Gaussian 09 GINC-KIMIK2031 CBGUSER 000282296 EM64L-G09RevD.01 25-Apr-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 280.1521999999998 0 1 AuxInfo=1/0/N:16,17,14,11,18,15,19,10,12,20,21,13,6,7,8,9,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,14.2,17.1,18.1/rA:35OOOO1O1NN2NNCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1;s2s10;s3s10;s1s2;s3s11;s6s12;s13;s13;s15;s7s18;s4s8s18;s5s9s19;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20731.inp" -scrdir="/scratch/" chk=000282296.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 000282296 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 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 10 13 11 13 12 14 20 21 7 15 33 19 9 20 34 21 35 11 12 22 14 23 15 24 16 17 25 26 18 27 28 29 30 31 32 19 20 21 1.4301 1.4594 1.4326 1.4583 1.4528 1.4577 1.2185 1.21 1.356 1.4018 1.0192 1.3585 1.4177 1.4303 1.0354 1.4357 1.0362 1.5561 1.5455 1.1144 1.5367 1.1053 1.497 1.1192 1.514 1.5117 1.1003 1.1045 1.3984 1.1013 1.0967 1.0968 1.0953 1.1009 1.1 1.4444 1.4568 1.475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 7 7 15 6 9 9 20 8 8 21 1 1 1 11 11 12 2 2 2 10 10 14 3 3 3 10 10 15 1 1 1 2 2 16 3 3 3 11 11 25 6 6 12 13 13 13 27 27 28 13 13 13 30 30 31 15 15 19 7 7 18 4 4 8 5 5 9 1 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 13 14 15 33 33 19 20 34 34 21 35 35 11 12 22 12 22 22 10 14 23 14 23 23 10 15 24 15 24 24 2 16 17 16 17 17 11 25 26 25 26 26 12 18 18 27 28 29 28 29 29 30 31 32 31 32 32 19 20 20 18 21 21 8 18 18 9 19 19 110.6037 110.0904 109.5938 112.8627 121.3215 125.7861 105.6481 120.9951 111.7779 115.3341 120.9403 111.4237 114.8395 105.1014 109.6083 104.8016 105.2671 117.132 114.4481 104.9587 110.8888 104.8967 105.6521 115.8651 114.2404 107.1323 106.6202 104.412 115.5007 111.3214 111.0482 104.0453 110.1037 107.2455 110.4297 107.741 116.4988 107.4102 107.3404 104.2281 113.3506 112.8661 111.004 119.6251 105.3652 134.9523 111.4412 111.2745 111.2668 107.1976 107.2812 108.1789 112.3766 110.789 110.5855 107.5517 108.4193 106.9078 105.7696 133.4031 120.8268 110.347 127.7332 121.9198 116.8214 127.5419 115.3269 117.4561 128.6312 113.6812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 10 13 13 13 11 11 11 14 14 14 12 12 12 15 33 7 7 33 33 6 6 20 20 34 34 9 9 34 34 8 8 35 35 1 1 1 12 12 12 22 22 22 1 1 1 11 11 11 22 22 22 2 2 2 10 10 10 23 23 23 3 3 10 10 24 24 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 16 16 16 6 6 12 12 15 15 20 20 15 15 19 19 7 7 18 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 10 10 10 13 13 13 11 11 11 13 13 13 12 12 12 14 14 14 7 7 15 15 15 15 19 19 9 9 9 9 20 20 20 20 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 12 22 2 16 17 10 14 23 1 16 17 10 15 24 11 25 26 19 19 12 18 12 18 18 21 21 35 21 35 4 18 4 18 5 19 5 19 2 14 23 2 14 23 2 14 23 3 15 24 3 15 24 3 15 24 3 25 26 3 25 26 3 25 26 6 18 6 18 6 18 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 19 20 19 20 7 21 7 21 4 8 4 8 5 9 5 9 -11.1704 101.5143 -135.2172 21.0484 -97.2931 135.0367 16.6441 -96.9884 139.2144 -23.2779 94.8395 -136.9123 -22.8233 101.3826 -140.9914 21.718 -100.4954 141.6937 -0.2704 -178.4002 177.3508 -0.2934 -4.6186 177.7371 0.7228 -179.3038 -32.0464 -171.6278 -173.0832 47.3354 -165.2141 20.6899 -25.4605 160.4435 -161.0529 23.995 -22.7426 162.3052 -3.299 113.9677 -118.4656 -119.0183 -1.7516 125.8151 112.5249 -130.2084 -2.6417 -98.0014 143.4015 15.5708 14.5755 -104.0217 128.1476 144.6197 26.0225 -101.8082 101.5723 -140.0294 -12.7453 -11.622 106.7763 -125.9395 -140.1589 -21.7606 105.5235 26.0883 -157.1223 144.9688 -38.2418 -87.0645 89.7249 53.1012 172.6916 -66.5901 -61.2369 58.3536 179.0718 175.4617 -64.9479 55.7704 158.5333 -81.1265 37.2259 -89.9905 30.3497 148.7021 34.6908 155.0309 -86.6167 0.6967 -179.0474 -176.4092 3.8467 -0.9106 179.1142 178.8729 -1.1023 1.6948 175.0467 -178.0183 -4.6665 -2.2262 172.0377 177.7444 -7.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10403 LenP2D= 33881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.13D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00156 0.00460 0.00488 0.00728 0.00918 0.01057 0.01169 0.01223 0.01302 0.01424 0.01471 0.01575 0.01843 0.02139 0.02688 0.03880 0.04085 0.04419 0.04478 0.04858 0.04972 0.05094 0.05403 0.05645 0.05838 0.05874 0.05880 0.05956 0.06087 0.06174 0.06468 0.07941 0.08442 0.08953 0.09371 0.09831 0.11112 0.11270 0.14010 0.15630 0.15803 0.15863 0.15961 0.15997 0.16008 0.16018 0.16077 0.16179 0.16599 0.18345 0.20047 0.21257 0.22384 0.23359 0.24123 0.24892 0.24964 0.25005 0.25999 0.26239 0.28277 0.29490 0.30163 0.31528 0.31758 0.31973 0.32240 0.33006 0.33114 0.33186 0.33491 0.33572 0.33634 0.33676 0.33963 0.34057 0.34134 0.34187 0.34349 0.34591 0.35209 0.35862 0.36810 0.38544 0.39090 0.39390 0.39852 0.41210 0.41709 0.41921 0.42632 0.44061 0.44647 0.49405 0.51623 0.54122 0.88633 0.98955 RFO step: Lambda=-1.28688607D-07. 