Gaussian 09 GINC-KIMIK2034 CBGUSER 000278298 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.18609999999984 0 1 AuxInfo=1/0/N:18,9,13,8,12,16,17,7,11,10,15,14,19,20,21,6,4,3,5,1,2/E:(6,7)(13,14)(20,21)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1,21.1/rA:41O1O1N2N2NNCCCC3CCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;s11;s9;s3s10s12;s4s10s13;s11;s11;s7;s1s5s16;s2s5s17;s3s4s6;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18066.inp" -scrdir="/scratch/" chk=000278298.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 000278298 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 20 14 21 15 21 19 20 39 21 40 41 8 9 18 22 10 23 24 13 25 26 14 15 12 16 17 27 14 28 29 15 30 31 19 32 33 20 34 35 36 37 38 1.2113 1.2124 1.3618 1.3846 1.3604 1.3847 1.4297 1.4208 1.0314 1.3886 1.0101 1.0105 1.5443 1.5399 1.5307 1.1183 1.4991 1.1114 1.1082 1.5303 1.106 1.1073 1.4117 1.4174 1.5444 1.5361 1.5368 1.1213 1.507 1.1088 1.1146 1.5032 1.1136 1.1127 1.5046 1.1108 1.1218 1.5081 1.1116 1.1128 1.0959 1.0955 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 19 19 20 21 21 40 8 8 8 9 9 18 7 7 7 10 10 23 7 7 7 13 13 25 8 8 14 12 12 12 16 16 17 11 11 11 14 14 28 9 9 9 15 15 30 3 3 10 4 4 10 11 11 11 19 19 32 11 11 11 20 20 34 7 7 7 36 36 37 1 1 5 2 2 5 3 3 4 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 20 39 39 40 41 41 9 18 22 18 22 22 10 23 24 23 24 24 13 25 26 25 26 26 14 15 15 16 17 27 17 27 27 14 28 29 28 29 29 15 30 31 30 31 31 10 12 12 10 13 13 19 32 33 32 33 33 20 34 35 34 35 35 36 37 38 37 38 38 5 16 16 5 17 17 4 6 6 117.042 116.9944 125.5382 117.0887 117.3613 118.1703 118.2164 116.6346 109.6824 110.5187 108.428 110.9544 108.5608 108.6304 112.8024 109.5907 108.9011 108.7795 110.4545 106.0914 110.5317 110.4392 110.0079 109.7881 110.0918 105.8827 121.6679 121.0088 117.2907 111.32 110.8634 108.4191 110.1423 108.0341 107.9413 111.0572 110.9019 110.1231 110.2392 109.6831 104.6486 112.7982 110.4697 110.3214 108.317 109.9229 104.6817 122.089 114.8706 123.0403 122.0585 115.0508 122.8832 114.8226 110.7521 109.6875 108.5693 107.8618 104.6151 113.3605 111.0101 110.1541 108.94 108.2994 104.6811 112.0328 111.552 111.3016 107.3629 107.18 107.1453 117.6707 125.0328 117.2872 118.9229 124.6663 116.3924 124.4659 117.649 117.8221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 21 21 14 14 21 21 15 15 20 20 39 39 19 19 39 39 40 40 41 41 9 9 9 18 18 18 22 22 22 8 8 8 18 18 18 22 22 22 8 8 8 9 9 9 22 22 22 7 7 23 23 24 24 7 7 7 25 25 25 26 26 26 8 8 15 15 8 8 14 14 16 16 16 17 17 17 27 27 27 12 12 12 17 17 17 27 27 27 12 12 12 16 16 16 27 27 27 11 11 28 28 29 29 9 9 30 30 31 31 11 11 32 32 33 33 11 11 34 34 35 35 3 3 3 3 4 4 4 4 5 5 5 5 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 14 14 21 21 15 15 21 21 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 10 12 4 6 10 13 3 6 1 16 1 16 2 17 2 17 3 4 3 4 10 23 24 10 23 24 10 23 24 13 25 26 13 25 26 13 25 26 36 37 38 36 37 38 36 37 38 14 15 14 15 14 15 15 30 31 15 30 31 15 30 31 3 12 3 12 4 13 4 13 14 28 29 14 28 29 14 28 29 19 32 33 19 32 33 19 32 33 20 34 35 20 34 35 20 34 35 3 10 3 10 3 10 4 10 4 10 4 10 1 5 1 5 1 5 2 5 2 5 2 5 0.0247 179.901 -2.2466 174.7965 -0.8291 178.2026 2.6417 -174.3967 177.6517 -1.2932 -3.6393 177.4158 177.1894 -4.3031 -1.5164 176.9911 166.5216 -16.2347 16.7004 -166.0558 49.1281 -72.2243 172.1285 171.7721 50.4196 -65.2275 -69.2652 169.3823 53.7352 -63.2779 175.0292 58.5088 174.3369 52.644 -63.8764 55.0331 -66.6598 176.8198 -62.6667 57.7292 177.3461 59.2314 179.6273 -60.7558 178.4935 -61.1107 58.5062 162.8883 -19.2448 -75.3001 102.5668 40.7578 -141.3753 45.4279 -75.957 168.783 167.5041 46.1193 -69.1408 -76.3094 162.3058 47.0457 179.5216 -0.3444 1.5788 -178.2873 -179.1131 1.9315 -1.1559 179.8887 -80.7529 156.3014 40.9458 156.2677 33.322 -82.0336 37.9485 -84.9972 159.6472 -75.3942 161.2064 46.2354 47.9976 -75.4019 169.6272 165.674 42.2746 -72.6964 70.3007 -52.6983 -168.1756 -53.3568 -176.3558 68.1668 -171.0906 65.9104 -49.567 88.5481 -91.577 -148.1252 31.7497 -33.4073 146.4676 165.7063 -15.2709 -71.6956 107.3272 42.1302 -138.847 159.5356 -21.6056 -75.9077 102.9511 36.9175 -144.2236 -149.2851 32.3032 -25.152 156.4362 88.1577 -90.254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12182 LenP2D= 38855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.52D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00358 0.00425 0.00500 0.00579 0.00595 0.00691 0.00906 0.01070 0.01130 0.01232 0.01255 0.01359 0.01473 0.01644 0.01840 0.01939 0.02055 0.02406 0.02694 0.03009 0.03488 0.03844 0.03893 0.04069 0.04253 0.04434 0.04528 0.04650 0.04810 0.04825 0.04908 0.05325 0.05453 0.05471 0.05520 0.05533 0.05740 0.06037 0.06074 0.07975 0.08035 0.09318 0.09555 0.09572 0.09654 0.09692 0.09865 0.09939 0.10702 0.11782 0.12837 0.14565 0.15559 0.15879 0.15992 0.16000 0.16004 0.16012 0.16048 0.16860 0.17501 0.19588 0.20991 0.22745 0.23714 0.24321 0.24822 0.24982 0.24991 0.25026 0.25147 0.25455 0.26147 0.27336 0.27634 0.28064 0.28120 0.28733 0.28851 0.29495 0.30573 0.31317 0.31427 0.31528 0.31666 0.31755 0.32017 0.32199 0.32266 0.32326 0.32348 0.32443 0.32448 0.32515 0.32538 0.32781 0.32810 0.32919 0.33041 0.34125 0.34164 0.34435 0.39183 0.40198 0.41653 0.42530 0.42973 0.45926 0.46359 0.47457 0.47889 0.48431 0.50501 0.53235 0.90988 0.98862 RFO step: Lambda=-6.42297170D-07. 