Gaussian 09 GINC-KIMIK2123 CBGUSER 000041368 EM64L-G09RevD.01 9-May-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 277.6216999999998 0 1 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14243.inp" -scrdir="/scratch/" chk=000041368.chk nprocshared=8 mem=31GB #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 000041368 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 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 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 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 0 0 2 2 2 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 (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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7208 1.4319 0.9721 1.4326 1.3689 1.3235 1.4766 1.3384 1.3347 1.3129 1.3656 1.5656 1.5406 1.5393 1.5463 1.5517 1.0983 1.0958 1.0956 1.0949 1.0961 1.0971 1.0943 1.0936 1.0955 1.0961 1.0959 1.0809 1.3908 1.391 1.0798 1.3948 1.0861 1.3949 1.0863 1.395 1.087 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 107.7919 119.8163 119.5203 113.7625 126.7172 99.6031 102.3878 110.6157 113.2648 108.6941 108.6095 107.8916 107.5881 109.544 109.2516 105.4469 116.5682 107.8665 107.5682 109.8014 109.8432 110.1556 110.6801 106.7842 109.5317 111.1005 111.6299 111.1694 107.9379 107.6495 107.1583 110.6536 112.0042 112.1739 107.0315 106.0612 108.6119 111.6348 111.2582 111.0731 107.2979 107.9049 107.4721 108.4488 125.0982 126.4529 119.721 119.7187 120.5603 115.7978 121.0613 123.1409 119.725 121.0855 119.1848 119.7209 120.5161 119.763 120.0069 119.1938 120.7991 119.9998 119.1877 120.8125 120.0056 120.0074 119.987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 77.2239 -51.583 -166.9368 -58.148 179.9162 59.1805 -60.0062 120.0054 179.95 0.0027 -59.4314 62.0039 -178.8455 120.5084 -118.0563 1.0943 0.0157 179.9311 -179.9271 -0.0116 -0.0206 -179.9675 -0.0256 -179.9396 0.0301 179.9758 174.274 -61.0664 59.9827 -63.5267 61.1328 -177.8181 55.9923 -179.3481 -58.299 -54.4339 66.1062 -174.2974 -179.3207 -58.7807 60.8157 64.3359 -175.1241 -55.5276 170.2478 50.9115 -71.5291 -66.4418 174.2219 51.7814 50.0969 -69.2395 168.32 -64.2496 175.9134 56.2329 175.7616 55.9245 -63.756 58.7537 -61.0833 179.2362 63.4169 -57.9937 -175.4716 -61.3912 177.1982 59.7203 177.4019 55.9913 -61.4866 -179.9863 -0.7836 0.002 179.2047 179.9893 -0.0169 0.001 179.9948 -0.008 179.8302 -179.2259 0.6123 0.002 179.9855 -179.9919 -0.0083 179.9962 0.011 0.1607 -179.8245 -179.9932 -0.008 0.0235 -179.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 228 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 11438 LenP2D= 36682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.07D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00200 0.00224 0.00247 0.00299 0.00467 0.00666 0.01357 0.01574 0.02096 0.02149 0.02157 0.02163 0.02170 0.02192 0.02200 0.02291 0.02320 0.02343 0.02474 0.02516 0.04139 0.04836 0.04866 0.04972 0.05207 0.05394 0.05408 0.05445 0.05539 0.05583 0.05705 0.05802 0.05877 0.06525 0.06843 0.07844 0.08283 0.14548 0.15119 0.15360 0.15632 0.15784 0.15876 0.15928 0.15977 0.16006 0.16008 0.16014 0.16035 0.16038 0.16081 0.16168 0.16227 0.16653 0.17368 0.18695 0.20148 0.20563 0.21522 0.22153 0.22823 0.23329 0.23550 0.24681 0.24931 0.25952 0.27066 0.28490 0.28824 0.28987 0.29305 0.30306 0.31490 0.33163 0.33849 0.34074 0.34097 0.34153 0.34170 0.34199 0.34270 0.34310 0.34358 0.34735 0.34907 0.35160 0.35224 0.35294 0.35572 0.35992 0.36190 0.40337 0.42357 0.42784 0.43053 0.46157 0.46323 0.47134 0.47841 0.48835 0.50325 0.52351 0.53406 0.55411 0.58351 0.66535 0.68761 RFO step: Lambda=-4.68776993D-09. 1 2 0.00031492 0.00000004 0.00000003 0.00000000 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 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 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 3.44379 2.74411 1.89889 2.75573 2.67497 2.65644 2.80093 2.61159 2.56275 2.55610 2.63054 2.95860 2.93321 2.92944 2.93825 2.94068 2.11445 2.08769 2.09493 2.09205 2.08838 2.09064 2.08300 2.08345 2.08420 2.08901 2.09276 2.05270 2.67599 2.67370 2.05258 2.67210 2.06835 2.66230 2.06663 2.65743 2.06683 2.66480 2.06654 1.87090 2.08654 2.10436 1.90341 2.27415 1.79053 1.80300 1.92774 1.95249 1.85306 1.92224 1.90428 1.90217 1.89120 1.95717 1.92597 2.01919 1.86269 1.80297 1.91551 1.91711 1.94672 1.93170 1.84939 1.90262 1.95430 1.95546 1.91335 1.89973 1.87234 1.86467 1.91289 1.92018 1.95143 1.90052 1.89508 1.88279 1.92428 1.92459 1.94373 1.89607 1.89013 1.88375 1.92685 2.16249 2.19385 2.18293 1.99932 2.09952 2.00096 2.12699 2.15523 2.08807 2.12939 2.06551 2.09709 2.07295 2.11314 2.08342 2.09815 2.10161 2.07756 2.10193 2.10368 2.08070 2.08178 2.12070 3.05283 0.80289 -1.19676 -1.31484 2.84079 0.72928 -0.42303 2.77594 3.09974 0.00695 -1.38064 0.73818 2.79840 1.70045 -2.46391 -0.40369 -0.00837 3.13019 -3.09485 0.04370 -0.00352 3.13416 0.00581 -3.13268 -0.00130 -3.13890 -3.04613 -0.83153 1.16300 -0.89825 1.31635 -2.97231 1.17482 -2.89377 -0.89924 -0.88762 1.25259 -2.96353 -3.05301 -0.91280 1.15427 1.14299 -2.99999 -0.93292 3.02943 0.94019 -1.15151 -1.10277 3.09118 0.99948 0.98571 -1.10353 3.08796 -0.98107 -3.07477 1.11758 -3.05878 1.13071 -0.96013 1.12483 -0.96887 -3.05970 1.00101 -1.11687 3.13887 -1.17999 2.98532 0.95787 3.07470 0.95682 -1.07062 -3.08484 0.03376 -0.00369 3.11491 3.08726 -0.05262 0.00005 -3.13983 0.00294 3.13878 -3.11650 0.01933 0.00426 3.14101 -3.13908 -0.00234 -3.13986 