1 2 0.00072373 0.00000064 0.00000191 0.00000182 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 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 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 2.77491 2.81484 2.77438 2.81638 2.81582 2.81754 2.40616 2.38662 2.61418 2.61286 1.93100 2.58397 2.67856 2.64144 1.93244 2.65802 1.93246 2.96656 2.93235 2.07941 2.91729 2.08233 2.86985 2.08632 2.90231 2.88467 2.09695 2.07873 2.67000 2.08412 2.08639 2.08650 2.08498 2.08127 2.08471 2.72436 2.77304 2.78942 1.91789 1.90591 1.83953 2.01227 2.10185 2.16896 1.78976 2.18270 2.03931 2.06071 2.19034 2.03578 2.05699 1.84000 1.94987 1.86685 1.83025 2.02310 1.95235 1.84369 1.98802 1.85917 1.83508 1.98179 1.95600 1.84951 1.88221 1.86107 2.02268 1.91219 1.92762 1.82549 1.93393 1.88559 1.93653 1.88470 1.98939 1.85532 1.91416 1.87256 1.93339 1.96240 1.92343 2.06621 1.82410 2.39026 1.93541 1.91635 1.91349 1.90372 1.89880 1.89551 1.92185 1.91605 1.91943 1.90496 1.89923 1.90206 1.84182 2.30551 2.13585 1.95680 2.17500 2.15134 2.09223 2.22783 1.96307 2.09960 2.24081 1.94274 -0.19269 1.78566 -2.35564 0.36845 -1.71934 2.37305 0.29287 -1.71221 2.40557 -0.40819 1.67784 -2.41342 -0.60509 1.57130 -2.64144 0.59768 -1.49329 2.70077 -0.00672 -3.13267 3.08125 0.00434 -0.07666 3.12961 0.00639 -3.12455 -0.00208 3.12658 3.10578 -0.04874 3.11230 -0.01867 0.00481 -3.12615 -3.13675 0.01360 0.01792 -3.11492 -0.06110 2.04682 -2.09209 -2.12166 -0.01374 2.13054 1.99960 -2.17567 -0.03139 -1.61026 2.58641 0.39134 0.37416 -1.71235 2.37577 2.58062 0.49411 -1.70097 1.65859 -2.54618 -0.38546 -0.35157 1.72685 -2.39561 -2.51234 -0.43392 1.72680 0.40293 -2.83047 2.47153 -0.76186 -1.62445 1.42535 1.00387 3.10891 -1.09316 -1.01600 1.08904 -3.11303 3.13512 -1.04302 1.03809 -3.08296 -0.98521 1.10743 -1.11773 0.98002 3.07267 1.04260 3.14035 -1.05020 -0.00008 -3.13819 -3.05827 0.08681 -0.00415 3.12695 3.13438 -0.01770 0.03523 -3.11800 -3.10239 0.02757 -0.00582 3.12613 -3.13561 -0.00366 0.00001 0.00004 0.00002 -0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00000 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00006 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00005 -0.00002 -0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00015 0.00034 0.00030 0.00000 -0.00004 -0.00048 -0.00036 -0.00045 -0.00033 0.00097 0.00024 0.00092 0.00020 0.00097 0.00050 0.00084 0.00037 -0.00004 0.00008 -0.00001 -0.00016 -0.00007 0.00001 -0.00011 -0.00002 -0.00007 -0.00007 -0.00002 -0.00012 -0.00029 0.00005 0.00000 0.00001 0.00000 0.00007 0.00014 -0.00006 0.00001 0.00000 -0.00008 0.00001 0.00015 0.00005 0.00000 0.00003 -0.00007 0.00008 0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00002 0.00003 0.00003 -0.00003 0.00005 -0.00001 0.00007 -0.00004 -0.00003 -0.00005 0.00008 0.00000 -0.00013 0.00018 0.00000 -0.00020 0.00000 0.00008 0.00012 -0.00002 -0.00014 -0.00003 0.00001 -0.00017 0.00035 -0.00004 -0.00025 0.00007 -0.00013 0.00001 0.00029 -0.00002 -0.00043 0.00030 0.00007 0.00003 -0.00004 -0.00042 0.00034 0.00004 -0.00008 0.00011 0.00012 0.00007 -0.00026 0.00004 0.00028 -0.00004 -0.00019 -0.00009 -0.00024 0.00035 -0.00023 0.00012 0.00010 -0.00003 0.00008 -0.00010 0.00003 0.00001 0.00001 -0.00003 -0.00015 0.00018 0.00004 0.00003 -0.00007 0.00009 0.00013 -0.00022 -0.00005 0.00019 -0.00014 -0.00008 -0.00007 0.00003 -0.00009 0.00035 0.00032 -0.00031 -0.00018 -0.00042 0.00025 0.00011 0.00012 -0.00038 -0.00048 0.00003 0.00038 0.00028 0.00010 -0.00014 -0.00063 0.00029 -0.00039 0.00080 0.00012 0.00063 0.00039 0.00033 -0.00198 -0.00134 -0.00365 -0.00052 0.00000 0.00117 0.00168 -0.00069 -0.00043 0.00165 0.00191 0.00025 0.00004 -0.00005 0.00017 -0.00004 -0.00013 0.00032 0.00011 0.00001 0.00022 0.00031 0.00028 0.00024 0.00034 0.00031 0.00003 0.00013 0.00009 -0.00027 -0.00014 -0.00023 -0.00017 -0.00005 -0.00013 0.00012 0.00025 0.00016 -0.00102 -0.00003 -0.00119 -0.00020 -0.00153 -0.00054 -0.00177 -0.00228 -0.00209 -0.00162 -0.00213 -0.00194 -0.00178 -0.00229 -0.00210 -0.00028 -0.00021 -0.00021 -0.00005 0.00002 0.00002 -0.00031 -0.00024 -0.00024 0.00072 -0.00005 -0.00019 -0.00096 -0.00088 -0.00065 -0.00020 0.00003 0.00129 0.00073 0.00040 -0.00016 0.00080 0.00051 0.00054 0.00025 2.77487 2.81492 2.77437 2.81622 2.81575 2.81755 2.40605 2.38660 2.61411 2.61279 1.93098 2.58385 2.67828 2.64150 1.93244 2.65803 1.93246 2.96663 2.93249 2.07934 2.91730 2.08233 2.86977 2.08634 2.90246 2.88473 2.09694 2.07876 2.66994 2.08420 2.08642 2.08646 2.08500 2.08129 2.08470 2.72438 2.77307 2.78946 1.91786 1.90596 1.83952 2.01234 2.10181 2.16893 1.78971 2.18278 2.03931 2.06058 2.19052 2.03578 2.05679 1.84000 1.94995 1.86697 1.83023 2.02296 