1 2 0.00068694 0.00000053 0.00000054 0.00000029 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.37671 2.37894 2.58291 2.59716 2.58339 2.59080 2.67835 2.66882 1.94294 2.60027 1.92019 1.92108 2.92980 2.92343 2.91435 2.10051 2.88134 2.10186 2.09398 2.91446 2.09153 2.09637 2.69560 2.69462 2.95479 2.92623 2.92636 2.09304 2.86811 2.08865 2.08849 2.86858 2.09668 2.08804 2.88130 2.09566 2.08314 2.88127 2.08459 2.09637 2.09257 2.09097 2.08939 2.03729 2.03493 2.23162 2.02363 2.02790 2.07996 2.07972 2.12344 1.90865 1.93793 1.88672 1.95611 1.87776 1.89437 1.98289 1.88913 1.90376 1.90975 1.92663 1.84634 1.93536 1.92323 1.90295 1.91545 1.92065 1.86487 2.13489 2.11940 2.02833 1.96110 1.94075 1.88221 1.91110 1.88235 1.88359 1.96669 1.89409 1.91331 1.92440 1.88524 1.87816 1.97126 1.91640 1.95115 1.88360 1.88898 1.84710 2.13341 2.01214 2.13749 2.13707 2.02077 2.12531 1.99018 1.92177 1.94468 1.87101 1.85819 1.87247 1.97681 1.95671 1.91615 1.87201 1.87110 1.86571 1.93353 1.94703 1.93943 1.88002 1.88029 1.88081 2.08974 2.16494 2.02835 2.10170 2.16782 2.01334 2.19492 2.03935 2.04890 -0.00700 -3.13047 -0.01791 3.12949 0.00060 3.13377 0.02105 -3.12637 3.08843 -0.03539 -0.04334 3.11602 3.13440 -0.03337 -0.01704 3.09837 3.13455 -0.00174 0.00478 -3.13150 0.81308 -1.31175 2.97041 2.98058 0.85574 -1.14528 -1.22648 2.93187 0.93085 -1.10092 3.05796 1.01641 3.02546 0.90115 -1.14040 0.94430 -1.18001 3.06162 -1.11305 0.98124 3.08053 1.02723 3.12152 -1.06237 3.09861 -1.09029 1.00901 2.88788 -0.29120 -1.28199 1.82212 0.74306 -2.43602 0.83229 -1.27089 2.96775 2.96115 0.85797 -1.18658 -1.27459 2.90542 0.86087 3.13161 -0.02941 0.02566 -3.13535 -3.12862 0.02189 -0.02234 3.12818 -1.18326 2.96361 0.91683 2.95076 0.81445 -1.23233 0.88891 -1.24740 2.98900 -1.28949 2.88999 0.81451 0.87622 -1.22748 2.98022 2.92160 0.81790 -1.25759 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0.00019 0.00035 0.00013 -0.00073 0.00047 -0.00042 0.00078 0.00058 0.00029 0.00028 -0.00002 0.00067 0.00093 0.00060 0.00042 0.00068 0.00034 0.00056 0.00082 0.00049 -0.00039 0.00029 -0.00023 -0.00016 0.00051 -0.00001 -0.00012 0.00055 0.00003 0.00013 0.00018 -0.00023 -0.00008 -0.00003 -0.00044 -0.00014 -0.00010 -0.00050 0.00076 -0.00036 0.00060 -0.00053 0.00104 -0.00008 -0.00047 -0.00019 -0.00058 -0.00030 -0.00041 -0.00013 -0.00288 0.00079 -0.00339 0.00028 -0.00296 0.00071 0.00028 -0.00034 0.00024 -0.00038 0.00054 -0.00008 2.37703 2.37929 2.58289 2.59724 2.58332 2.59088 2.67799 2.66842 1.94298 2.60019 1.92006 1.92094 2.92977 2.92351 2.91435 2.10051 2.88139 2.10189 2.09394 2.91437 2.09152 2.09633 2.69566 2.69463 2.95499 2.92645 2.92638 2.09305 2.86813 2.08856 2.08838 2.86867 2.09665 2.08805 2.88146 2.09565 2.08307 2.88139 2.08453 2.09635 2.09254 2.09091 2.08933 2.03729 2.03500 2.23158 2.02363 2.02793 2.07975 2.07957 2.12380 1.90859 1.93794 1.88680 1.95601 1.87783 1.89437 1.98291 1.88900 1.90385 1.90958 1.92675 1.84641 1.93536 1.92326 1.90287 1.91542 1.92066 1.86495 2.13497 2.11932 2.02832 1.96116 1.94082 1.88196 1.91122 1.88236 1.88356 1.96652 1.89412 1.91310 1.92427 1.88539 1.87852 1.97121 1.91639 1.95114 1.88350 1.88898 1.84729 2.13343 2.01213 2.13750 2.13708 2.02072 2.12536 1.98989 1.92170 1.94475 1.87068 1.85842 1.87289 1.97659 1.95676 1.91615 1.87207 1.87094 1.86601 1.93343 1.94700 1.93943 1.88004 1.88030 1.88091 2.08962 2.16488 2.02859 2.10160 2.16776 2.01352 2.19485 2.03942 2.04891 -0.00675 -3.13134 -0.01783 3.12948 0.00062 3.13407 0.02084 -3.12650 3.09067 -0.03665 -0.04090 3.11497 3.13484 -0.03234 -0.01680 3.09921 3.13451 -0.00186 0.00459 -3.13178 0.81324 -1.31130 2.97080 2.98058 0.85604 -1.14504 -1.22641 2.93224 0.93115 -1.10101 3.05788 1.01626 3.02546 0.90117 -1.14045 0.94430 -1.17998 3.06158 -1.11283 0.98140 3.08080 1.02731 3.12154 -1.06223 3.09872 -1.09024 1.00917 2.88792 -0.29148 -1.28222 1.82156 0.74289 -2.43651 0.83238 -1.27064 2.96778 2.96125 0.85824 -1.18653 -1.27440 2.90577 0.86100 3.13087 -0.02894 0.02525 -3.13457 -3.12804 0.02218 -0.02206 3.12815 -1.18259 2.96455 0.91742 2.95118 0.81513 -1.23199 0.88948 -1.24657 2.98949 -1.28988 2.89028 0.81427 0.87605 -1.22697 2.98021 2.92147 0.81845 -1.25756 1.23265 -0.88873 -2.96013 -0.94514 -3.06652 1.14528 -2.98980 1.17200 -0.89939 1.55223 -1.57232 -2.61195 0.54669 -0.56364 2.59500 2.85464 -0.29503 -1.30685 1.82666 0.68481 -2.46486 2.75071 -0.40584 -1.40114 1.72550 0.59895 -2.55760 -2.62978 0.53850 -0.46152 2.70676 1.53733 -1.57758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000334 0.000040 0.003542 0.000687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.186670e-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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 20 14 21 15 21 19 20 39 21 40 41 8 9 18 22 10 23 24 13 25 26 14 15 12 16 17 27 14 28 29 15 30 31 19 32 33 20 34 35 36 37 38 1.2577 1.2589 1.3668 1.3744 1.3671 1.371 1.4173 1.4123 1.0282 1.376 1.0161 1.0166 1.5504 1.547 1.5422 1.1115 1.5247 1.1123 1.1081 1.5423 1.1068 1.1094 1.4264 1.4259 1.5636 1.5485 1.5486 1.1076 1.5177 1.1053 1.1052 1.518 1.1095 1.1049 1.5247 1.109 1.1024 1.5247 1.1031 1.1093 1.1073 1.1065 1.1057 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 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 14 15 19 19 20 21 21 40 8 8 8 9 9 18 7 7 7 10 10 23 7 7 7 13 13 25 8 8 14 12 12 12 16 16 17 11 11 11 14 14 28 9 9 9 15 15 30 3 3 10 4 4 10 11 11 11 19 19 32 11 11 11 20 20 34 7 7 7 36 36 37 1 1 5 2 2 5 3 3 4 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 20 39 39 40 41 41 9 18 22 18 22 22 10 23 24 23 24 24 13 25 26 25 26 26 14 15 15 16 17 27 17 27 27 14 28 29 28 29 29 15 30 31 30 31 31 10 12 12 10 13 13 19 32 33 32 33 33 20 34 35 34 35 35 36 37 38 37 38 38 5 16 16 5 17 17 4 6 6 116.7279 116.5932 127.8622 115.9456 116.19 119.1731 119.1591 121.6643 109.3574 111.0353 108.101 112.0767 107.5879 108.5392 113.6114 108.239 109.0776 109.4206 110.3879 105.7873 110.8881 110.1929 109.0312 109.7472 110.0453 106.8494 122.3199 121.4329 116.2148 112.3627 111.197 107.8425 109.4978 107.8504 107.9217 112.683 108.5231 109.6248 110.2601 108.0163 107.6105 112.9446 109.8016 111.7929 107.9223 108.2306 105.8313 122.2353 115.2873 122.4689 122.4453 115.7815 121.7714 114.0287 110.1092 111.4217 107.2011 106.4666 107.2848 113.263 112.1111 109.7874 107.258 107.2061 106.8975 110.783 111.5566 111.121 107.7172 107.7327 107.7623 119.7335 124.0421 116.2159 120.4183 124.2072 115.3561 125.7596 116.8464 117.3932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 21 21 14 14 21 21 15 15 20 20 39 39 19 19 39 39 40 40 41 41 9 9 9 18 18 18 22 22 22 8 8 8 18 18 18 22 22 22 8 8 8 9 9 9 22 22 22 7 7 23 23 24 24 7 7 7 25 25 25 26 26 26 8 8 15 15 8 8 14 14 16 16 16 17 17 17 27 27 27 12 12 12 17 17 17 27 27 27 12 12 12 16 16 16 27 27 27 11 11 28 28 29 29 9 9 30 30 31 31 11 11 32 32 33 33 11 11 34 34 35 3 3 3 3 4 4 4 4 5 5 5 5 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 14 14 21 21 15 15 21 21 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 10 12 4 6 10 13 3 6 1 16 1 16 2 17 2 17 3 4 3 4 10 23 24 10 23 24 10 23 24 13 25 26 13 25 26 13 25 26 36 37 38 36 37 38 36 37 38 14 15 14 15 14 