0.00145 0.00751 -3.13437 3.13624 -0.00506 -0.00049 3.14139 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00020 0.00023 0.00020 0.00016 0.00019 0.00017 0.00017 0.00020 0.00018 -0.00008 -0.00005 -0.00007 -0.00004 -0.00001 -0.00003 -0.00006 -0.00003 -0.00006 0.00008 0.00007 0.00008 0.00006 0.00005 0.00006 0.00009 0.00007 0.00008 0.00004 0.00005 0.00005 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00021 0.00017 0.00022 0.00020 0.00017 0.00022 0.00021 0.00018 0.00023 0.00001 -0.00005 -0.00004 -0.00010 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00006 0.00005 -0.00001 0.00000 0.00003 0.00004 0.00004 0.00003 0.00005 0.00004 -0.00003 -0.00003 -0.00004 -0.00004 0.00004 0.00000 0.00002 -0.00005 0.00003 0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00003 0.00002 -0.00001 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0.00004 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00021 0.00015 0.00020 0.00021 0.00016 0.00021 0.00022 0.00017 0.00021 -0.00001 -0.00007 -0.00003 -0.00009 0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00006 0.00005 -0.00001 0.00001 0.00002 0.00004 0.00004 0.00003 0.00005 0.00004 -0.00004 -0.00002 -0.00006 -0.00004 3.44383 2.74410 1.89891 2.75568 2.67500 2.65646 2.80098 2.61157 2.56275 2.55610 2.63051 2.95864 2.93320 2.92947 2.93824 2.94065 2.11445 2.08771 2.09493 2.09205 2.08838 2.09064 2.08299 2.08344 2.08420 2.08901 2.09276 2.05270 2.67598 2.67369 2.05258 2.67211 2.06835 2.66231 2.06663 2.65742 2.06683 2.66480 2.06654 1.87085 2.08651 2.10437 1.90340 2.27414 1.79052 1.80299 1.92775 1.95247 1.85305 1.92221 1.90431 1.90218 1.89118 1.95721 1.92597 2.01918 1.86270 1.80295 1.91553 1.91713 1.94674 1.93174 1.84936 1.90255 1.95432 1.95543 1.91334 1.89976 1.87233 1.86468 1.91288 1.92018 1.95141 1.90053 1.89508 1.88280 1.92428 1.92459 1.94373 1.89606 1.89014 1.88375 1.92686 2.16248 2.19384 2.18290 1.99932 2.09954 2.00097 2.12697 2.15523 2.08805 2.12942 2.06549 2.09709 2.07293 2.11317 2.08341 2.09815 2.10161 2.07754 2.10194 2.10369 2.08067 2.08179 2.12072 3.05281 0.80288 -1.19678 -1.31477 2.84079 0.72934 -0.42319 2.77580 3.09981 0.00696 -1.38074 0.73813 2.79828 1.70043 -2.46389 -0.40374 -0.00837 3.13015 -3.09493 0.04359 -0.00353 3.13417 0.00581 -3.13265 -0.00129 -3.13892 -3.04589 -0.83127 1.16324 -0.89805 1.31657 -2.97211 1.17502 -2.89354 -0.89904 -0.88769 1.25255 -2.96359 -3.05304 -0.91280 1.15425 1.14293 -3.00001 -0.93296 3.02949 0.94024 -1.15146 -1.10272 3.09122 0.99952 0.98578 -1.10347 3.08802 -0.98104 -3.07473 1.11762 -3.05878 1.13072 -0.96012 1.12484 -0.96885 -3.05968 1.00121 -1.11672 3.13907 -1.17978 2.98548 0.95808 3.07492 0.95699 -1.07041 -3.08485 0.03369 -0.00373 3.11482 3.08728 -0.05263 0.00009 -3.13982 0.00295 3.13877 -3.11644 0.01938 0.00425 3.14102 -3.13906 -0.00229 -3.13981 0.00147 0.00756 -3.13433 3.13621 -0.00508 -0.00055 3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001238 0.000315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.804455e-09 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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.8224 1.4521 1.0049 1.4583 1.4155 1.4057 1.4822 1.382 1.3561 1.3526 1.392 1.5656 1.5522 1.5502 1.5549 1.5561 1.1189 1.1048 1.1086 1.1071 1.1051 1.1063 1.1023 1.1025 1.1029 1.1055 1.1074 1.0862 1.4161 1.4149 1.0862 1.414 1.0945 1.4088 1.0936 1.4063 1.0937 1.4101 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 107.1949 119.5501 120.5707 109.0573 130.2991 102.5896 103.3042 110.4512 111.8696 106.1723 110.1362 109.1073 108.9863 108.3577 112.1379 110.3499 115.6913 106.7243 103.3024 109.7508 109.8421 111.5389 110.6784 105.962 109.0119 111.9733 112.0397 109.6269 108.8464 107.2773 106.838 109.6004 110.0181 111.8086 108.8916 108.5799 107.876 110.2532 110.2707 111.3673 108.637 108.2965 107.9308 110.4001 123.9015 125.6981 125.0724 114.5525 120.2937 114.6467 121.8673 123.4856 119.6375 122.0048 118.345 120.1545 118.7714 121.074 119.3709 120.215 120.4133 119.0353 120.432 120.5322 119.2153 119.2774 121.5073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 174.9141 46.0024 -68.5692 -75.3346 162.7652 41.7844 -24.238 159.0495 177.6018 0.3983 -79.1048 42.2946 160.3365 97.4288 -141.1718 -23.13 -0.4794 179.3466 -177.322 2.504 -0.2014 179.5742 0.3329 -179.4893 -0.0743 -179.8459 -174.5302 -47.6432 66.6347 -51.4657 75.4213 -170.3008 67.3123 -165.8007 -51.5229 -50.8572 71.7681 -169.7978 -174.9246 -52.2994 66.1347 65.4882 -171.8865 -53.4524 173.5734 53.8689 -65.9766 -63.1838 177.1117 57.2662 56.4768 -63.2276 176.9268 -56.2112 -176.1713 64.0326 -175.2552 64.7847 -55.0114 64.4483 -55.5119 -175.3079 57.3535 -63.992 179.8439 -67.6084 171.0461 54.882 176.1675 54.822 -61.3421 -176.7483 1.9345 -0.2116 178.4712 176.8871 -3.0148 0.003 -179.899 0.1687 179.8386 -178.5621 1.1078 0.2442 179.9664 -179.8561 -0.1339 -179.9005 0.0828 0.4303 -179.5864 179.6936 -0.2898 -0.0283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.6216999999998 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74381 1.22405 0.97430 1.01002 1.08781 0.92257 1.78327 1.80246 1.80327 0.22822 0.22748 0.22693 0.68334 0.91837 0.93410 0.52145 0.95908 0.94558 1.13228 0.85948 0.94388 0.90718 1.23817 1.25360 0.97589 0.41885 0.44567 0.21627 1.13215 0.85953 0.92647 0.91289 1.02250 1.22917 1.23992 0.18197 0.40157 0.38048 1.15920 0.83088 0.84765 0.64045 1.11306 1.01723 0.97711 0.36800 0.11232 -0.00577 1.15997 0.83003 0.91040 0.81901 0.93600 0.94486 0.99104 0.25118 