524 1.4350 1.2168 7.3449 1.2579 1.2066 1.2074 1.6281 2.2215 2.0255 1.0647 1.1634 1.2370 1.1596 1.0454 1.0543 1.1322 1.6135 1.0568 1.0700 1.1749 2.0389 7.9886 7.3157 6.1587 6.0796 1.0676 1.0592 1.0364 1.0393 1.0365 1.0354 1.0829 1.0970 1.0957 1.1001 1.0996 1.1002 1.0997 1.0992 1.0994 1.0985 1.1007 1.0844 1.0876 1.0928 1.0949 1.1006 1.0767 1.0766 0.0003 0.0008 0.0024 0.0023 0.0054 0.0049 0.0108 0.0115 0.0245 0.0370 0.0844 0.0778 0.0869 0.0434 0.0531 0.0573 0.0511 0.0441 0.0639 0.0936 0.1045 0.0652 0.1841 0.1795 0.2478 0.2946 0.5122 0.2727 0.3722 0.4604 0.3452 0.5351 0.6190 0.5554 0.2261 0.2448 0.5558 1.4351 1.3548 2.3968 1.3873 1.0737 0.7815 1.5338 0.4712 0.6587 0.4503 4.3607 1.0868 0.5376 1.0924 1.9400 1.2208 0.8885 0.8889 0.7610 1.3647 0.7800 3.3520 0.8051 1.2198 0.8142 0.7897 1.4857 1.6776 1.8623 1.7887 1.1365 1.5002 1.7146 2.1552 1.7702 1.9129 0.8663 1.6243 1.1815 3.3170 2.3893 1.5573 3.2411 1.2290 1.4219 1.2511 1.3797 2.4535 1.8723 1.5569 1.3514 8.2325 1.4305 1.3772 1.3868 1.8960 2.6952 2.5261 1.3434 1.4712 1.5690 1.4784 1.3432 1.3601 1.4610 2.0904 1.3732 1.3960 1.5433 2.7347 11.1651 10.8533 9.2018 9.3246 5.5134 5.5324 5.4176 5.4375 5.4285 5.4717 5.8208 5.9774 5.9911 6.1251 6.1308 6.1416 6.1390 6.1491 6.1722 6.2310 6.2829 6.2194 6.2650 6.3489 6.4078 6.4916 7.9598 7.9664 0.0236 0.3723 0.3128 0.0308 0.3099 0.3870 0.1362 0.1682 0.4330 1.0925 1.1614 0.8003 1.0793 0.2178 0.3156 2.0482 0.7015 0.1745 0.0451 0.2125 0.0641 0.1082 0.8580 5.7647 0.4956 1.6457 7.3974 0.0114 0.1058 2.4644 0.9465 2.0711 9.5548 22.0821 63.6964 61.8183 53.1016 0.3080 5.1629 10.3128 27.5272 17.1003 29.0546 3.7843 3.3764 45.8306 15.0979 26.3228 13.3066 0.6780 21.5066 11.5159 19.9210 6.9793 19.3997 8.2719 26.5261 0.7010 0.8123 4.1995 28.2711 3.2694 4.1444 14.6842 0.7815 2.0732 0.4935 14.8825 11.2977 17.4972 9.9871 12.6083 19.4385 0.9059 152.1234 37.3438 33.5433 9.3231 5.1580 50.8364 25.2231 68.0633 8.2164 0.8749 247.8858 58.0697 64.3147 22.6353 5.3230 74.8214 3.9937 10.8608 6.9368 13.3681 87.8684 6.4721 20.1811 33.4710 35.7788 6.9674 13.1573 24.1566 19.6623 8.8393 32.9013 24.1286 181.6364 1705.0640 186.9843 4.5029 8.7338 31.3623 35.4036 26.5422 28.4334 21.7740 27.5658 10.6909 9.3145 9.8299 28.1690 32.7022 33.9267 54.6458 81.1492 35.7381 23.9467 13.2266 2.2631 1.4400 23.1901 37.6099 16.5696 78.6093 24.4415 17 7 7 7 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 1 1 1 1 0.00 -0.02 0.00 -0.02 -0.02 0.03 -0.02 -0.02 -0.01 -0.01 -0.03 0.00 -0.01 -0.02 0.02 -0.01 -0.02 -0.01 -0.01 -0.03 0.02 -0.03 0.00 0.00 0.03 0.01 -0.02 -0.04 0.12 -0.06 -0.06 -0.03 0.13 -0.04 -0.09 0.01 -0.03 0.00 0.08 -0.01 -0.03 0.02 -0.04 0.18 -0.10 -0.07 -0.15 0.17 0.08 0.00 -0.06 0.03 0.05 -0.02 -0.01 -0.03 -0.01 0.13 0.03 -0.09 0.07 0.08 -0.05 0.12 0.07 -0.09 -0.01 -0.02 0.00 0.00 -0.07 -0.06 -0.10 0.17 -0.01 0.00 0.12 -0.12 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