15 15 30 31 15 30 31 15 30 31 3 12 3 12 4 13 4 13 14 28 29 14 28 29 14 28 29 19 32 33 19 32 33 19 32 33 20 34 35 20 34 35 20 34 35 3 10 3 10 3 10 4 10 4 10 4 10 1 5 1 5 1 5 2 5 2 5 2 -0.4011 -179.3628 -1.026 179.3065 0.0342 179.5516 1.2062 -179.1279 176.954 -2.028 -2.483 178.5351 179.5881 -1.912 -0.9761 177.5238 179.5963 -0.0998 0.2742 -179.4219 46.586 -75.158 170.1919 170.7745 49.0304 -65.6196 -70.2723 167.9837 53.3336 -63.078 175.2081 58.2358 173.3462 51.6323 -65.34 54.1042 -67.6097 175.4179 -63.7733 56.2207 176.5014 58.8557 178.8497 -60.8696 177.5371 -62.4689 57.8119 165.4632 -16.6844 -73.4525 104.3998 42.5743 -139.5734 47.6866 -72.8168 170.0393 169.6612 49.1579 -67.986 -73.0286 166.468 49.3241 179.4278 -1.6849 1.4704 -179.6424 -179.2568 1.2542 -1.2798 179.2313 -67.7958 169.8025 52.5303 169.0664 46.6647 -70.6075 50.931 -71.4707 171.2572 -73.8824 165.5845 46.6679 50.2034 -70.3297 170.7538 167.3953 46.8622 -72.0543 70.6178 -50.9311 -169.5898 -54.1477 -175.6966 65.6448 -171.2947 67.1564 -51.5023 88.8926 -90.0664 -149.6876 31.3534 -32.3538 148.6872 163.5859 -16.8931 -74.8437 104.6773 39.2606 -141.2184 157.7689 -23.298 -80.0855 98.8476 34.4867 -146.5802 -150.6913 30.8729 -26.4567 155.1075 88.0515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 268.18609999999984 AuxInfo=1/0/N:18,9,13,8,12,16,17,7,11,10,15,14,19,20,21,6,4,3,5,1,2/E:(6,7)(13,14)(20,21)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1,21.1/rA:41O1O1N2N2NNCCCC3CCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;s11;s9;s3s10s12;s4s10s13;s11;s11;s7;s1s5s16;s2s5s17;s3s4s6;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.532663 0.000000 4.603465 6.231951 0.000000 6.964850 8.309903 2.450406 0.000000 2.262731 2.270412 4.966226 7.300267 0.000000 5.910463 8.479148 2.372715 2.374935 6.928916 0.000000 8.440916 7.539304 4.943907 4.217296 7.648156 6.374440 0.000000 7.078167 6.175723 3.800193 3.797428 6.218187 5.625919 1.544255 0.000000 9.192528 8.688145 5.127143 3.744304 8.626222 6.091385 1.539899 2.521480 0.000000 6.313912 6.393884 2.426862 2.430313 5.910474 4.127080 2.535016 1.499078 2.894785 0.000000 3.689404 3.644644 3.233382 5.070325 2.851668 5.415601 4.977062 3.680659 6.011313 3.404327 0.000000 4.192244 4.020864 2.419036 4.293518 3.402471 4.789269 4.515394 3.020374 5.293677 2.565877 1.544397 0.000000 8.635454 8.907631 4.288629 2.417059 8.448435 4.788253 2.523149 3.006182 1.530349 2.565582 5.841563 5.128555 0.000000 4.963136 5.525013 1.361773 2.788640 4.713202 3.601121 3.846748 2.542045 4.297690 1.411658 2.515704 1.507019 3.825401 0.000000 7.178694 7.766515 2.787158 1.360385 7.101135 3.600612 2.869317 2.538767 2.526761 1.417359 4.619955 3.830988 1.503243 2.415878 0.000000 2.413248 4.161014 3.309806 5.405694 2.506109 5.092756 6.227401 4.984750 7.115900 4.357903 1.536070 2.543561 6.667890 3.220455 5.323940 0.000000 4.136522 2.413329 4.674763 6.494855 2.489556 6.917888 5.655187 4.396680 6.879106 4.556170 1.536827 2.537239 6.985130 3.830356 5.890185 2.519356 0.000000 9.412263 7.782477 6.275111 5.711583 8.307848 7.856422 1.530737 2.526856 2.529904 3.869308 5.803992 5.410255 3.880774 5.060410 4.353677 7.203117 6.124964 0.000000 1.211318 3.605707 4.138492 6.481862 1.429736 5.843343 7.441596 6.072050 8.305538 5.473195 2.562036 3.223770 7.893103 4.188297 6.484647 1.504645 2.929714 8.327327 0.000000 3.592728 1.212396 5.231501 7.352062 1.420803 7.435729 6.912886 5.531446 8.035000 5.563931 2.544427 3.140174 8.098654 4.603846 6.891545 2.951069 1.508077 7.358126 2.534616 0.000000 5.746264 7.598930 1.384614 1.384678 6.321980 1.388590 5.040997 4.240493 4.858273 2.741457 4.449106 3.695086 3.691680 2.342236 2.340515 4.484276 5.932375 6.500757 5.400513 6.592370 0.000000 8.387366 7.779910 5.067778 4.286252 7.735838 6.358781 1.118267 2.174173 2.172116 2.853283 4.934435 4.781206 2.711787 4.072272 3.058671 6.065109 5.676579 2.165034 7.404719 7.051677 5.100512 0.000000 7.376397 6.049982 4.193767 4.330738 6.332334 6.090399 2.184257 1.111434 2.864207 2.134306 4.134731 3.185355 3.557572 2.942573 3.135624 5.490776 4.652400 2.694108 6.372354 5.579247 4.714011 3.092005 0.000000 6.620631 5.395934 4.070237 4.523641 5.571203 6.096097 2.172927 1.108216 3.475466 2.153255 3.008745 2.746577 3.947815 2.745058 3.372104 4.434375 3.498393 2.801334 5.526562 4.755179 4.748370 2.449854 1.773757 0.000000 10.216162 9.642083 6.157863 4.572559 9.644759 6.945444 2.187206 3.489205 1.105951 3.954242 6.972987 6.351896 2.170496 5.363803 3.464928 8.079387 7.792024 2.727285 9.319029 9.007474 5.785066 2.556385 3.827872 4.329637 0.000000 9.398480 8.676769 5.301884 4.065705 8.733371 6.333926 2.182683 2.750321 1.107264 3.165096 6.314968 5.372008 2.175364 4.463704 2.921600 7.468066 7.108708 2.810385 8.521050 8.124997 5.098486 3.095667 2.647531 3.792813 1.766188 0.000000 4.545870 4.522464 3.414086 4.767143 3.894831 5.426793 4.301547 3.245167 5.416407 3.073960 1.121333 2.176446 5.258105 2.589295 4.193395 2.164111 2.163543 5.176400 3.485411 3.482032 4.387621 4.064235 3.956518 2.508832 6.290422 5.889874 0.000000 5.055351 3.812571 3.295402 4.818170 3.841769 5.646569 4.194145 2.665921 5.059016 2.732396 2.199202 1.108802 5.206720 2.157933 4.104840 3.475248 2.614575 4.828220 4.022640 3.211074 4.451226 4.651534 2.520019 2.358273 6.097200 4.998269 2.697473 0.000000 3.618041 3.850420 2.547726 4.746523 2.954576 4.786539 5.520535 4.003347 6.160710 3.406779 2.193641 1.114636 5.902787 2.155244 4.523921 2.657542 2.977861 6.405106 2.823922 3.034360 3.903504 5.845864 3.991960 3.820539 7.247735 6.121576 3.086006 1.759817 0.000000 8.919177 9.415716 4.740559 2.778346 8.857915 5.001679 2.913552 3.618145 2.184936 3.187877 6.144476 5.679817 1.113574 4.372150 2.133532 6.865043 7.323711 4.251769 8.198186 8.536269 4.045336 2.663696 4.370672 4.376614 2.435071 3.086669 5.409201 5.867396 6.514248 0.000000 9.285289 9.729428 4.759878 2.597067 9.211284 4.853294 3.486620 3.928661 2.182387 3.379185 6.729390 5.873567 1.112704 4.507292 2.153552 7.474828 7.913252 4.702551 8.626160 8.936694 3.944762 3.777832 4.280807 4.941308 2.578367 2.443005 6.235111 5.957758 6.520385 1.762454 0.000000 2.846988 4.671690 4.123762 5.971514 3.105189 5.662934 6.621644 5.544252 7.592593 4.999486 2.191433 3.490551 7.132084 4.037254 5.885186 