0.01398 0.13369 1.15978 0.83032 0.89446 0.72476 0.90927 1.06264 0.96499 0.29714 0.20779 0.01647 1.17438 0.81402 0.72860 0.47014 0.86438 0.84358 0.86097 -0.02654 -0.00144 -0.05657 1.17443 0.81392 0.73995 0.58842 0.86755 0.91722 0.77002 0.06170 0.13464 0.05109 1.17443 0.81387 0.74734 0.60229 0.88646 0.74216 0.91015 0.05614 0.03191 0.21944 1.17423 0.81425 0.72460 0.70626 0.92105 0.92095 0.87918 0.23009 0.23895 0.14798 1.17422 0.81423 0.72426 0.70249 0.92813 0.89029 0.90513 0.19261 0.19638 0.19922 1.17424 0.81423 0.72548 0.69908 0.85774 0.92336 0.93529 0.13531 0.20808 0.24844 1.17425 0.81426 0.78113 0.38809 0.83852 0.86574 0.93882 0.18337 0.12644 0.11465 1.17434 0.81395 0.77502 0.25618 0.77301 0.85329 0.95387 -0.08608 0.14073 -0.10907 1.17434 0.81419 0.78954 0.44243 0.82541 0.90510 0.88963 0.20682 0.13198 0.15893 1.17430 0.81407 0.75175 0.50999 0.93271 0.80424 0.91640 0.08807 0.23016 0.14135 1.17434 0.81404 0.75474 0.53021 0.92218 0.78936 0.92969 0.05072 0.21821 0.18631 1.17435 0.81406 0.75282 0.50933 0.91835 0.79380 0.92055 -0.02167 0.20836 0.10899 1.17436 0.81407 0.75455 0.50166 0.93243 0.78878 0.91046 0.03600 0.19974 0.04916 1.17435 0.81400 0.75221 0.61841 0.80176 0.85773 0.94875 -0.06340 0.22576 0.06078 0.51886 0.24592 0.52112 0.25724 0.51537 0.26845 0.51888 0.27335 0.51296 0.25876 0.51430 0.27410 0.51613 0.27583 0.51497 0.25027 0.51178 0.24159 0.51456 0.27522 0.51594 0.27675 0.49138 0.15592 0.51313 0.21370 0.51658 0.21815 0.51795 0.23964 0.51313 0.21902 0.51552 0.22843 0.51485 0.22573 -1.0096 -3.4621 -1.7392 4.0038 -133.9285 -138.4553 -116.8687 3.7883 7.6637 5.0136 -4.1777 -8.7045 12.8821 3.7883 7.6637 5.0136 -108.2016 3.2088 12.3215 -39.8475 4.4579 -2.9698 -7.3975 9.4153 23.5612 18.9694 -6811.7434 -2400.5269 -699.2947 141.1961 101.9718 39.5566 134.1922 6.3487 -20.2024 -1482.5462 -1176.4318 -509.4381 -5.6941 19.0265 5.5882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.921340 0.000000 6.035998 2.907143 0.000000 7.214292 2.999363 2.405050 0.000000 8.127707 2.738429 3.155380 1.405728 0.000000 7.743938 4.924367 4.407613 2.245596 2.313300 0.000000 8.699607 2.447833 3.138432 3.922586 4.468787 6.112611 0.000000 8.361499 1.452119 2.467519 2.499482 2.919208 4.641412 1.565626 0.000000 6.959443 2.496659 1.458271 1.482189 2.508457 3.695463 2.642948 1.556142 0.000000 8.357029 3.819170 3.615369 4.340326 5.252543 6.414848 1.552186 2.560995 3.012692 0.000000 8.327738 2.874166 3.083785 4.662457 5.107563 6.901660 1.550194 2.581162 3.310574 2.543435 0.000000 10.253964 2.928130 4.574108 4.955666 5.229780 6.994610 1.554852 2.494954 3.924709 2.531177 2.527652 0.000000 6.977947 4.366751 3.405714 1.381992 2.270378 1.352630 5.101304 3.765666 2.599321 5.223293 5.903956 6.138588 0.000000 4.626365 4.312166 1.415532 3.107029 4.028209 4.653199 4.320297 3.782732 2.483220 4.423006 4.153923 5.833190 3.617052 0.000000 8.363542 4.070798 4.217274 2.155519 1.356148 1.392020 5.732280 4.175917 3.575384 6.362603 6.433331 6.463572 2.152652 4.789753 0.000000 4.111438 5.273549 2.512491 3.514082 4.714948 4.755379 4.876960 4.425342 2.994064 4.529530 4.968555 6.397864 3.582224 1.416074 5.265689 0.000000 4.107435 5.044897 2.381174 4.167503 4.786463 5.465743 5.327261 4.842819 3.705077 5.601608 4.812536 6.800400 4.656127 1.414862 5.476499 2.455283 0.000000 2.792897 6.624802 3.777961 4.769606 5.907570 5.636482 6.217450 5.832848 4.396255 5.773772 6.168199 7.753389 4.600409 2.446439 6.287586 1.414013 2.829035 0.000000 2.796972 6.441409 3.690827 5.270045 5.964756 6.249903 6.573262 6.153233 4.907328 6.645482 6.039067 8.084940 5.480380 2.447292 6.466351 2.836882 1.408830 2.457386 0.000000 1.822374 7.103109 4.214331 5.500066 6.429333 6.308176 6.935719 6.549923 5.165122 6.701913 6.610913 8.485838 5.438332 2.803996 6.807884 2.434645 2.429355 1.406251 1.410150 0.000000 9.040417 2.119124 3.373032 2.613484 3.002884 4.456399 2.170573 1.118918 2.115377 2.816382 3.511927 2.602412 3.668708 4.571867 4.067896 4.988469 5.738158 6.397210 6.995618 7.256964 0.000000 6.773378 3.431847 2.128373 2.077974 3.356944 3.997599 2.849358 2.182235 1.104758 2.609493 3.688358 4.155776 2.713224 2.692393 4.212665 2.663033 4.080228 4.043367 5.089417 5.055288 2.431009 0.000000 8.773339 4.138489 4.121956 4.236189 5.191775 6.098255 2.219452 2.761379 3.163471 1.108589 3.522684 2.844732 4.939730 4.898136 6.160858 4.811674 6.198578 6.066583 7.214162 7.140571 2.570700 2.570383 0.000000 7.304531 4.194192 3.138786 4.197132 5.281021 6.236266 2.219125 2.930276 2.815432 1.107067 2.756991 3.511418 4.954552 3.642431 6.331001 3.597111 4.823056 4.758615 5.739601 5.696060 3.369117 2.243038 1.802075 0.000000 8.984814 4.624792 4.545079 5.440065 6.310050 7.517419 2.186991 3.513419 4.090615 1.105122 2.830726 2.708689 6.322454 5.290304 7.446669 5.370204 6.375272 6.512552 7.360134 7.404481 3.750331 3.687037 1.782689 1.776421 0.000000 8.917367 3.860424 4.096985 5.706391 6.188637 7.951130 2.185786 3.532614 4.313470 2.805327 1.106316 2.728832 6.910724 5.029463 7.512877 5.728761 5.634493 6.843269 6.759970 7.282012 4.327708 4.530852 3.842418 3.100178 2.642028 0.000000 8.766183 2.475049 3.317763 4.795933 4.938118 6.961962 2.188144 2.777194 3.646643 3.503137 1.102276 2.789952 6.129003 4.505232 6.290254 5.536028 4.964775 6.735188 6.269648 7.031765 3.745379 4.285143 4.371776 3.773095 3.838518 1.796836 0.000000 7.261954 3.300829 2.456567 4.466643 5.066912 6.669484 2.211002 2.900795 3.079047 2.789080 1.102513 3.506345 5.607580 3.275033 