1.95232 1.84370 1.98784 1.85952 1.83504 1.98154 1.95607 1.84937 1.88222 1.86136 2.02266 1.91176 1.92792 1.82556 1.93395 1.88555 1.93611 1.88504 1.98943 1.85524 1.91427 1.87268 1.93346 1.96214 1.92347 2.06649 1.82407 2.39007 1.93532 1.91611 1.91384 1.90349 1.89892 1.89561 1.92183 1.91613 1.91932 1.90499 1.89924 1.90207 1.84180 2.30536 2.13602 1.95683 2.17503 2.15127 2.09232 2.22795 1.96285 2.09955 2.24100 1.94260 -0.19277 1.78560 -2.35561 0.36836 -1.71899 2.37336 0.29256 -1.71239 2.40515 -0.40794 1.67795 -2.41331 -0.60547 1.57082 -2.64140 0.59806 -1.49300 2.70087 -0.00686 -3.13330 3.08154 0.00395 -0.07586 3.12973 0.00701 -3.12415 -0.00175 3.12461 3.10445 -0.05238 3.11179 -0.01867 0.00598 -3.12447 -3.13743 0.01317 0.01956 -3.11301 -0.06085 2.04686 -2.09214 -2.12149 -0.01378 2.13041 1.99992 -2.17556 -0.03138 -1.61004 2.58673 0.39163 0.37441 -1.71201 2.37608 2.58065 0.49423 -1.70087 1.65832 -2.54632 -0.38568 -0.35174 1.72680 -2.39575 -2.51221 -0.43367 1.72696 0.40191 -2.83049 2.47034 -0.76206 -1.62598 1.42480 1.00210 3.10663 -1.09525 -1.01762 1.08691 -3.11497 3.13334 -1.04531 1.03599 -3.08324 -0.98542 1.10722 -1.11777 0.98005 3.07269 1.04229 3.14011 -1.05043 0.00064 -3.13824 -3.05845 0.08585 -0.00503 3.12630 3.13418 -0.01767 0.03652 -3.11727 -3.10198 0.02741 -0.00502 3.12664 -3.13507 -0.00341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000015 0.003841 0.000724 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.216087e-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 1 1 2 2 3 3 4 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 10 13 11 13 12 14 20 21 7 15 33 19 9 20 34 21 35 11 12 22 14 23 15 24 16 17 25 26 18 27 28 29 30 31 32 19 20 21 1.4684 1.4896 1.4681 1.4904 1.4901 1.491 1.2733 1.2629 1.3834 1.3827 1.0218 1.3674 1.4174 1.3978 1.0226 1.4066 1.0226 1.5698 1.5517 1.1004 1.5438 1.1019 1.5187 1.104 1.5358 1.5265 1.1097 1.1 1.4129 1.1029 1.1041 1.1041 1.1033 1.1014 1.1032 1.4417 1.4674 1.4761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 10 11 12 7 7 15 6 9 9 20 8 8 21 1 1 1 11 11 12 2 2 2 10 10 14 3 3 3 10 10 15 1 1 1 2 2 16 3 3 3 11 11 25 6 6 12 13 13 13 27 27 28 13 13 13 30 30 31 15 15 19 7 7 18 4 4 8 5 5 9 1 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 13 14 15 33 33 19 20 34 34 21 35 35 11 12 22 12 22 22 10 14 23 14 23 23 10 15 24 15 24 24 2 16 17 16 17 17 11 25 26 25 26 26 12 18 18 27 28 29 28 29 29 30 31 32 31 32 32 19 20 20 18 21 21 8 18 18 9 19 19 109.8869 109.2005 105.3972 115.2943 120.427 124.2721 102.5458 125.0595 116.8437 118.0698 125.4973 116.6417 117.857 105.4244 111.7192 106.9625 104.8653 115.9151 111.8615 105.6356 113.9049 106.5225 105.1425 113.5483 112.0703 105.9689 107.8426 106.6314 115.8912 109.5601 110.4444 104.5927 110.8059 108.0365 110.9552 107.9851 113.9837 106.3018 109.6732 107.29 110.7752 112.4374 110.2046 118.3853 104.5135 136.9515 110.8911 109.7989 109.6347 109.0754 108.7933 108.6048 110.1141 109.7814 109.975 109.1464 108.8177 108.9798 105.5288 132.0959 122.375 112.1162 124.6184 123.2624 119.876 127.6451 112.4755 120.298 128.389 111.3107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 13 10 10 10 13 13 13 11 11 11 14 14 14 12 12 12 15 33 7 7 33 33 6 6 20 20 34 34 9 9 34 34 8 8 35 35 1 1 1 12 12 12 22 22 22 1 1 1 11 11 11 22 22 22 2 2 2 10 10 10 23 23 23 3 3 10 10 24 24 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 16 16 16 6 6 12 12 15 15 20 20 15 15 19 19 7 7 18 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 10 10 10 13 13 13 11 11 11 13 13 13 12 12 12 14 14 14 7 7 15 15 15 15 19 19 9 9 9 9 20 20 20 20 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 12 22 2 16 17 10 14 23 1 16 17 10 15 24 11 25 26 19 19 12 18 12 18 18 21 21 35 21 35 4 18 4 18 5 19 5 19 2 14 23 2 14 23 2 14 23 3 15 24 3 15 24 3 15 24 3 25 26 3 25 26 3 25 26 6 18 6 18 6 18 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 19 20 19 20 7 21 7 21 4 8 4 8 5 9 5 -11.0406 102.311 -134.9681 21.1104 -98.5109 135.9656 16.7804 -98.1023 137.829 -23.3878 96.1332 -138.2791 -34.6691 90.0288 -151.3433 34.2446 -85.559 154.7429 -0.3848 -179.4885 176.5426 0.2488 -4.3926 179.3136 0.366 -179.0234 -0.1193 179.14 177.9482 -2.7925 178.3217 -1.0695 0.2759 -179.1154 -179.7223 0.7793 1.0266 -178.4719 -3.501 117.2739 -119.8681 -121.562 -0.7871 122.0709 114.5686 -124.6565 -1.7985 -92.2611 148.1906 22.4224 21.438 -98.1102 136.1215 147.8584 28.3101 -97.4581 95.0303 -145.8854 -22.085 -20.1432 98.9411 -137.2585 -143.9463 -24.862 98.9383 23.086 -162.1737 141.6083 -43.6514 -93.074 81.6663 57.5176 178.1276 -62.6336 -58.2125 62.3976 -178.3636 179.6293 -59.7607 59.4781 -176.6405 -56.4482 63.4513 -64.0411 56.1513 176.0508 59.7363 179.9287 -60.1718 -0.0045 -179.8048 -175.2257 4.974 -0.2378 179.1613 179.5868 -1.0142 2.0186 -178.648 -177.7536 1.5798 -0.3337 179.1138 -179.6572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.1521999999998 AuxInfo=1/0/N:16,17,14,11,18,15,19,10,12,20,21,13,6,7,8,9,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,14.2,17.1,18.1/rA:35OOOO1O1NN2NNCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1;s2s10;s3s10;s1s2;s3s11;s6s12;s13;s13;s15;s7s18;s4s8s18;s5s9s19;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299855 0.000000 3.206545 3.262143 0.000000 3.671142 5.198926 4.832091 0.000000 8.074802 9.040884 6.852460 5.381601 0.000000 4.912834 5.553587 2.676661 4.439307 4.335135 0.000000 5.997129 6.721986 4.011814 4.702542 3.064719 1.355957 0.000000 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16.2380 0.5072 64.1401 -29.0737 7.1053 -6.3917 111.5294 -56.5617 -20.7389 -4.8538 -3.1448 7.2114 -7181.8847 -1170.3571 -708.4807 -575.2635 518.3896 -283.1520 225.2289 88.1754 235.4821 -1305.0638 -1247.5220 -301.8586 22.4876 77.6543 -82.2851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1521999999998 AuxInfo=1/0/N:16,17,14,11,18,15,19,10,12,20,21,13,6,7,8,9,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,14.2,17.1,18.1/rA:35OOOO1O1NN2NNCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1;s2s10;s3s10;s1s2;s3s11;s6s12;s13;s13;s15;s7s18;s4s8s18;s5s9s19;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357663 0.000000 3.216025 3.274975 0.000000 3.866570 5.391381 4.947925 0.000000 8.314700 9.137348 6.931258 5.562587 0.000000 4.969961 5.514387 2.692099 4.458384 4.336179 0.000000 6.136677 6.732152 4.064525 4.791576 3.040225 1.383365 0.000000 5.970859 7.254643 6.097533 2.312615 3.640856 4.507295 4.131666 0.000000 7.032395 8.152938 6.570986 3.636926 2.316429 4.476570 3.684077 1.417433 0.000000 1.468417 2.421191 2.429078 3.171218 7.063664 3.772688 4.879556 4.992230 5.921315 0.000000 2.418022 1.468141 2.428661 4.432158 7.707559 4.218287 5.356883 6.034650 6.820671 1.569837 0.000000 2.500108 3.471992 1.490070 3.533758 6.252319 2.492905 3.735278 4.840815 5.496540 1.551733 2.474297 0.000000 1.489551 1.490365 3.463619 5.254175 9.441256 5.764403 7.035708 7.314474 8.316846 2.421380 2.411603 3.376444 0.000000 3.427003 2.524971 1.490980 5.198814 7.330842 3.421907 4.637753 6.399637 6.909283 2.472591 1.543764 2.371302 3.347990 0.000000 3.808319 4.685556 2.431740 3.192747 4.737841 1.382667 2.336657 3.764489 4.158256 2.602354 3.406694 1.518660 4.803875 3.112334 0.000000 2.490533 2.493434 3.309592 6.231553 9.885628 5.859799 7.219928 8.143229 9.017758 3.313438 3.281339 3.637324 1.535836 3.573329 5.147958 0.000000 2.440701 2.440559 4.985260 5.941176 10.640669 7.193266 8.415203 8.161337 9.297886 3.599356 3.607100 4.764582 1.526504 4.755443 6.131312 2.568061 0.000000 4.560378 5.627736 3.820106 2.461099 3.758845 2.210708 2.330769 2.382321 2.779983 3.369794 4.309813 2.727400 5.747784 4.296640 1.412904 6.307639 6.908228 0.000000 5.901846 6.760406 4.548561 3.748989 2.467641 2.145974 1.367380 2.774951 2.380420 4.652743 5.367029 3.786085 6.997016 5.032066 2.272749 7.420211 8.239221 1.441671 0.000000 4.596082 5.924698 4.828395 1.273285 4.296346 3.662941 3.714870 1.397791 2.497825 3.613025 4.741681 3.508033 5.934445 5.163053 2.632391 6.745970 6.836258 1.467432 2.548992 0.000000 7.122917 8.048707 6.016344 4.306455 1.262943 3.586302 2.518317 2.510558 1.406565 5.900252 6.645266 5.183297 8.295805 6.419884 3.694756 8.814585 9.448926 2.567419 1.476098 3.037106 0.000000 2.076026 3.182304 3.346095 2.216204 6.640363 4.019633 4.886580 4.160452 5.222916 1.100375 2.277082 2.211405 3.228902 3.301461 2.709499 4.308049 4.108761 2.986056 4.362106 2.831463 5.423367 0.000000 3.195520 2.071191 3.331732 4.465084 7.657225 4.640312 5.590897 5.932558 6.709378 2.249629 1.101921 3.267717 3.234408 2.208121 3.846316 4.286350 4.142906 4.482116 5.477885 4.765788 6.616402 2.491266 0.000000 2.528735 4.018627 2.093059 3.795749 6.668405 3.040841 4.228985 5.171259 5.866382 2.184924 3.325878 1.104036 3.504476 3.271477 2.167148 3.507319 4.812267 3.214972 4.262131 3.865379 5.605533 2.799115 4.213109 0.000000 4.268668 3.405318 2.137365 5.247991 6.651219 3.071899 4.076225 6.088506 6.425981 3.061336 2.197677 2.833991 4.356855 1.109656 3.017184 4.679576 5.707944 4.030048 4.526009 4.999483 5.836645 3.621847 2.392850 3.858741 0.000000 4.005377 2.617683 2.099513 6.253499 8.287835 4.278683 5.504068 7.499113 7.984201 3.350733 2.211227 3.285716 3.518144 1.100015 4.133804 3.454657 4.858029 5.370432 6.036511 6.258509 7.435259 4.262898 2.837678 4.021355 1.812325 0.000000 2.739025 2.747716 2.396834 6.072908 9.152740 4.984180 6.363489 7.764324 8.499190 3.123751 3.081864 3.005556 2.187035 2.921967 4.456167 1.102869 3.518717 5.732834 6.710725 6.385137 8.149255 4.204079 4.165159 2.912655 3.999176 2.816755 0.000000 3.443473 2.764737 4.008542 7.217787 10.779114 6.667479 8.039977 