1.110753 2.907086 7.570234 2.135926 3.486330 5.134406 6.282813 6.183906 4.892495 8.476994 8.072266 2.400116 4.350342 3.746153 7.168666 7.998872 0.000000 2.627298 5.116075 2.527140 4.612426 3.350632 4.029437 6.169092 4.978870 6.844489 4.045077 2.186064 2.685391 6.177063 2.850953 4.771873 1.121769 3.487769 7.325089 2.134885 3.928197 3.570475 5.997082 5.533746 4.653189 7.814867 7.209617 2.587508 3.767765 2.730814 6.351491 6.887104 1.766617 0.000000 5.165659 2.597609 5.058777 6.626988 3.380915 7.380727 5.124866 3.926067 6.421144 4.431035 2.196005 2.742546 6.762185 3.984235 5.825065 3.495177 1.111588 5.364025 3.960812 2.144328 6.256473 5.270197 4.041326 2.974258 7.291981 6.580477 2.552089 2.365507 3.338851 7.170284 7.702714 3.913691 4.345528 0.000000 4.466367 2.920671 5.415886 7.125203 2.990511 7.533577 6.106938 5.030437 7.426892 5.249398 2.185972 3.496719 7.535585 4.624516 6.517925 2.837051 1.112752 6.515312 3.325160 2.136894 6.598697 5.951014 5.428592 4.030421 8.258839 7.779626 2.432470 3.640874 3.992497 7.733053 8.525941 2.785999 3.883948 1.760913 0.000000 9.703185 7.819896 6.522182 6.022990 8.493100 8.153157 2.191546 2.817890 2.796108 4.162979 6.187441 5.572739 4.241128 5.297425 4.681175 7.629698 6.432822 1.095932 8.624990 7.515528 6.786153 3.097276 2.531192 3.229407 3.052229 2.628087 5.729115 4.841542 6.460765 4.827951 4.896377 8.120478 7.755691 5.591438 6.953560 0.000000 9.131315 7.170672 6.500086 6.284146 7.865325 8.274197 2.185239 2.771131 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2.186806 4.437410 2.917415 7.344892 7.314841 2.843179 8.419849 8.334565 5.060181 3.078339 2.644492 3.786541 1.779728 0.000000 4.587531 4.573827 3.620931 4.957998 3.871391 5.688982 4.336552 3.226044 5.473681 3.159522 1.107587 2.175522 5.368663 2.720842 4.329371 2.162420 2.163416 5.160047 3.494387 3.492699 4.603301 4.149551 3.884120 2.428453 6.359378 5.892557 0.000000 5.209375 4.074102 3.314624 4.837774 3.990654 5.631177 4.218963 2.683538 5.073021 2.738807 2.182783 1.105266 5.224524 2.164929 4.121328 3.517484 2.688868 4.866177 4.140910 3.399844 4.456843 4.677932 2.537917 2.388371 6.113637 4.983022 2.566830 0.000000 3.742365 3.774331 2.531332 4.734516 2.897006 4.734672 5.560191 4.034685 6.170173 3.406831 2.197060 1.105180 5.909236 2.136008 4.518925 2.773256 2.897190 6.460953 2.888760 2.941025 3.879390 5.894388 4.027425 3.871027 7.261605 6.091680 3.088135 1.783862 0.000000 8.526523 9.642566 4.756993 2.823545 8.722956 5.055712 2.895987 3.587367 2.183799 3.169504 6.155130 5.673242 1.109517 4.372430 2.138193 6.643739 7.498995 4.252877 7.940741 8.633796 4.074016 2.617627 4.364771 4.324727 2.450757 3.094152 5.504714 5.846070 6.495116 0.000000 8.917934 9.954899 4.741638 2.580537 9.087331 4.797697 3.511837 3.951018 2.205627 3.374892 6.758374 5.884092 1.104942 4.501628 2.138838 7.299444 8.087881 4.756157 8.393956 9.037062 3.912473 3.767673 4.341673 4.949379 2.597851 2.487268 6.338193 5.979346 6.515189 1.766584 0.000000 2.892243 4.655402 4.188429 5.928083 3.049225 5.756775 6.554991 5.479295 7.511779 4.946879 2.192825 3.530760 7.037907 4.049253 5.813970 1.108975 2.859721 7.516575 2.134165 3.434438 5.156366 6.208557 6.141180 4.817310 8.395389 7.980700 2.417483 4.352322 3.839275 7.018467 7.892884 0.000000 2.616370 5.180523 2.520747 4.393741 3.323555 4.002373 5.963503 4.816303 6.610140 3.859984 2.204519 2.754930 5.906513 2.775115 4.528750 1.102351 3.497420 7.159547 2.119620 3.939338 3.456388 5.750571 5.445919 4.496538 7.565860 6.993362 2.597078 3.811198 2.940787 6.003592 6.613292 1.780858 0.000000 5.213794 2.604213 5.145115 6.863172 3.348628 7.457198 5.625414 4.338173 6.861575 4.731503 2.213796 2.772772 7.144216 4.147769 6.134486 3.507683 1.103116 5.910117 3.962370 2.130624 6.387988 5.807786 4.372564 3.459355 7.772613 6.949597 2.574881 2.430338 3.206761 7.536048 8.051786 3.877877 4.370682 0.000000 4.506733 2.947618 5.463475 7.250239 2.968155 7.580234 6.426198 5.268636 7.699935 5.420369 2.189023 3.522176 7.757355 4.720857 6.690977 2.814581 1.109349 6.877011 3.317893 2.134494 6.664729 6.309957 5.616112 4.305469 8.569042 7.997451 2.441435 3.681323 3.924527 7.930722 8.716332 2.697309 3.853981 1.777331 0.000000 9.762368 8.425317 6.567134 6.075115 8.743281 8.161556 2.194661 2.837234 2.815119 4.196855 6.255987 5.619344 4.273631 5.343153 4.730527 7.607126 6.760856 1.107342 8.716847 7.938160 6.814641 3.098381 2.518279 3.265383 3.062657 2.647190 5.687088 4.873839 6.501962 4.829332 4.949048 8.080283 7.623679 6.087583 7.284341 0.000000 9.215569 7.822910 6.577834 6.358861 8.150382 8.337632 2.203794 2.788083 3.530745 4.261476 5.533872 5.352549 4.740183 5.283150 5.008484 6.877474 5.916049 1.106494 8.104770 7.274256 6.971761 2.543046 2.960670 2.619584 3.790113 3.841152 4.767355 4.692537 6.370374 4.987822 5.667583 7.134877 7.032580 5.283138 6.201514 1.787814 0.000000 10.363812 9.437269 7.196121 6.347272 9.557025 8.572027 2.197669 3.517488 2.835520 4.756081 6.842501 6.499014 4.218703 6.046947 5.015379 8.051498 7.466451 1.105655 9.348961 8.813425 7.260229 2.505785 3.734488 3.815440 2.572777 3.249546 6.037659 5.946054 7.503816 4.371425 4.971758 8.331091 7.997283 6.923423 7.785527 1.787314 1.786966 0.000000 2.496948 2.508795 5.379428 7.798579 1.028159 7.054875 8.709225 7.232224 9.544436 6.724513 3.846866 4.238936 9.227570 5.405025 7.797035 3.421918 3.411000 9.470697 2.083517 2.081672 6.675160 8.823561 7.314554 6.700077 10.599633 9.575404 4.895337 4.790776 3.553973 9.620705 9.889221 3.935300 4.137536 4.173936 3.856331 9.612786 9.091585 10.504128 0.000000 6.307834 9.293700 3.267500 2.523770 7.545415 1.016121 6.786944 6.206974 6.258121 4.704509 6.386908 5.697381 4.844539 4.398279 3.881441 5.941823 7.863852 8.297123 6.463837 8.227377 2.070984 6.767867 6.689783 6.780017 7.015332 6.467172 6.504611 6.497950 5.710457 5.020864 4.666433 6.606410 4.891486 8.377847 8.495248 8.565792 8.819783 8.863028 8.059456 0.000000 4.705720 7.942703 2.514868 3.269794 6.061290 1.016590 7.133954 6.204232 6.926674 4.698790 5.443423 4.821951 5.704719 3.873336 4.395508 4.794468 6.797751 8.584973 4.997420 6.907067 2.071222 7.159041 6.612946 6.570973 7.841620 7.066864 5.825246 5.756900 4.576374 5.984796 5.764538 5.554052 3.809579 7.425102 7.457625 8.819477 8.929898 9.316682 