6.330918 4.112116 3.848204 5.214033 5.004689 5.573368 3.924737 3.401823 3.798194 2.544854 3.193225 1.793530 1.782309 0.000000 10.665574 2.534672 4.771128 5.080366 5.057355 7.044382 2.195733 2.689033 4.222749 3.496182 2.805242 1.102910 6.351303 6.130097 6.309597 6.882483 6.961574 8.251757 8.313805 8.867274 2.869033 4.700073 3.826360 4.373996 3.752859 3.121741 2.615481 3.829904 0.000000 10.707003 3.895945 5.288861 5.948093 6.288364 8.035210 2.197863 3.476131 4.796974 2.813039 2.732568 1.105459 7.114941 6.461265 7.539851 6.987128 7.371074 8.279218 8.601462 8.988882 3.653744 4.921515 3.267968 3.788282 2.535645 2.466312 3.098594 3.749220 1.793796 0.000000 10.707804 3.401079 5.084214 4.991031 5.293457 6.843851 2.213307 2.774855 4.147598 2.750152 3.505793 1.107441 6.032607 6.307926 6.398267 6.707562 7.406370 8.082408 8.667781 8.947082 2.408425 4.228750 2.612261 3.813750 2.979454 3.737123 3.824915 4.380279 1.791569 1.789488 0.000000 8.826845 1.004852 3.010895 2.530600 1.882465 4.168211 3.316460 1.995270 2.555752 4.538692 3.777146 3.834661 3.830778 4.312617 3.172474 5.276976 4.991963 6.588562 6.360472 7.031721 2.420414 3.579914 4.723578 4.806704 5.441963 4.809401 3.365911 4.030754 3.424354 4.850135 4.143781 0.000000 6.491402 5.101741 3.710227 2.182759 3.310739 2.173528 5.384224 4.258336 2.955713 5.192431 6.203679 6.513000 1.086241 3.618491 3.213178 3.158536 4.748623 4.038134 5.376891 5.060336 4.149045 2.662403 4.847418 4.780449 6.250769 7.133901 6.596044 5.811844 6.886537 7.408321 6.370449 4.708614 0.000000 9.168952 4.645651 5.128044 3.203729 2.138761 2.187673 6.556182 4.993671 4.567489 7.307943 7.212823 7.148273 3.200015 5.725256 1.086180 6.281309 6.265275 7.250302 7.237521 7.667134 4.857816 5.266541 7.108402 7.338306 8.372837 8.293414 6.941363 7.170174 6.859088 8.238291 7.074607 3.670191 4.228973 0.000000 4.953103 5.212339 2.819185 3.310808 4.663860 4.571753 4.556906 4.132662 2.760956 3.970606 4.958340 6.003778 3.277099 2.201394 5.196221 1.094523 3.458944 2.160328 3.930884 3.416459 4.492252 2.063569 4.049118 3.088448 4.836716 5.679015 5.641259 4.262019 6.602475 6.603456 6.157909 5.259334 2.671723 6.265576 0.000000 4.981119 4.729576 2.551398 4.402627 4.728417 5.765752 5.332366 4.837847 3.957349 5.886173 4.635797 6.696157 5.097658 2.165023 5.512774 3.436580 1.093615 3.922424 2.184322 3.430829 5.815848 4.566549 6.560260 5.251592 6.630943 5.476225 4.552894 3.763086 6.695427 7.265241 7.397166 4.672083 5.392751 6.179536 4.354343 0.000000 2.922036 7.442085 4.682679 5.403391 6.626628 6.073417 6.854708 6.517339 5.083830 6.200534 6.937907 8.357909 5.033413 3.440244 6.899997 2.179962 3.922728 1.093721 3.446185 2.175083 6.957213 4.537188 6.367668 5.171325 6.888136 7.549090 7.596470 6.024019 8.947721 8.855009 8.588850 7.411556 4.272856 7.881054 2.484216 5.016138 0.000000 2.929407 7.150972 4.557785 6.168725 6.713625 7.051572 7.419734 7.018790 5.851922 7.590621 6.735971 8.897207 6.401896 3.440974 7.182308 3.930432 2.177478 3.446256 1.093567 2.179735 7.909897 6.121888 8.216944 6.706825 8.263161 7.417911 6.857078 5.703653 9.049392 9.384261 9.545771 7.048723 6.365122 7.855890 5.024348 2.527210 4.346241 0.000000 0.4382538 0.1762391 0.1421373 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= 235 235 235 235 235 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 11375 LenP2D= 36286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.21D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1317.38300652324 -1317.43898992724 -0.055983403998 -1317.72050400473 -0.281514077490 -1317.73869218883 -0.018188184100 -1317.77108722751 -0.032395038683 -1317.77398947280 -0.002902245288 -1317.77422887964 -0.000239406843 -1317.77425865518 -0.000029775537 -1317.77426287210 -0.000004216925 -1317.77440634227 -0.000143470166 -1317.77440691526 -0.000000572996 -1317.77440670825 0.000000207010 -1317.77440711212 -0.000000403869 -1317.77440711805 -0.000000005921 -1317.77440711860 -0.000000000557 -1317.77440711871 -0.000000000108 -1317.77440711867 0.000000000041 -1317.77440712 17 1.313925387686e+03 -6.549153123383e+03 2.189053655152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274585. IVT= 200650 IEndB= 200650 NGot= 4160749568 MDV= 3713827924 LenX= 3713827924 LenY= 3713767947 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.97214436e-01 -1.36211078e+00 -6.84273147e-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 17 8 8 7 7 7 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 0.045188250 -0.002752050 -0.005269276 -0.017524350 0.011344674 0.006442958 -0.033588453 -0.005503009 0.024610099 -0.027993868 -0.086807597 -0.026674570 0.002986482 0.015258850 0.040825308 0.014477377 0.041904778 -0.004577621 -0.003247906 -0.010643889 -0.005781468 0.000529087 -0.013487336 0.003099511 -0.007070851 0.007100787 -0.011497228 0.002597592 0.003442213 -0.001086821 0.003375286 -0.004084110 -0.000622348 0.000241792 0.005566499 0.001430571 0.005729058 -0.009915991 -0.041095400 0.010750505 0.004004961 -0.007900430 0.010298840 0.044287090 0.031340730 0.003374648 -0.004591387 -0.011528251 -0.000617533 0.003467168 0.013137680 0.001932382 -0.004613152 -0.011788340 0.004456216 0.001433447 0.010257462 -0.027714556 0.001974708 0.003103937 -0.000786650 0.003615073 -0.004280898 0.001224816 0.000740655 -0.008781961 -0.003581152 0.004729195 -0.005564721 0.007384629 -0.002222711 -0.003031289 -0.002907360 -0.004434958 0.000537920 -0.006661482 -0.002944319 -0.000391597 0.001250286 