9.128280 9.982608 4.199446 3.818559 4.578553 2.174043 4.022537 6.058005 1.104067 2.822659 7.257300 8.323155 7.732057 9.736325 5.193834 4.724984 4.545557 5.117876 3.609784 1.797544 0.000000 2.760948 3.444559 3.976560 6.430135 10.262385 6.337364 7.672432 8.391198 9.312686 3.849390 4.170270 4.070829 2.171984 4.504308 5.573288 1.104128 2.817953 6.664743 7.813004 7.011065 9.173193 4.747919 5.179029 3.642649 5.591061 4.477732 1.794436 1.793293 0.000000 3.407704 2.719473 5.506658 6.963341 11.493229 7.893434 9.154752 9.145837 10.243578 4.435603 4.111292 5.538766 2.169314 5.127502 6.933872 2.824714 1.103326 7.798567 9.079407 7.813900 10.329035 5.027266 4.595173 5.638142 6.096412 5.000676 3.830819 2.630415 3.177777 0.000000 2.651272 2.648352 5.395139 5.549520 10.474868 7.354166 8.477901 7.786196 8.984123 3.605080 3.628201 4.992697 2.163604 5.002735 6.201291 3.509962 1.101362 6.791384 8.155813 6.534789 9.261639 3.838280 3.893262 5.171757 5.819297 5.244125 4.336348 3.820466 3.816850 1.796505 0.000000 2.712837 3.406350 5.477904 6.136647 11.001612 7.609288 8.825842 8.402787 9.583907 4.100119 4.435037 5.120833 2.167436 5.508262 6.507460 2.825898 1.103183 7.242793 8.606171 7.093949 9.791789 4.559103 5.055877 4.933629 6.492655 5.655010 3.827731 3.186717 2.626594 1.794312 1.794528 0.000000 5.178664 5.470200 2.366379 5.320093 5.135324 1.021843 2.095148 5.524578 5.479721 4.085110 4.292029 2.725998 5.749616 3.186137 2.132410 5.615453 7.245344 3.200000 3.120988 4.627536 4.515571 4.562445 4.828709 3.215134 2.905509 3.833605 4.634209 6.321651 6.136783 7.839458 7.531668 7.684227 0.000000 6.376716 7.738400 6.907697 2.521318 4.405193 5.495159 5.153889 1.022602 2.088988 5.533753 6.611466 5.586441 7.747178 7.150916 4.656863 8.683495 8.434039 3.324599 3.795432 2.084399 3.391207 4.591002 6.441751 5.867166 6.887226 8.248678 8.410203 9.671693 8.883147 9.443760 7.960284 8.627266 6.506295 0.000000 7.965228 9.105307 7.593013 4.399360 2.528489 5.454298 4.560754 2.086811 1.022613 6.886131 7.782513 6.510496 9.270256 7.905568 5.180466 10.008142 10.195843 3.800219 3.324865 3.378248 2.090065 6.132273 7.613486 6.854400 7.390698 8.979617 9.509991 10.978384 10.282764 11.154976 9.830820 10.463063 6.444277 2.338172 0.000000 0.7555984 0.1718653 0.1496045 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10354 LenP2D= 33658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.12D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1059.04858090537 -1058.27908777132 0.769493134051 -1058.99028466518 -0.711196893860 -1059.40316161442 -0.412876949244 -1059.39571665165 0.007444962777 -1059.43256962445 -0.036852972801 -1059.44282815155 -0.010258527100 -1059.44302893804 -0.000200786490 -1059.44309711475 -0.000068176717 -1059.44310677303 -0.000009658278 -1059.44329561164 -0.000188838603 -1059.44329462946 0.000000982174 -1059.44329633451 -0.000001705052 -1059.44329636296 -0.000000028444 -1059.44329645428 -0.000000091323 -1059.44329645667 -0.000000002386 -1059.44329645693 -0.000000000267 -1059.44329645703 -0.000000000102 -1059.44329645704 -0.000000000005 -1059.44329646 19 1.055759318483e+03 -6.010690302113e+03 2.129300458280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.66452261e-01 2.76300834e-01 -4.05471909e-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 8 8 8 8 8 7 7 7 7 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 0.003269663 0.024483187 0.003250196 0.021461213 -0.004159930 -0.012932052 0.007491465 -0.006267757 0.020181125 0.058040588 0.046500535 -0.022209280 -0.061965162 -0.045520180 0.016920403 0.007906977 0.022478239 -0.013807592 -0.027099943 -0.017223259 0.007483746 0.008881986 0.009308022 0.011312527 -0.002916235 -0.012777578 -0.006098568 -0.017253318 0.004642379 -0.004507292 -0.004204829 -0.012350095 -0.004993627 -0.006764012 0.006002965 0.006896584 0.004198269 0.004295103 -0.001762780 -0.001393175 -0.012562748 0.000167267 0.000783507 -0.004448627 0.004472016 0.004482646 -0.003794969 0.012214127 0.008472905 0.010420661 -0.004572157 -0.017175695 -0.004342011 0.002930059 0.013929693 0.008912223 -0.005314787 -0.049767984 -0.026451751 0.001162687 0.040033046 0.039472282 -0.008601509 0.001759506 -0.010493542 0.006359106 -0.005945591 -0.001112556 0.004484788 -0.003948290 0.001361936 -0.010385563 0.000017430 -0.004313109 -0.006525464 -0.000106803 -0.001489999 -0.008954894 -0.002394474 -0.000877197 -0.000466973 0.005117875 -0.000831501 -0.002293260 0.001014814 0.005280999 0.001191739 0.005246346 -0.001572023 0.002060904 -0.002706138 -0.002322132 -0.000221260 -0.000402685 0.000859288 0.003877223 0.001170019 -0.000363301 0.000102425 0.007771447 -0.006316634 -0.000016041 0.002994939 -0.004426919 0.008596175 0.061965162 0.015577633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1059.47207422926 -1059.47209344299 -0.000019213727 -1059.47209226749 0.000001175491 -1059.47209358385 -0.000001316357 -1059.47209365613 -0.000000072278 -1059.47209367093 -0.000000014800 -1059.47209367255 -0.000000001618 -1059.47209367269 -0.000000000140 -1059.47209367266 0.000000000028 -1059.47209367 9 1.054796565626e+03 -5.969118646881e+03 2.109126371578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.798531 -18.777272 -18.775312 -18.755179 -18.751049 -14.105184 -14.096996 -14.093735 -14.059876 -10.035969 -10.030609 -10.009881 -9.989512 -9.987916 -9.976490 -9.970933 -9.966292 -9.965412 -9.950876 -9.887833 -9.886750 -1.004586 -0.995357 -0.991154 -0.964255 -0.962711 -0.930326 -0.906822 -0.797090 -0.791913 -0.771912 -0.745266 -0.698667 -0.679880 -0.665215 -0.631386 -0.628374 -0.585084 -0.573901 -0.564312 -0.548692 -0.531267 -0.528882 -0.507602 -0.473950 -0.460129 -0.453851 -0.448087 -0.438622 -0.430031 -0.428083 -0.411550 -0.407243 -0.401279 -0.396528 -0.387204 -0.379169 -0.371650 -0.364590 -0.360579 -0.349005 -0.340023 -0.338591 -0.321584 -0.313060 -0.310315 -0.302495 -0.283122 -0.272055 -0.262537 -0.252193 -0.250263 -0.236437 -0.227811 -0.223480 -0.213380 -0.206553 -0.086176 -0.082240 -0.014160 0.015995 0.021300 0.025768 0.030667 0.048235 0.068481 0.072564 0.074927 0.079090 0.090770 0.097736 0.107386 0.111459 0.114761 0.122693 0.126389 0.130947 0.136494 0.143066 0.151977 0.154424 0.162493 0.166657 0.174631 0.178285 0.187379 0.194332 0.199259 0.202509 0.208847 0.214917 0.216790 0.224604 0.237015 0.243977 0.245200 0.259157 0.263229 0.274781 0.284944 0.286871 0.295624 0.298605 0.305332 0.308728 0.321917 0.323233 0.331791 0.335039 0.341966 0.346674 0.351711 0.365350 0.368994 0.376881 0.388531 0.390959 0.395900 0.403023 0.407865 0.417726 0.422213 0.427389 0.435438 0.447732 0.463162 0.480194 0.482443 0.485740 0.495093 0.509747 0.513589 0.516178 0.535981 0.546622 0.563360 0.569308 0.607483 0.609112 0.622832 0.634856 0.656502 0.660129 0.672678 0.719772 0.723154 0.770377 0.781452 0.784730 0.796460 0.802338 0.816989 0.818542 0.827402 0.829116 0.856155 0.869916 0.884642 0.900188 0.917153 0.936033 0.943080 0.951394 0.964650 0.986537 0.993863 1.007171 1.013487 1.028198 1.051649 1.052263 1.077906 1.080632 1.086092 1.105605 1.123507 1.135922 1.145354 1.167156 1.171622 1.182567 1.205727 1.217932 1.260358 1.275268 1.296227 1.352276 1.373453 1.412304 1.422328 1.465533 1.522052 1.664490 1.676389 1.745016 1.800777 1.824632 22.296100 22.431128 22.486821 22.503556 22.545508 22.564390 22.592470 22.625293 22.628922 22.643080 22.657677 22.734419 31.370239 31.413524 31.448066 31.512888 41.489201 41.536190 41.553197 41.569919 41.573609 29.118124 29.116719 29.116534 29.117595 29.117511 22.044407 22.046017 22.046254 22.047925 15.956221 15.956618 15.962583 15.957003 15.953889 15.958253 15.957125 15.951180 15.957447 15.951027 15.954886 15.955007 1.948395 2.181061 2.108201 2.483353 2.491722 2.516620 2.748418 2.065576 2.197174 1.777121 1.631909 1.720820 1.698843 1.649644 1.377561 1.746503 1.763127 1.682607 1.706540 1.627751 1.651111 1.714537 1.502809 1.287145 1.739154 1.333502 1.727326 1.388911 1.685619 1.455460 1.448119 1.516731 1.344099 1.621914 1.299641 2.307286 1.515988 2.236260 1.430145 1.152431 1.332281 1.461604 1.375225 1.963207 1.806122 1.870952 2.414548 2.034376 1.802121 1.652053 2.252034 2.363104 2.381509 2.415921 2.317211 2.232555 2.116535 1.980229 2.161695 2.027668 1.310279 2.676397 2.047469 2.119838 1.821253 2.175017 2.168977 1.960045 1.616286 1.748413 1.276606 1.529963 1.894596 1.359111 1.169432 1.960800 1.708998 1.870224 1.704940 1.771350 1.868392 1.777012 1.340385 1.441175 1.184060 1.509418 1.471436 1.579143 1.288464 1.458265 1.801364 2.294023 1.633999 2.134025 1.651427 1.808820 1.655044 2.249964 1.990256 1.720609 1.874169 1.786554 1.455719 2.566454 1.246642 1.872893 1.991528 1.621813 1.909919 2.180777 1.776364 2.435961 2.106212 2.186517 2.355745 2.313216 1.848092 2.038452 2.301802 1.952281 2.278104 2.285503 1.787568 2.200895 2.012295 2.093950 2.526166 2.061962 2.645671 2.571322 2.507546 2.624481 1.899501 1.851416 1.833946 1.797843 2.058893 2.213614 2.159141 2.045367 2.690274 2.714340 2.351105 2.519868 2.429208 2.897600 2.700696 2.698689 2.711479 2.552400 2.676152 2.518485 2.632120 2.901752 2.755406 2.663000 2.837182 2.989424 2.711654 2.889009 2.845450 2.927880 2.891713 2.916647 2.895827 2.921236 2.928680 2.805765 2.958516 2.825859 2.766466 2.905930 2.851534 2.794660 2.712542 2.823026 3.024904 2.873088 2.927724 2.672392 2.907647 2.918396 3.144669 3.044543 3.206890 3.204468 3.574417 3.579996 3.546891 3.895290 3.637892 5.070448 5.141800 5.239625 5.214763 5.314739 57.418674 57.409455 57.411140 57.408108 57.406383 57.402795 57.397952 57.383952 57.382892 57.396081 57.388318 57.393598 80.094933 80.088833 80.049498 80.049151 105.848111 