6.463560 1.774955 0.000000 0.4524190 0.1893995 0.1410911 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= 241 241 241 241 241 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12170 LenP2D= 38780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.86D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 242 243 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -951.395821924657 -951.320636454789 0.075185469868 -951.736702575691 -0.416066120902 -951.770901109674 -0.034198533983 -951.841724012829 -0.070822903155 -951.871781772938 -0.030057760109 -951.874618488263 -0.002836715326 -951.874817721536 -0.000199233273 -951.874834406367 -0.000016684830 -951.874820375786 0.000014030580 -951.874816513162 0.000003862624 -951.874821493531 -0.000004980369 -951.874821488675 0.000000004856 -951.874821542281 -0.000000053606 -951.874821547792 -0.000000005512 -951.874821547937 -0.000000000145 -951.874821547961 -0.000000000024 -951.874821547947 0.000000000014 -951.874821548 18 9.478628630615e+02 -5.578113029739e+03 1.998527365179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59229433e+00 -4.20801051e-01 -5.12609232e-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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029867327 0.066104493 -0.001344341 -0.029582731 -0.053222274 0.038954896 0.005450880 0.016256843 -0.002301213 -0.010740674 0.016388164 0.000662999 0.016172821 -0.002654534 -0.008987510 0.001792241 -0.009675361 0.008313958 0.000638476 -0.003766360 0.000729370 -0.000635400 -0.008468251 -0.001817984 0.003174454 -0.001653841 -0.002013320 0.002020866 0.000094975 -0.002066112 0.004005734 -0.007166344 -0.009557552 -0.000687360 -0.001827708 0.014243105 0.012747782 0.002408889 -0.000288017 -0.002637477 0.009486657 0.007316938 -0.001920553 0.007266280 0.000598954 0.016269593 0.010879848 -0.010735758 0.008066074 -0.009244306 -0.009828784 0.000218063 -0.002467785 -0.003951072 0.010967746 -0.054061538 0.008475908 0.013368691 0.045150576 -0.024933503 0.002155926 -0.010150066 -0.005145002 0.000592555 0.000353105 0.004424779 0.001211984 -0.002696206 -0.000397306 0.000075633 -0.000675663 0.000700655 0.000199207 -0.000567198 -0.001073771 -0.002199942 -0.000702303 0.001224683 -0.005369342 0.001552421 0.006118096 0.000589588 -0.000323651 -0.004421601 0.004387020 0.000358688 -0.005171174 -0.001919373 -0.001041471 0.002009573 -0.005230971 0.000247589 -0.001822358 -0.002656583 -0.001738418 0.001814841 -0.007052126 -0.007008962 0.001915445 -0.004435282 0.004002477 0.001522926 -0.001786482 0.002705312 0.001488907 0.000194809 0.000482845 0.007366445 -0.005897460 -0.003841617 -0.002451357 0.005504074 -0.001709959 -0.003068656 0.003393838 -0.000655710 -0.002413085 0.009007994 0.001582016 -0.003595052 -0.009586967 -0.000001653 -0.000497952 0.066104493 0.012795571 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -951.888115611160 -951.888233994216 -0.000118383056 -951.888230968414 0.000003025802 -951.888350135003 -0.000119166589 -951.888350158118 -0.000000023115 -951.888350559701 -0.000000401584 -951.888350723054 -0.000000163352 -951.888350786579 -0.000000063526 -951.888350788230 -0.000000001650 -951.888350788358 -0.000000000128 -951.888350788391 -0.000000000033 -951.888350788383 0.000000000008 -951.888350788 12 9.473137242997e+02 -5.564523095197e+03 1.992081251054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 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 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 -18.760891 -18.758005 -14.053342 -14.012655 -13.995024 -13.992711 -10.027676 -10.025152 -9.999446 -9.954611 -9.952269 -9.937829 -9.927160 -9.918919 -9.916173 -9.911721 -9.911625 -9.910037 -9.901716 -9.899096 -9.890543 -0.980694 -0.963848 -0.916657 -0.860607 -0.828361 -0.816952 -0.768170 -0.760581 -0.708218 -0.688085 -0.682759 -0.665696 -0.623353 -0.596828 -0.587852 -0.578618 -0.564420 -0.547229 -0.514144 -0.513119 -0.492103 -0.470544 -0.451472 -0.444880 -0.440239 -0.426869 -0.421004 -0.411704 -0.408040 -0.401013 -0.399659 -0.389583 -0.380413 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0.27879 0.51102 0.27610 0.51118 0.26600 0.48242 0.16996 0.48898 0.18259 0.48780 0.17798 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 O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.219826 -0.219185 -0.082915 -0.064473 -0.359237 -0.592862 -0.029371 -0.557396 -0.434662 0.165278 -0.101976 -0.535495 -0.494437 0.113268 0.040027 -0.520284 -0.522190 -0.750447 0.166446 0.155294 -0.101224 0.212638 0.220769 0.214101 0.210602 0.209260 0.235469 0.218969 0.248819 0.232838 0.244378 0.245192 0.292178 0.252854 0.250347 0.211268 0.212879 0.222825 0.347624 0.328432 0.334223 0.00000 1.54410242e+00 -6.21575192e-01 -7.37813841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9247 -1.5799 -1.8753 4.6278 -139.5997 -123.2862 -124.2209 -3.0862 5.1928 7.4708 -10.5641 5.7494 4.8147 -3.0862 5.1928 7.4708 86.0598 89.0853 -4.9389 59.3749 6.4759 -24.3521 -4.5061 3.3387 0.7530 -32.8861 -6930.2584 -2409.6654 -400.9004 -58.5814 65.8468 269.3831 64.1807 29.9943 -1.1755 -1852.0589 -1194.9692 -558.3161 163.1080 27.2316 21.8766 0 -951.8883508 5.407E-9 9.614E-5 -7.8541636,4.2745414,3.5796222,-2.2945468,3.8607383,5.5543522 C01 [X(C15H20N4O2)] 1.5441024 -0.6215752 -0.7378138 @ -0.000046535 0.000311492 0.000071509 -0.000202696 -0.000189021 0.000184311 -0.000035359 -0.000074204 -0.000005734 0.000048776 -0.000089088 -0.000032862 0.000096490 -0.000032863 0.000009297 -0.000026099 0.000130607 -0.000008744 -0.000047486 -0.000008340 0.000002185 0.000000535 -0.000022377 -0.000037987 0.000029903 0.000036638 0.000035226 -0.000003756 0.000002825 0.000036710 -0.000096381 -0.000006823 0.000000832 0.000039949 -0.000020552 0.000209843 0.000060833 -0.000022906 -0.000014671 -0.000028822 0.000017162 -0.000120075 -0.000033594 0.000019430 -0.000022238 0.000141640 0.000198995 -0.000093356 0.000051019 -0.000148160 -0.000015746 0.000017576 -0.000042025 -0.000014235 -0.000133761 -0.000561035 -0.000077767 0.000187797 0.000444433 -0.000238909 0.000006302 0.000122053 0.000115924 0.000002709 -0.000006898 -0.000002938 0.000014548 0.000011870 0.000015412 0.000010732 0.000004763 0.000010258 -0.000002092 0.000007628 0.000003468 -0.000013156 -0.000000852 -0.000015349 0.000027817 -0.000014762 0.000012249 0.000022978 0.000036405 -0.000034609 -0.000010933 -0.000015913 -0.000052192 -0.000023087 -0.000006851 0.000011315 0.000006765 -0.000000345 0.000024000 -0.000054926 -0.000028278 0.000026348 0.000005359 -0.000028512 0.000015098 0.000001611 0.000027230 0.000002218 -0.000012462 0.000031373 -0.000003515 -0.000004461 0.000013376 -0.000017141 0.000019690 0.000025344 0.000017515 -0.000021790 0.000014981 0.000024967 -0.000020025 0.000011961 0.000004776 -0.000026632 -0.000082434 -0.000001027 0.000051028 -0.000066328 -0.000024368 268.18609999999984 AuxInfo=1/0/N:18,9,13,8,12,16,17,7,11,10,15,14,19,20,21,6,4,3,5,1,2/E:(6,7)(13,14)(20,21)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1,21.1/rA:41O1O1N2N2NNCCCC3CCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;s11;s9;s3s10s12;s4s10s13;s11;s11;s7;s1s5s16;s2s5s17;s3s4s6;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000278298 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H20N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.18609999999984 0 1 AuxInfo=1/0/N:18,9,13,8,12,16,17,7,11,10,15,14,19,20,21,6,4,3,5,1,2/E:(6,7)(13,14)(20,21)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1,21.1/rA:41O1O1N2N2NNCCCC3CCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;s11;s9;s3s10s12;s4s10s13;s11;s11;s7;s1s5s16;s2s5s17;s3s4s6;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18734.inp" -scrdir="/scratch/" chk=000278298-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 000278298 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000573 0.000116 0.095230 0.026893 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.433884e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1673.2398249385 250 584 250 77 77 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 41 41 41 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 0 268.18609999999984 AuxInfo=1/0/N:18,9,13,8,12,16,17,7,11,10,15,14,19,20,21,6,4,3,5,1,2/E:(6,7)(13,14)(20,21)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1,21.1/rA:41O1O1N2N2NNCCCC3CCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;s11;s9;s3s10s12;s4s10s13;s11;s11;s7;s1s5s16;s2s5s17;s3s4s6;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.631373 0.000000 4.279361 6.155850 0.000000 6.528183 8.358900 2.443504 0.000000 2.314907 2.319402 4.704254 7.063712 0.000000 5.379714 8.287781 2.343139 2.347112 6.540088 0.000000 8.356600 8.012853 5.006127 4.278745 7.770955 6.421611 0.000000 7.032298 6.580730 3.847243 3.841123 6.324571 5.646478 1.550383 0.000000 9.003214 9.078478 5.145964 3.775095 8.659638 6.086665 1.547016 2.527238 0.000000 6.125444 6.615429 2.445989 2.448221 5.861352 4.121795 2.573359 1.524739 2.903251 0.000000 3.740429 3.712080 3.294590 5.115208 2.837190 5.474705 5.050918 3.725215 6.063320 3.444632 0.000000 4.241673 4.108062 2.438022 4.308172 3.398261 4.779858 4.566130 3.056672 5.317293 2.581234 1.563609 0.000000 8.322232 9.174738 4.304907 2.445061 8.369086 4.791392 2.544248 3.020500 1.542265 2.572345 5.886101 5.150478 0.000000 4.786866 5.605146 1.366815 2.792451 4.594511 3.579030 3.904491 2.585586 4.317267 1.426448 2.564903 1.517737 3.841708 0.000000 6.854004 7.943280 2.788287 1.367070 6.972015 3.580126 2.921541 2.574057 2.551118 1.425932 4.661566 3.846506 1.517985 2.421784 0.000000 2.460397 4.226558 3.261656 5.251087 2.498567 5.022153 6.144883 4.913016 6.996856 4.249267 1.548497 2.585561 6.508199 3.161163 5.171982 0.000000 4.201561 2.463259 4.699635 6.597842 2.482644 6.920473 5.964366 4.646597 7.136386 4.723857 1.548562 2.567862 7.189824 3.918342 6.048475 2.529153 0.000000 9.436506 8.385272 6.346718 5.784025 8.541626 7.907196 1.542210 2.549230 2.562240 3.919595 5.885744 5.473012 3.920873 5.128869 4.418752 7.162442 6.478520 0.000000 1.257698 3.658396 3.896151 6.189089 1.417323 5.489690 7.423389 6.065301 8.207355 5.348315 2.577866 3.248589 7.700211 4.052755 6.270546 1.524716 2.946807 8.397155 0.000000 3.650167 1.258880 5.115190 7.321875 1.412278 7.228460 7.234023 5.804345 8.277611 5.684423 2.566672 3.179499 8.238785 4.617818 6.964636 2.968793 1.524704 7.781454 2.541736 0.000000 5.303234 7.527466 1.374357 1.370993 6.022408 1.376003 5.089114 4.270527 4.866189 2.745895 4.496520 3.700381 3.701045 2.333828 2.329489 4.375216 5.971408 6.556776 5.092945 6.472704 0.000000 8.262093 8.249573 5.146312 4.346625 7.841978 6.439373 1.111541 2.170266 2.160552 2.890304 5.026852 4.843696 2.706843 4.142378 3.100170 5.964540 6.011209 2.168876 7.362095 7.371903 5.162850 0.000000 7.414391 6.466176 4.242510 4.392845 6.484414 6.103796 2.172611 1.112259 2.875862 2.165578 4.161562 3.213958 3.596028 2.982275 3.189902 5.462235 4.862042 2.684504 6.423758 5.861962 4.752240 3.074138 0.000000 6.644833 5.872992 4.126204 4.557527 5.747103 6.128291 2.180499 1.108088 3.481602 2.174827 3.058996 2.800214 3.950044 2.799115 3.395428 4.377492 3.798711 2.829477 5.574859 5.096709 4.779649 2.447382 1.770766 0.000000 10.018948 10.074616 6.183523 4.607919 9.695798 6.953146 2.190959 3.494981 1.106792 3.968272 7.036163 6.381980 2.181063 5.390512 3.492038 7.959043 8.078139 2.751743 9.223944 9.280967 5.800400 2.548168 3.831457 4.337673 0.000000 9.221470 9.032372 5.271566 4.063394 8.752144 6.266175 2.177879 2.737434 1.109351 3.138268 6.328474 5.355058 2.186806 4.437409 2.917415 7.344892 7.314841 2.843179 8.419848 8.334564 5.060181 3.078340 2.644492 3.786541 1.779728 0.000000 4.587531 4.573827 3.620932 4.957999 3.871391 5.688982 4.336551 3.226045 5.473682 3.159522 1.107588 2.175522 5.368663 2.720843 4.329371 2.162420 2.163415 5.160047 3.494387 3.492698 4.603302 4.149551 3.884120 2.428453 6.359378 5.892557 0.000000 5.209375 4.074102 3.314624 4.837775 3.990654 5.631178 4.218962 2.683538 5.073021 2.738806 2.182783 1.105266 5.224524 2.164929 4.121328 3.517485 2.688867 4.866177 4.140910 3.399844 4.456843 4.677931 2.537916 2.388370 6.113636 4.983022 2.566830 0.000000 3.742365 3.774330 2.531331 4.734516 2.897006 4.734672 5.560190 4.034685 6.170173 3.406831 2.197060 1.105180 5.909235 2.136007 4.518924 2.773256 2.897190 6.460952 2.888760 2.941025 3.879390 5.894388 4.027424 3.871026 7.261605 6.091679 3.088135 1.783861 0.000000 8.526523 9.642565 4.756994 2.823545 8.722956 5.055712 2.895987 3.587366 