0.001861336 0.006726236 0.006379040 0.000685141 0.000139074 0.000809250 0.003340292 0.004314632 -0.000398715 -0.006373597 -0.002401245 -0.003928427 0.005615115 -0.003304553 0.012146997 -0.003685322 0.012395843 0.000070736 -0.002272548 -0.003161896 0.001074742 0.004040045 0.002543371 -0.004449352 -0.001793100 -0.004308576 -0.003942054 0.002323014 0.003118594 0.003808711 -0.001691102 -0.003800349 0.004325986 0.001081138 0.002824912 0.086807597 0.014936715 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1317.81124962573 -1317.81128894726 -0.000039321530 -1317.81130248749 -0.000013540226 -1317.81130286541 -0.000000377917 -1317.81130286988 -0.000000004472 -1317.81130310773 -0.000000237855 -1317.81130314425 -0.000000036519 -1317.81130314532 -0.000000001065 -1317.81130314551 -0.000000000196 -1317.81130314552 -0.000000000002 -1317.81130315 10 1.312482566104e+03 -6.470370973190e+03 2.150528656799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274585. IVT= 200650 IEndB= 200650 NGot= 4160749568 MDV= 3713827924 LenX= 3713827924 LenY= 3713767947 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= 29890 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 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 -100.710572 -18.816704 -18.744096 -14.111659 -14.062179 -14.024836 -10.030457 -9.993788 -9.990966 -9.977549 -9.973197 -9.967288 -9.939551 -9.939241 -9.936529 -9.930537 -9.920907 -9.894131 -9.877083 -9.868082 -9.189570 -7.015402 -7.001526 -7.001258 -1.027685 -0.994889 -0.923013 -0.855249 -0.822291 -0.802475 -0.773059 -0.746617 -0.711990 -0.705141 -0.668264 -0.621627 -0.608343 -0.606270 -0.601822 -0.589635 -0.571100 -0.551823 -0.524921 -0.507922 -0.484404 -0.465600 -0.455607 -0.449330 -0.437060 -0.432196 -0.427003 -0.410988 -0.409464 -0.405831 -0.394997 -0.381067 -0.375261 -0.371555 -0.359274 -0.348433 -0.343996 -0.335538 -0.327335 -0.321801 -0.314091 -0.309726 -0.303539 -0.287994 -0.284291 -0.281964 -0.276658 -0.275274 -0.271553 -0.258435 -0.255678 -0.244506 -0.217650 -0.212130 -0.074025 -0.067700 -0.054278 -0.023956 -0.023070 0.035027 0.038526 0.053975 0.068617 0.079210 0.087382 0.093461 0.097312 0.104580 0.114318 0.118706 0.120864 0.125110 0.131606 0.135052 0.140326 0.143901 0.149506 0.155054 0.156670 0.165483 0.170035 0.181093 0.187498 0.192043 0.193842 0.199253 0.206163 0.213649 0.218074 0.222513 0.227363 0.243154 0.245754 0.255117 0.263571 0.266348 0.271116 0.281728 0.283231 0.291451 0.292654 0.300867 0.315591 0.319391 0.320071 0.323042 0.339584 0.341650 0.345043 0.352679 0.367582 0.372358 0.375956 0.379150 0.380948 0.386335 0.390710 0.393165 0.394921 0.402473 0.412753 0.417804 0.424689 0.433291 0.443921 0.451908 0.462326 0.473176 0.490063 0.490901 0.496378 0.508744 0.513318 0.541476 0.561981 0.587655 0.593988 0.598423 0.601446 0.607279 0.617021 0.628708 0.633235 0.656342 0.678010 0.681494 0.686239 0.713937 0.736108 0.755633 0.763844 0.774698 0.784447 0.803336 0.830541 0.843971 0.868900 0.881122 0.893754 0.915645 0.924126 0.933370 0.949764 0.964441 0.987021 0.993440 1.012494 1.016393 1.031076 1.038926 1.048229 1.063294 1.076600 1.110086 1.123346 1.129219 1.137584 1.157963 1.164808 1.169787 1.173155 1.202203 1.229138 1.242498 1.271317 1.297175 1.315832 1.331381 1.354666 1.363065 1.394843 1.402815 1.446757 1.509099 1.780746 1.853073 5.867664 5.898473 5.902389 8.796779 22.250473 22.412813 22.443897 22.461835 22.489388 22.546208 22.560924 22.597464 22.633627 22.642459 22.661352 22.672403 22.685332 22.748418 31.407601 31.438834 31.466789 41.561307 41.569035 217.698465 137.016899 29.114994 29.117318 22.044331 22.047317 22.047325 15.958631 15.954508 15.956850 15.956589 15.953975 15.959035 15.954948 15.954692 15.955110 15.954442 15.960565 15.956346 15.956222 15.956182 21.398109 20.479024 20.497652 20.497594 1.936360 2.403548 2.467637 2.132086 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9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97459 1.01040 1.08815 0.92829 1.78338 1.80148 1.80266 0.22882 0.22793 0.22728 0.67684 0.90162 0.92255 0.59449 0.95935 0.95630 1.13230 0.85948 0.93930 0.92622 1.29113 1.12837 1.03192 0.49247 0.33593 0.31315 1.13234 0.85929 0.94335 0.92582 1.00188 1.24024 1.18873 0.19543 0.40749 0.34620 1.15936 0.83084 0.84627 0.68339 1.07005 0.98186 0.98710 0.31035 0.09115 0.13000 1.16000 0.83011 0.90294 0.82894 0.98454 0.90055 0.96027 0.28904 0.01173 0.19942 1.15991 0.83023 0.90041 0.76561 0.92913 1.03027 0.92928 0.26960 0.17855 0.11336 1.17441 0.81401 0.72834 0.48512 0.86248 0.83246 0.86019 -0.02368 0.00577 -0.04493 1.17446 0.81394 0.73382 0.62688 0.84626 0.91898 0.77182 0.04126 0.13176 0.00982 1.17447 0.81388 0.74650 0.62761 0.88018 0.73668 0.90759 0.04277 0.02510 0.20414 1.17426 0.81425 0.72254 0.72506 0.91342 0.91278 0.87662 0.22854 0.24329 0.15911 1.17424 0.81426 0.72309 0.71015 0.92122 0.88852 0.89967 0.21300 0.18003 0.19351 1.17426 0.81424 0.72427 0.71156 0.85127 0.91971 0.93132 0.13375 0.22755 0.24450 1.17439 0.81427 0.78649 0.40343 0.82644 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33 34 35 36 37 38 Cl O O N N N 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 -0.051992 -0.450270 -0.240754 -0.090353 -0.067525 -0.106354 0.305826 -0.068998 -0.158919 -0.769872 -0.717694 -0.732432 -0.145932 0.427710 -0.270460 -0.319363 -0.374774 -0.204269 -0.180754 -0.124608 0.182953 0.237232 0.206121 0.216027 0.230282 0.191347 0.255321 0.229041 0.259395 0.210568 0.195830 0.360923 0.278219 