105.845072 105.843167 105.841070 105.841049 1.054796565626D+03 PT5095.300S 2018-04-25T01:55:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O N N N N 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 -0.264684 -0.263765 -0.278695 -0.246888 -0.201686 -0.401488 0.028479 -0.354643 -0.347441 -0.209151 -0.155793 -0.183048 0.399571 -0.361780 0.395864 -0.734803 -0.742609 -0.108887 -0.102185 0.156232 0.155329 0.332194 0.261071 0.284295 0.223626 0.254610 0.270222 0.226553 0.228528 0.218896 0.246257 0.239165 0.369506 0.333422 0.333728 0.00000 -14.10518 -14.09700 -14.09373 -14.05988 -10.03597 -10.03061 -10.00988 -9.98951 -9.98792 -9.97649 -9.97093 -9.96629 -9.96541 -9.95088 -9.88783 -9.88675 -1.00459 -0.99536 -0.99115 -0.96426 -0.96271 -0.93033 -0.90682 -0.79709 -0.79191 -0.77191 -0.74527 -0.69867 -0.67988 -0.66521 -0.63139 -0.62837 -0.58508 -0.57390 -0.56431 -0.54869 -0.53127 -0.52888 -0.50760 -0.47395 -0.46013 -0.45385 -0.44809 -0.43862 -0.43003 -0.42808 -0.41155 -0.40724 -0.40128 -0.39653 -0.38720 -0.37917 -0.37165 -0.36459 -0.36058 -0.34900 -0.34002 -0.33859 -0.32158 -0.31306 -0.31032 -0.30249 -0.28312 -0.27205 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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0.93378 1.12606 1.34251 0.16463 0.36882 0.46922 1.13243 0.85928 0.94796 0.92411 1.02789 1.13196 1.24257 0.27897 0.33481 0.39395 1.13246 0.85931 0.94910 0.92060 1.24035 1.06032 1.08925 0.42234 0.27835 0.33129 1.13252 0.85918 0.97006 0.87552 1.14723 1.11251 1.11614 0.34630 0.33835 0.39111 1.13254 0.85914 0.97609 0.86706 1.11595 1.13776 1.11457 0.28338 0.36737 0.39398 1.15928 0.83095 0.84140 0.75918 0.94732 1.04145 1.07865 0.13837 0.27014 0.34885 1.16011 0.82989 0.91536 0.83623 0.81496 1.04570 0.94235 -0.02482 0.22843 0.23019 1.15920 0.83111 0.83115 0.72129 0.92410 1.02280 1.13385 0.09113 0.25258 0.36799 1.15922 0.83112 0.83250 0.71808 0.92642 1.01066 1.14023 0.14756 0.20827 0.36288 1.17445 0.81388 0.74500 0.59893 0.84591 0.81973 0.88672 0.08535 0.09803 0.11769 1.17446 0.81399 0.74709 0.54900 0.71735 0.87554 0.95606 0.04384 0.06182 0.18881 1.17443 0.81384 0.74102 0.62677 0.82419 0.80124 0.93582 0.00898 0.09057 0.15825 1.17475 0.81380 0.77758 0.41363 0.77485 0.75432 0.86955 -0.01432 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O O O O N N N N 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 -0.276519 -0.273932 -0.283356 -0.288920 -0.247859 -0.415603 0.021606 -0.335210 -0.336942 -0.185699 -0.127958 -0.175110 0.340479 -0.359939 0.405752 -0.688056 -0.692025 -0.097994 -0.095174 0.160164 0.180664 0.322683 0.251025 0.285844 0.217893 0.258511 0.267301 0.217373 0.219171 0.217470 0.242949 0.220373 0.369464 0.339354 0.342220 0.00000 5.31308654e-01 4.30896506e-01 -5.80544622e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3505 1.0952 -1.4756 2.2805 -126.9270 -125.2987 -119.1604 -23.4454 17.2604 1.1361 -3.1316 -1.5034 4.6350 -23.4454 17.2604 1.1361 47.5790 -35.5167 2.6812 1.8127 138.1939 -62.5868 -26.4357 -0.4773 -1.9183 8.6864 -7268.3096 -1229.2293 -692.3833 -764.5701 498.8689 -353.1181 233.2112 73.3260 225.5111 -1374.5353 -1288.6770 -302.4976 20.5040 76.0141 -109.9453 0 -1059.4720937 9.664E-9 3.398E-5 -2.3282651,-1.1177305,3.4459955,-17.4310487,12.8326888,0.8446575 C01 [X(C12H14N4O5)] 0.5313087 0.4308965 -0.5805446 @ -0.000038391 0.000006711 -0.000005347 0.000023328 -0.000009559 0.000058679 0.000002579 0.000035445 -0.000032278 -0.000029268 -0.000029973 0.000004081 -0.000040955 -0.000016688 -0.000013743 -0.000026536 0.000024772 -0.000064758 -0.000012728 -0.000023132 -0.000026103 -0.000064230 -0.000065552 0.000020035 0.000071540 0.000028793 -0.000027778 0.000011490 0.000030768 -0.000000877 0.000028522 -0.000011950 -0.000022161 -0.000076293 -0.000044576 0.000049572 0.000022240 -0.000009624 -0.000097899 -0.000041571 -0.000027258 0.000029767 0.000031081 0.000004586 0.000095600 0.000008317 0.000027484 0.000075362 0.000010618 0.000053727 -0.000015852 -0.000052118 -0.000065258 -0.000085323 0.000042437 0.000022465 0.000055489 0.000077346 0.000056419 0.000011132 0.000029201 0.000014638 0.000047047 0.000006985 -0.000022777 -0.000003360 -0.000032298 0.000010762 0.000008258 0.000022548 0.000044794 -0.000029548 0.000007978 0.000000814 0.000009582 0.000022866 0.000003907 -0.000013260 -0.000005747 -0.000004238 0.000003151 -0.000005715 -0.000017570 -0.000020370 0.000012090 -0.000005434 -0.000010085 -0.000002045 -0.000009580 -0.000001922 -0.000001571 -0.000001116 -0.000004400 -0.000001018 -0.000010107 -0.000004003 0.000004219 0.000018108 0.000014226 0.000003223 -0.000008721 -0.000016195 -0.000008125 -0.000001079 0.000013281 280.1521999999998 