2.183799 3.169504 6.155130 5.673242 1.109517 4.372430 2.138193 6.643739 7.498994 4.252876 7.940741 8.633795 4.074017 2.617627 4.364771 4.324726 2.450757 3.094152 5.504714 5.846069 6.495115 0.000000 8.917934 9.954898 4.741638 2.580537 9.087331 4.797697 3.511837 3.951018 2.205627 3.374893 6.758375 5.884092 1.104942 4.501629 2.138838 7.299444 8.087881 4.756157 8.393956 9.037062 3.912473 3.767674 4.341673 4.949379 2.597851 2.487269 6.338193 5.979347 6.515188 1.766584 0.000000 2.892243 4.655402 4.188429 5.928084 3.049225 5.756775 6.554990 5.479295 7.511779 4.946879 2.192824 3.530760 7.037907 4.049253 5.813970 1.108975 2.859720 7.516575 2.134165 3.434438 5.156366 6.208557 6.141180 4.817310 8.395389 7.980700 2.417483 4.352323 3.839275 7.018467 7.892884 0.000000 2.616370 5.180523 2.520746 4.393742 3.323554 4.002373 5.963503 4.816302 6.610139 3.859983 2.204519 2.754929 5.906513 2.775115 4.528749 1.102351 3.497419 7.159547 2.119620 3.939337 3.456387 5.750570 5.445918 4.496537 7.565860 6.993362 2.597078 3.811198 2.940786 6.003592 6.613292 1.780858 0.000000 5.213794 2.604213 5.145115 6.863172 3.348628 7.457198 5.625413 4.338173 6.861575 4.731503 2.213796 2.772772 7.144216 4.147770 6.134486 3.507684 1.103117 5.910116 3.962370 2.130624 6.387988 5.807785 4.372564 3.459355 7.772613 6.949597 2.574881 2.430338 3.206761 7.536048 8.051786 3.877878 4.370682 0.000000 4.506733 2.947618 5.463475 7.250240 2.968154 7.580234 6.426198 5.268637 7.699936 5.420369 2.189023 3.522176 7.757355 4.720858 6.690977 2.814581 1.109349 6.877012 3.317893 2.134493 6.664729 6.309957 5.616112 4.305470 8.569042 7.997451 2.441435 3.681323 3.924527 7.930722 8.716333 2.697309 3.853981 1.777331 0.000000 9.762368 8.425317 6.567134 6.075115 8.743280 8.161555 2.194662 2.837234 2.815119 4.196855 6.255988 5.619344 4.273631 5.343153 4.730527 7.607127 6.760855 1.107343 8.716847 7.938160 6.814641 3.098380 2.518279 3.265383 3.062657 2.647190 5.687088 4.873838 6.501962 4.829332 4.949048 8.080283 7.623678 6.087583 7.284341 0.000000 9.215569 7.822909 6.577834 6.358861 8.150381 8.337632 2.203794 2.788083 3.530746 4.261475 5.533872 5.352549 4.740183 5.283151 5.008485 6.877474 5.916049 1.106495 8.104770 7.274255 6.971761 2.543045 2.960670 2.619584 3.790114 3.841153 4.767355 4.692537 6.370374 4.987822 5.667584 7.134877 7.032580 5.283137 6.201514 1.787815 0.000000 10.363811 9.437268 7.196121 6.347272 9.557024 8.572027 2.197669 3.517488 2.835520 4.756080 6.842502 6.499014 4.218703 6.046947 5.015379 8.051498 7.466451 1.105655 9.348960 8.813424 7.260229 2.505785 3.734488 3.815440 2.572777 3.249546 6.037659 5.946053 7.503815 4.371424 4.971758 8.331091 7.997283 6.923422 7.785528 1.787313 1.786966 0.000000 2.496947 2.508795 5.379428 7.798580 1.028159 7.054875 8.709224 7.232224 9.544436 6.724513 3.846865 4.238936 9.227570 5.405025 7.797034 3.421917 3.411000 9.470697 2.083517 2.081672 6.675160 8.823561 7.314553 6.700077 10.599633 9.575404 4.895337 4.790777 3.553973 9.620704 9.889221 3.935300 4.137536 4.173937 3.856331 9.612786 9.091585 10.504128 0.000000 6.307835 9.293700 3.267501 2.523770 7.545415 1.016121 6.786944 6.206974 6.258121 4.704510 6.386909 5.697381 4.844538 4.398279 3.881440 5.941823 7.863852 8.297123 6.463837 8.227377 2.070984 6.767867 6.689784 6.780017 7.015332 6.467171 6.504612 6.497951 5.710458 5.020864 4.666433 6.606410 4.891486 8.377848 8.495248 8.565792 8.819783 8.863028 8.059456 0.000000 4.705720 7.942703 2.514869 3.269794 6.061290 1.016591 7.133954 6.204232 6.926674 4.698791 5.443423 4.821951 5.704719 3.873336 4.395508 4.794468 6.797751 8.584973 4.997420 6.907067 2.071222 7.159042 6.612946 6.570973 7.841620 7.066864 5.825247 5.756901 4.576374 5.984797 5.764538 5.554053 3.809579 7.425103 7.457625 8.819477 8.929899 9.316682 6.463559 1.774955 0.000000 C15H20N4O2 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 0 268.18609999999984 AuxInfo=1/0/N:18,9,13,8,12,16,17,7,11,10,15,14,19,20,21,6,4,3,5,1,2/E:(6,7)(13,14)(20,21)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1,21.1/rA:41O1O1N2N2NNCCCC3CCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;;s11;s9;s3s10s12;s4s10s13;s11;s11;s7;s1s5s16;s2s5s17;s3s4s6;s7;s8;s8;s9;s9;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s18;s18;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4524190 0.1893995 0.1410911 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= 13861 NPrTT= 70626 LenC2= 12170 LenP2D= 38780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.86D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -951.411632946532 -951.260200207373 0.151432739159 -951.724993808816 -0.464793601443 -951.820551373845 -0.095557565029 -951.847434382238 -0.026883008392 -951.886047861965 -0.038613479728 -951.888019245792 -0.001971383827 -951.888163756177 -0.000144510384 -951.888183340888 -0.000019584711 -951.888408410217 -0.000225069329 -951.888401128884 0.000007281333 -951.888409514923 -0.000008386039 -951.888409684941 -0.000000170018 -951.888409740990 -0.000000056049 -951.888409749957 -0.000000008967 -951.888409750330 -0.000000000373 -951.888409750370 -0.000000000040 -951.888409750410 -0.000000000040 -951.888409750 18 9.473134129837e+02 -5.564522908618e+03 1.992081260945e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129569. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 4.28D+02 1.15D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.65D+02 2.53D+00. 123 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 3.67D-01 4.75D-02. 123 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 2.04D-04 1.05D-03. 76 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 2.36D-08 1.30D-05. 8 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 2.12D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 9.44D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 578 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.011 6.157 231.106 -12.916 7.054 126.572 347.059 7.024 448.944 -36.518 31.218 231.