0.271673 0.229692 0.269335 0.256983 0.260845 0.00000 -3.28943797e-01 -2.94042403e-01 -9.10180953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8361 -0.7474 -2.3134 2.5709 -139.3662 -134.0814 -120.1729 -0.3103 8.9333 4.4967 -8.1593 -2.8746 11.0339 -0.3103 8.9333 4.4967 -103.9625 54.0066 15.5002 -55.7408 27.3388 6.0425 8.0581 18.3715 44.4345 -6.1456 -6955.0942 -2819.8403 -755.0424 458.6344 317.3739 308.9535 175.6426 199.4552 -7.0189 -1576.0163 -1186.5096 -598.6382 -27.7307 72.6625 85.7264 0 -1317.8113031 8.198E-9 6.488E-6 -6.0662576,-2.1371986,8.2034562,-0.2307319,6.6416635,3.3432079 C01 [X(C14H18Cl1N3O2)] -0.3289438 -0.2940424 -0.910181 @ 0.000007336 -0.000005337 0.000002101 -0.000006050 -0.000012911 -0.000002085 -0.000022543 0.000010162 -0.000002426 0.000013051 0.000009776 -0.000009493 0.000004962 0.000001629 0.000005406 -0.000001236 0.000000764 0.000003177 -0.000012445 -0.000001971 -0.000007153 0.000012409 0.000012416 0.000004187 -0.000000261 -0.000017967 0.000017026 0.000003725 0.000001567 -0.000003421 0.000002887 -0.000001955 0.000009130 0.000000656 0.000006297 -0.000004215 -0.000002829 -0.000001903 0.000007765 0.000019924 -0.000001990 -0.000003857 0.000006733 0.000002110 -0.000017648 -0.000012995 0.000003688 0.000009065 -0.000007383 -0.000002301 0.000001967 0.000006597 -0.000003822 0.000000662 0.000005470 -0.000002947 0.000003780 -0.000012636 -0.000001695 0.000008810 0.000000629 0.000002088 -0.000004336 -0.000002888 0.000000293 -0.000006657 -0.000000493 -0.000001200 -0.000000174 0.000000940 -0.000002243 0.000003773 -0.000000887 0.000001039 0.000000996 -0.000003306 0.000001807 -0.000001255 -0.000001294 0.000002319 -0.000002617 -0.000002730 0.000001845 0.000000948 -0.000001312 0.000002866 -0.000002140 -0.000001817 0.000003266 -0.000001668 0.000000157 0.000002080 -0.000002880 0.000002725 0.000007903 -0.000011434 0.000005101 -0.000002908 -0.000000027 0.000002827 -0.000000067 -0.000003273 0.000003271 -0.000006264 -0.000001424 -0.000004862 0.000002130 0.000000938 0.000001226 -0.000005196 0.000003950 -0.000002658 -0.000003368 0.000004502 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000041368 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H18ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.6216999999998 0 1 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17182.inp" -scrdir="/scratch/" chk=000041368-Freq.chk nprocshared=8 mem=31GB #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 000041368 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 35 16 16 14 14 14 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 34.9688527 15.9949146 15.9949146 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 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 0 0 2 2 2 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 (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| 0.000301 0.000078 0.076763 0.024113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.098462e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1689.5484836777 244 564 244 78 78 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 38 38 38 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.921340 0.000000 6.035998 2.907143 0.000000 7.214291 2.999363 2.405050 0.000000 8.127706 2.738429 3.155379 1.405728 0.000000 7.743938 4.924367 4.407613 2.245597 2.313299 0.000000 8.699607 2.447833 3.138432 3.922586 4.468787 6.112611 0.000000 8.361498 1.452119 2.467518 2.499482 2.919207 4.641412 1.565626 0.000000 6.959444 2.496659 1.458271 1.482189 2.508456 3.695463 2.642948 1.556141 0.000000 8.357029 3.819169 3.615369 4.340326 5.252542 6.414848 1.552186 2.560995 3.012691 0.000000 8.327738 2.874166 3.083785 4.662457 5.107563 6.901660 1.550195 2.581162 3.310574 2.543435 0.000000 10.253964 2.928130 4.574108 4.955666 5.229780 6.994610 1.554852 2.494954 3.924709 2.531177 2.527652 0.000000 6.977947 4.366751 3.405715 1.381992 2.270377 1.352630 5.101304 3.765665 2.599322 5.223293 5.903957 6.138588 0.000000 4.626365 4.312166 1.415533 3.107028 4.028208 4.653198 4.320297 3.782731 2.483220 4.423006 4.153923 5.833190 3.617051 0.000000 8.363542 4.070798 4.217273 2.155519 1.356148 1.392020 5.732279 4.175916 3.575384 6.362602 6.433332 6.463572 2.152652 4.789752 0.000000 4.111438 5.273549 2.512491 3.514082 4.714947 4.755379 4.876960 4.425341 2.994064 4.529530 4.968555 6.397864 3.582224 1.416073 5.265689 0.000000 4.107435 5.044897 2.381174 4.167502 4.786462 5.465743 5.327260 4.842818 3.705077 5.601607 4.812536 6.800400 4.656127 1.414863 5.476499 2.455282 0.000000 2.792897 6.624802 3.777961 4.769606 5.907569 5.636483 6.217450 5.832847 4.396255 5.773772 6.168198 7.753388 4.600410 2.446439 6.287586 1.414013 2.829035 0.000000 2.796973 6.441409 3.690827 5.270044 5.964755 6.249903 6.573261 6.153232 4.907328 6.645482 6.039067 8.084940 5.480380 2.447292 6.466350 2.836882 1.408829 2.457386 0.000000 1.822374 7.103110 4.214331 5.500066 6.429333 6.308176 6.935719 6.549923 5.165123 6.701913 6.610913 8.485838 5.438333 2.803997 6.807884 2.434645 2.429355 1.406251 1.410150 0.000000 9.040417 2.119124 3.373032 2.613484 3.002884 4.456400 2.170572 1.118918 2.115376 2.816381 3.511927 2.602412 3.668708 4.571866 4.067896 4.988469 5.738158 6.397210 6.995617 7.256964 0.000000 6.773378 3.431847 2.128374 2.077974 3.356944 3.997600 2.849358 2.182235 1.104758 2.609493 3.688358 4.155776 2.713225 2.692393 4.212665 2.663033 4.080228 4.043367 5.089418 5.055288 2.431009 0.000000 8.773339 4.138489 4.121956 4.236189 5.191775 6.098256 2.219452 2.761380 3.163471 1.108589 3.522684 2.844732 4.939730 4.898135 6.160858 4.811674 6.198578 6.066582 7.214161 7.140571 2.570700 2.570383 0.000000 7.304531 4.194192 3.138786 4.197132 5.281020 6.236267 2.219126 2.930276 2.815432 1.107067 2.756991 3.511418 4.954552 3.642431 6.331001 3.597111 4.823056 4.758614 5.739601 5.696060 3.369117 2.243038 1.802074 0.000000 8.984813 4.624791 4.545079 5.440064 6.310049 7.517419 2.186991 3.513419 4.090614 1.105121 2.830726 2.708688 6.322453 5.290303 7.446668 5.370204 6.375271 6.512551 7.360133 7.404480 3.750330 3.687036 1.782688 1.776421 0.000000 8.917367 3.860424 4.096985 5.706391 6.188637 7.951130 2.185786 3.532614 4.313470 2.805327 1.106316 2.728832 6.910724 5.029463 7.512877 5.728761 5.634493 6.843268 6.759970 7.282013 4.327707 4.530852 3.842418 3.100178 2.642028 0.000000 8.766182 2.475049 3.317762 4.795933 4.938118 6.961962 2.188144 2.777195 3.646642 3.503136 1.102276 2.789952 6.129003 4.505232 6.290254 5.536028 4.964775 6.735187 6.269647 7.031765 3.745379 4.285143 4.371776 3.773095 3.838518 1.796836 0.000000 7.261953 3.300829 2.456566 4.466642 5.066911 6.669484 2.211002 2.900795 3.079046 2.789079 1.102513 3.506345 5.607580 3.275033 6.330918 4.112116 3.848204 5.214032 5.004688 5.573367 3.924737 3.401823 3.798193 2.544854 3.193225 1.793530 1.782308 0.000000 10.665574 2.534671 4.771127 5.080366 5.057355 7.044382 2.195732 2.689033 4.222748 3.496182 2.805242 1.102910 6.351302 6.130097 6.309596 6.882483 6.961573 8.251756 8.313804 8.867274 2.869032 4.700072 3.826360 4.373996 3.752858 3.121741 2.615482 3.829904 0.000000 10.707003 3.895945 5.288861 5.948093 6.288364 8.035210 2.197863 3.476132 4.796974 2.813039 2.732568 1.105459 7.114942 6.461265 7.539851 6.987128 7.371074 8.279218 8.601462 8.988882 3.653744 4.921516 3.267968 3.788282 2.535645 2.466312 3.098594 3.749221 1.793797 0.000000 10.707804 3.401079 5.084214 4.991031 5.293457 6.843851 2.213306 2.774855 4.147597 2.750151 3.505793 1.107440 6.032606 6.307925 6.398267 6.707562 7.406370 8.082408 8.667780 8.947082 2.408425 4.228750 2.612261 3.813749 2.979454 3.737122 3.824915 4.380279 1.791568 1.789488 0.000000 8.826846 1.004852 3.010895 2.530600 1.882465 4.168211 3.316460 1.995270 2.555752 4.538692 3.777147 3.834661 3.830779 4.312617 3.172474 5.276976 4.991963 6.588562 6.360472 7.031721 2.420415 3.579914 4.723579 4.806704 5.441963 4.809401 3.365911 4.030754 3.424354 4.850135 4.143781 0.000000 6.491402 5.101742 3.710227 2.182759 3.310739 2.173529 5.384224 4.258336 2.955713 5.192432 6.203680 6.513000 1.086242 3.618490 3.213178 3.158536 4.748623 4.038134 5.376891 5.060336 4.149045 2.662404 4.847419 4.780449 6.250769 7.133902 6.596044 5.811843 6.886536 7.408321 6.370449 4.708614 0.000000 9.168952 4.645650 5.128043 3.203729 2.138761 2.187672 6.556181 4.993670 4.567489 7.307942 7.212823 7.148273 3.200014 5.725255 1.086180 6.281308 6.265275 7.250301 7.237521 7.667134 4.857815 5.266540 7.108402 7.338305 8.372835 8.293414 6.941363 7.170173 6.859087 8.238291 7.074606 3.670190 4.228973 0.000000 4.953103 5.212339 2.819186 3.310808 4.663859 4.571753 4.556905 4.132661 2.760956 3.970606 4.958340 6.003778 3.277098 2.201393 5.196220 1.094523 3.458944 2.160328 3.930885 3.416460 4.492251 2.063569 4.049117 3.088448 4.836716 5.679016 5.641259 4.262019 6.602474 6.603456 6.157909 5.259335 2.671722 6.265576 0.000000 4.981119 4.729577 2.551398 4.402627 4.728416 5.765752 5.332366 4.837847 3.957350 5.886173 4.635797 6.696157 5.097658 2.165024 5.512774 3.436581 1.093615 3.922424 2.184321 3.430829 5.815848 4.566549 6.560260 5.251593 6.630942 5.476225 4.552893 3.763085 6.695427 7.265241 7.397166 4.672082 5.392752 6.179536 4.354343 0.000000 2.922036 7.442085 4.682680 5.403391 6.626627 6.073417 6.854709 6.517339 5.083831 6.200534 6.937907 8.357909 5.033413 3.440244 6.899996 2.179962 3.922728 1.093722 3.446186 2.175084 6.957213 4.537188 6.367668 5.171325 6.888136 7.549090 7.596470 6.024019 8.947720 8.855009 8.588850 7.411556 4.272856 7.881054 2.484216 5.016138 0.000000 2.929408 7.150972 4.557786 6.168725 6.713624 7.051572 7.419735 7.018790 5.851922 7.590621 6.735971 8.897207 6.401897 3.440975 7.182308 3.930432 2.177479 3.446256 1.093567 2.179735 7.909897 6.121889 8.216944 6.706825 8.263161 7.417912 6.857078 5.703653 9.049392 9.384261 9.545771 7.048723 6.365122 7.855889 5.024349 2.527210 4.346241 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4382538 0.1762391 0.1421373 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= 12880 NPrTT= 64734 LenC2= 11375 LenP2D= 36286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.21D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 233 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1317.43656329568 -1317.07940136912 0.357161926559 -1317.60087951144 -0.521478142324 -1317.78149970934 -0.180620197902 -1317.80246746570 -0.020967756356 -1317.81038899499 -0.007921529295 -1317.81123506326 -0.000846068268 -1317.81129774258 -0.000062679317 -1317.81131356083 -0.000015818250 -1317.81136957908 -0.000056018248 -1317.81136878450 0.000000794574 -1317.81137045262 -0.000001668114 -1317.81137054961 -0.000000096989 -1317.81137064795 -0.000000098344 -1317.81137065152 -0.000000003568 -1317.81137065217 -0.000000000647 -1317.81137065216 0.000000000004 -1317.81137065218 -0.000000000017 -1317.81137065 18 1.312482299760e+03 -6.470370665715e+03 2.150528511625e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274989. IVT= 201054 IEndB= 201054 NGot= 4160749568 MDV= 3713827520 LenX= 3713827520 LenY= 3713767543 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085196. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 3.44D+02 9.20D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.02D+02 1.95D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 6.06D-01 1.57D-01. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 6.06D-04 3.47D-03. 75 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.09D-07 2.26D-05. 8 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 7.94D-12 3.07D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.02D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 542 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.327 3.838 162.363 -9.394 0.750 157.861 380.106 4.827 258.106 -37.674 8.340 327.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2546.200S Tue May 9 08:49:08 2017 -100.71057 -18.81672 -18.74408 -14.11165 -14.06218 -14.02483 -10.03046 -9.99378 -9.99100 -9.97756 -9.97320 -9.96728 -9.93956 -9.93924 -9.93653 -9.93055 -9.92091 -9.89413 -9.87709 -9.86808 -9.18957 -7.01541 -7.00153 -7.00126 -1.02768 -0.99489 -0.92301 -0.85524 -0.82230 -0.80247 -0.77307 -0.74662 -0.71199 -0.70514 -0.66827 -0.62162 -0.60834 -0.60627 -0.60182 -0.58964 -0.57110 -0.55182 -0.52493 -0.50792 -0.48440 -0.46560 -0.45561 -0.44933 -0.43706 -0.43219 -0.42701 -0.41099 -0.40946 -0.40583 -0.39499 -0.38108 -0.37526 -0.37156 -0.35928 -0.34844 -0.34399 -0.33554 -0.32733 -0.32180 -0.31409 -0.30973 -0.30354 -0.28799 -0.28429 -0.28196 -0.27666 -0.27527 -0.27155 -0.25843 -0.25568 -0.24450 -0.21765 -0.21213 -0.07403 -0.06771 -0.05430 -0.02396 -0.02308 0.03500 0.03853 0.05396 0.06861 0.07920 0.08738 0.09345 0.09731 0.10458 0.11432 0.11871 0.12087 0.12510 0.13160 0.13505 0.14034 0.14390 0.14950 0.15504 0.15666 0.16547 0.17003 0.18110 0.18750 0.19204 0.19383 0.19925 0.20615 0.21365 0.21805 0.22251 0.22735 0.24317 0.24575 0.25511 0.26354 0.26638 0.27112 0.28175 0.28321 0.29144 0.29266 0.30084 0.31556 0.31936 0.32003 0.32302 0.33957 0.34164 0.34503 0.35268 0.36759 0.37235 0.37594 0.37915 0.38096 0.38632 0.39068 0.39316 0.39491 0.40245 0.41265 0.41782 0.42467 0.43330 0.44385 0.45186 0.46232 0.47319 0.49007 0.49078 0.49637 0.50873 0.51332 0.54148 0.56197 0.58766 0.59398 0.59839 0.60147 0.60725 0.61700 0.62877 0.63322 0.65635 0.67799 0.68143 0.68620 0.71392 0.73608 0.75562 0.76383 0.77469 0.78444 0.80334 0.83055 0.84395 0.86889 0.88112 0.89378 0.91564 0.92414 0.93337 0.94978 0.96445 0.98701 0.99344 1.01250 1.01637 1.03104 1.03887 1.04822 1.06331 1.07657 1.11008 1.12334 1.12921 1.13759 1.15798 1.16480 1.16978 1.17316 1.20218 1.22916 1.24250 1.27130 1.29717 1.31580 1.33138 1.35467 1.36303 1.39483 1.40280 1.44678 1.50908 1.78073 1.85300 5.86767 5.89848 5.90240 8.79679 22.25046 22.41281 22.44389 22.46183 22.48937 22.54620 22.56092 22.59745 22.63363 22.64245 22.66135 22.67240 22.68533 22.74841 31.40761 31.43884 31.46679 41.56131 41.56903 217.69846 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 Cl O O N N N 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 -0.051995 -0.450288 -0.240430 -0.090124 -0.067529 -0.106359 0.305511 -0.068663 -0.159509 -0.769758 -0.717627 -0.732427 -0.145972 0.426756 -0.270462 -0.319201 -0.374251 -0.204277 -0.180669 -0.124636 0.182948 0.237345 0.206093 0.216036 0.230261 0.191361 0.255318 0.229060 0.259416 0.210590 0.195828 0.360912 0.278260 0.271645 0.229648 0.269358 0.256995 0.260836 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 Cl O O N N N C C C C C C C C C C C C C C -0.051995 -0.089376 -0.240430 -0.090124 -0.067529 -0.106359 0.305511 0.114285 0.077837 -0.117368 -0.041889 -0.066593 0.132288 0.426756 0.001183 -0.089553 -0.104893 0.052718 0.080167 -0.124636 0.00000 2.07039551e-01 -3.13520458e-01 9.39219288e-01 2.34327147e+02 3.83841086e+00 1.62362951e+02 -9.39424073e+00 7.50379557e-01 1.57861364e+02 -9.1053 -2.9353 0.0017 0.0023 0.0027 4.2473 14.8599 20.1064 38.1830 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0844 20.1037 38.1636 54.9285 69.3394 92.2353 97.3233 114.5513 165.7444 178.2044 200.4749 226.3343 246.2223 251.9969 263.9928 286.4159 294.4216 300.4965 321.3816 348.5883 353.1704 378.5295 400.2966 411.6499 442.8959 470.8406 511.5897 522.7221 589.8112 623.7618 645.3023 654.5747 676.6777 697.8881 722.3697 733.7972 791.8290 800.3044 811.2010 828.0314 837.6148 859.6161 864.2429 914.1868 921.1565 927.8434 933.2632 937.4344 950.7422 957.5889 958.5571 991.0140 994.3741 1011.4415 1033.9544 1072.8786 1088.8248 1108.7188 1114.8438 1146.6767 1161.4481 1179.1326 1191.1731 1200.0835 1226.2972 1245.4839 1252.2272 1279.9429 1290.5829 1304.0225 1307.6688 1329.5955 1342.4382 1357.7463 1367.9326 1372.4592 1373.3134 1395.8742 1401.1226 1425.3382 1431.2463 1452.0401 1466.3770 1469.8904 1474.3904 1478.2444 1490.2316 1503.0544 1584.5567 1602.1771 2880.9483 2956.6145 2974.0288 2990.3347 3032.1854 3046.0229 3064.6458 3068.3368 3085.5222 3098.3626 3110.9485 3146.3918 3162.5571 3171.9547 3181.6991 3249.8276 3259.7230 3301.7150 5.6908 4.4655 3.4687 4.7214 4.3939 6.5652 6.9929 5.2631 5.4219 3.9002 1.2304 3.7651 3.5791 1.4555 1.5764 1.7728 2.1409 6.5460 5.8274 2.6226 4.7033 3.0872 6.1337 2.9789 2.7897 3.6632 3.1463 3.2775 6.3132 7.1272 2.5734 2.0477 1.7536 3.6048 5.8095 4.7530 2.3842 1.7953 1.4444 1.7801 3.6981 1.4129 3.2924 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