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4022.500S 2018-03-25T15:26:12.000+02:00 -18.76089 -18.75800 -14.05334 -14.01266 -13.99503 -13.99271 -10.02768 -10.02514 -9.99944 -9.95461 -9.95227 -9.93784 -9.92717 -9.91891 -9.91618 -9.91173 -9.91163 -9.91004 -9.90172 -9.89911 -9.89055 -0.98069 -0.96385 -0.91666 -0.86060 -0.82836 -0.81695 -0.76818 -0.76059 -0.70822 -0.68809 -0.68276 -0.66569 -0.62336 -0.59683 -0.58785 -0.57862 -0.56442 -0.54723 -0.51414 -0.51312 -0.49211 -0.47055 -0.45147 -0.44488 -0.44024 -0.42688 -0.42101 -0.41171 -0.40804 -0.40101 -0.39966 -0.38958 -0.38041 -0.37151 -0.36955 -0.36595 -0.35890 -0.35639 -0.34899 -0.33908 -0.32852 -0.32354 -0.32004 -0.31742 -0.31425 -0.29509 -0.28895 -0.28218 -0.27011 -0.25903 -0.25141 -0.25023 -0.23319 -0.21524 -0.19436 -0.19344 -0.07784 -0.06648 -0.03337 -0.01996 0.05798 0.06479 0.07083 0.07429 0.08205 0.08898 0.09144 0.09548 0.10190 0.11125 0.11469 0.11936 0.12293 0.12958 0.13113 0.13592 0.13974 0.14585 0.14911 0.15828 0.15955 0.16667 0.16981 0.17407 0.17645 0.18006 0.18526 0.19139 0.19630 0.19741 0.20073 0.21145 0.21667 0.22321 0.23643 0.24332 0.24889 0.25739 0.26536 0.27103 0.27575 0.28053 0.28653 0.29125 0.29893 0.30356 0.30810 0.31490 0.32527 0.33007 0.33320 0.33574 0.33907 0.34432 0.35031 0.35719 0.36297 0.36469 0.37202 0.38165 0.38982 0.39929 0.40337 0.41146 0.41277 0.41829 0.42713 0.43052 0.44766 0.45074 0.45558 0.46023 0.47108 0.47942 0.48943 0.49368 0.50103 0.51317 0.52201 0.52615 0.53224 0.54259 0.55996 0.56637 0.57863 0.59414 0.59952 0.61905 0.62962 0.63345 0.64788 0.67263 0.70603 0.71876 0.72250 0.73188 0.75043 0.75584 0.77358 0.78038 0.79365 0.79680 0.80616 0.81551 0.83766 0.85333 0.87541 0.88615 0.90212 0.90647 0.91188 0.93425 0.95044 0.95217 0.96385 0.97279 0.98103 1.00260 1.02816 1.03343 1.06528 1.07503 1.08033 1.09127 1.10465 1.11786 1.13692 1.14528 1.15815 1.16384 1.17834 1.18843 1.21699 1.23858 1.24737 1.27921 1.31092 1.34801 1.35073 1.35905 1.38974 1.43978 1.45817 1.47353 1.51050 1.54816 1.66187 1.69772 22.34656 22.40477 22.44766 22.47485 22.53630 22.56354 22.60281 22.62441 22.63606 22.64788 22.65913 22.67233 22.68218 22.70486 22.77806 31.45841 31.46056 31.55978 31.56251 41.53058 41.54304 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 O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.219822 -0.219150 -0.083075 -0.064530 -0.359179 -0.592862 -0.029322 -0.557350 -0.435006 0.164894 -0.102418 -0.535330 -0.494307 0.113514 0.040126 -0.520061 -0.522142 -0.750439 0.166428 0.155205 -0.101111 0.212658 0.220771 0.214122 0.210655 0.209352 0.235565 0.218988 0.248799 0.232830 0.244375 0.245144 0.292169 0.252875 0.250350 0.211277 0.212876 0.222839 0.347623 0.328434 0.334237 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 O O N N N N C C C C C C C C C C C C C C C -0.219822 -0.219150 -0.083075 -0.064530 -0.011556 0.069809 0.183337 -0.122458 -0.014999 0.164894 0.133146 -0.067543 -0.017103 0.113514 0.040126 0.017252 -0.018917 -0.103447 0.166428 0.155205 -0.101111 0.00000 -1.59043854e+00 -5.00856538e-01 7.31806581e-01 2.18010913e+02 6.15697026e+00 2.31106082e+02 -1.29160534e+01 7.05425603e+00 1.26571926e+02 -8.9049 -5.0615 0.0005 0.0008 0.0009 6.8201 16.0536 31.5092 44.4966 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1207 31.3848 44.4634 58.3035 80.7328 82.1412 115.6174 148.6960 173.9329 205.4567 210.2557 230.9900 245.8521 254.0503 300.8352 315.8902 326.7495 344.9885 367.5776 380.5523 421.8025 445.0003 468.9224 475.0003 489.9966 496.6334 513.6624 528.4218 533.2378 551.9384 562.7608 582.2941 605.0097 639.5157 663.9952 722.3546 765.2956 782.3204 797.7572 809.4758 823.8460 855.6545 860.2702 869.9868 888.8497 911.1135 922.3696 936.8421 939.4021 950.2661 987.6908 1000.4939 1030.6220 1061.9206 1077.3435 1089.2556 1095.0302 1100.1147 1136.7321 1150.6195 1154.4051 1165.1656 1191.5969 1220.2062 1222.5533 1250.7274 1254.9734 1272.1665 1278.3471 1289.7573 1301.4990 1302.2309 1315.7045 1318.4066 1330.1546 1335.4171 1347.6029 1351.0499 1357.0431 1370.8452 1374.1603 1385.3083 1390.5157 1431.9375 1443.2344 1446.1617 1452.8632 1466.8147 1473.5482 1475.4530 1477.8484 1478.0563 1521.8240 1553.1414 1607.2213 1640.5689 1644.0531 2936.4344 2954.7380 2966.8593 2974.7139 2976.1679 2982.3945 2987.7285 3001.0206 3005.3919 3008.9027 3036.4292 3050.9628 3060.3932 3065.1145 3068.7571 3075.1142 3080.1866 3481.8593 3557.9287 3717.1489 5.8956 5.6289 4.6579 4.1342 5.2580 4.2500 3.1701 7.9170 3.3515 2.1086 1.3170 2.2720 3.5164 2.8980 2.5655 3.1475 3.5066 3.5897 4.0206 3.2851 2.0219 4.5477 1.3360 2.4416 3.8318 3.4213 4.7529 2.5928 1.2454 2.5409 4.8097 3.3380 4.0170 4.5383 5.3560 5.8038 3.4479 4.0798 1.4777 2.6961 3.1129 2.1383 2.1796 2.9849 1.7220 2.2279 2.7214 1.8735 2.8414 1.4739 3.1024 2.5418 1.9007 1.9192 2.3099 1.7707 1.9731 2.4930 1.2102 1.5062 1.5334 1.6807 2.6221 1.5948 1.4257 1.5915 1.4143 2.0944 2.0427 1.6385 1.4229 1.9621 2.1837 1.6025 1.5771 1.4513 1.4863 1.5759 1.7391 1.8446 4.5454 4.0038 1.2336 1.0895 1.0896 1.1705 1.1102 1.3726 1.8882 1.0793 1.0764 1.0773 5.6117 4.6086 1.6149 11.2284 5.4646 1.0668 1.0785 1.0371 1.0682 1.0608 1.0676 1.0672 1.0761 1.0839 1.0767 1.0987 1.0960 1.0991 1.1022 1.0991 1.0952 1.0941 1.0759 1.0441 1.1059 0.0008 0.0033 0.0054 0.0083 0.0202 0.0169 0.0250 0.1031 0.0597 0.0524 0.0343 0.0714 0.1252 0.1102 0.1368 0.1850 0.2206 0.2517 0.3201 0.2803 0.2119 0.5306 0.1731 0.3246 0.5421 0.4972 0.7389 0.4266 0.2086 0.4561 0.8975 0.6668 0.8663 1.0936 1.3913 1.7843 1.1898 1.4711 0.5541 1.0409 1.2448 0.9224 0.9504 1.3311 0.8016 1.0897 1.3641 0.9688 1.4774 0.7842 1.7832 1.4991 1.1895 1.2751 1.5796 1.2378 1.3940 1.7777 0.9214 1.1749 1.2040 1.3443 2.1936 1.3990 1.2555 1.4669 1.3124 1.9971 1.9668 1.6059 1.4201 1.9604 2.2272 1.6412 1.6440 1.5249 1.5903 1.6949 1.8869 2.0424 5.0570 4.5270 1.4053 1.3162 1.3371 1.4423 1.3807 1.7400 2.4156 1.3843 1.3851 1.3866 7.6572 6.5499 2.4577 17.8056 8.7024 5.4195 5.5477 5.3786 5.5692 5.5359 5.5951 5.6129 5.7101 5.7683 5.7434 5.9682 6.0108 6.0650 6.1009 6.0984 6.1018 6.1159 7.6852 7.7870 9.0026 0.6274 0.5236 0.2580 0.0931 2.1842 0.7713 0.1410 7.0246 3.5099 2.6939 2.9597 0.3134 9.0975 1.4232 8.7593 0.5346 1.2363 10.2121 0.2208 13.1106 1.0570 10.9339 228.1472 57.4088 6.6310 0.9691 11.5310 5.5497 0.0988 4.6212 5.2519 4.7780 1.1910 1.0428 3.1493 6.2313 2.0484 4.1982 72.2124 31.4124 17.1032 10.1964 12.4200 1.8448 0.3171 0.0633 17.3905 1.6132 5.4801 3.3289 0.2475 0.5931 5.3251 8.8373 4.5326 9.4495 0.9457 0.4975 1.3307 55.5856 61.9120 1.5606 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