AuxInfo=1/0/N:16,17,14,11,18,15,19,10,12,20,21,13,6,7,8,9,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,14.2,17.1,18.1/rA:35OOOO1O1NN2NNCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1;s2s10;s3s10;s1s2;s3s11;s6s12;s13;s13;s15;s7s18;s4s8s18;s5s9s19;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000282296 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H14N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1521999999998 0 1 AuxInfo=1/0/N:16,17,14,11,18,15,19,10,12,20,21,13,6,7,8,9,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,14.2,17.1,18.1/rA:35OOOO1O1NN2NNCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1;s2s10;s3s10;s1s2;s3s11;s6s12;s13;s13;s15;s7s18;s4s8s18;s5s9s19;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21561.inp" -scrdir="/scratch/" chk=000282296-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 000282296 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 16 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000242 0.000082 0.046894 0.014987 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.024136e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1745.7235805860 238 560 238 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 35 35 35 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 0 280.1521999999998 AuxInfo=1/0/N:16,17,14,11,18,15,19,10,12,20,21,13,6,7,8,9,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,14.2,17.1,18.1/rA:35OOOO1O1NN2NNCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1;s2s10;s3s10;s1s2;s3s11;s6s12;s13;s13;s15;s7s18;s4s8s18;s5s9s19;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357663 0.000000 3.216025 3.274975 0.000000 3.866570 5.391380 4.947925 0.000000 8.314700 9.137348 6.931258 5.562588 0.000000 4.969961 5.514386 2.692098 4.458384 4.336179 0.000000 6.136677 6.732152 4.064525 4.791576 3.040225 1.383365 0.000000 5.970859 7.254643 6.097533 2.312616 3.640856 4.507294 4.131666 0.000000 7.032395 8.152938 6.570986 3.636926 2.316430 4.476570 3.684078 1.417432 0.000000 1.468417 2.421191 2.429078 3.171218 7.063664 3.772687 4.879556 4.992230 5.921315 0.000000 2.418022 1.468140 2.428662 4.432158 7.707560 4.218287 5.356883 6.034650 6.820671 1.569836 0.000000 2.500108 3.471992 1.490069 3.533758 6.252319 2.492905 3.735277 4.840815 5.496540 1.551732 2.474297 0.000000 1.489551 1.490365 3.463619 5.254175 9.441256 5.764402 7.035707 7.314475 8.316846 2.421380 2.411602 3.376444 0.000000 3.427004 2.524971 1.490980 5.198814 7.330842 3.421907 4.637753 6.399637 6.909283 2.472591 1.543764 2.371301 3.347990 0.000000 3.808319 4.685556 2.431739 3.192747 4.737841 1.382667 2.336657 3.764489 4.158256 2.602353 3.406693 1.518660 4.803875 3.112334 0.000000 2.490534 2.493435 3.309592 6.231554 9.885629 5.859799 7.219928 8.143230 9.017759 3.313438 3.281339 3.637324 1.535836 3.573330 5.147958 0.000000 2.440700 2.440560 4.985260 5.941175 10.640669 7.193266 8.415203 8.161337 9.297886 3.599357 3.607100 4.764582 1.526504 4.755444 6.131312 2.568062 0.000000 4.560378 5.627736 3.820107 2.461099 3.758845 2.210708 2.330769 2.382320 2.779983 3.369794 4.309814 2.727401 5.747784 4.296640 1.412905 6.307640 6.908228 0.000000 5.901846 6.760406 4.548561 3.748989 2.467641 2.145974 1.367379 2.774951 2.380420 4.652743 5.367029 3.786086 6.997017 5.032066 2.272749 7.420212 8.239221 1.441671 0.000000 4.596081 5.924697 4.828395 1.273285 4.296347 3.662940 3.714870 1.397792 2.497825 3.613025 4.741681 3.508033 5.934445 5.163053 2.632390 6.745971 6.836258 1.467432 2.548992 0.000000 7.122917 8.048707 6.016344 4.306455 1.262943 3.586302 2.518317 2.510558 1.406566 5.900252 6.645266 5.183297 8.295806 6.419884 3.694756 8.814586 9.448926 2.567419 1.476098 3.037106 0.000000 2.076026 3.182304 3.346095 2.216204 6.640364 4.019633 4.886580 4.160453 5.222916 1.100376 2.277082 2.211405 3.228903 3.301462 2.709499 4.308049 4.108761 2.986057 4.362106 2.831462 5.423367 0.000000 3.195520 2.071191 3.331733 4.465084 7.657225 4.640312 5.590896 5.932558 6.709378 2.249629 1.101922 3.267716 3.234409 2.208121 3.846316 4.286351 4.142907 4.482117 5.477885 4.765788 6.616401 2.491266 0.000000 2.528735 4.018627 2.093058 3.795749 6.668405 3.040840 4.228984 5.171258 5.866382 2.184924 3.325877 1.104036 3.504476 3.271477 2.167147 3.507320 4.812268 3.214972 4.262131 3.865378 5.605532 2.799115 4.213109 0.000000 4.268668 3.405318 2.137366 5.247991 6.651219 3.071899 4.076225 6.088506 6.425981 3.061336 2.197677 2.833991 4.356855 1.109656 3.017183 4.679577 5.707944 4.030048 4.526009 4.999483 5.836645 3.621847 2.392849 3.858741 0.000000 4.005377 2.617683 2.099513 6.253499 8.287836 4.278683 5.504068 7.499113 7.984202 3.350733 2.211228 3.285715 3.518144 1.100015 4.133804 3.454657 4.858029 5.370433 6.036511 6.258509 7.435259 4.262899 2.837679 4.021355 1.812326 0.000000 2.739026 2.747716 2.396834 6.072908 9.152741 4.984180 6.363488 7.764325 8.499190 3.123751 3.081864 3.005556 2.187034 2.921968 4.456167 1.102869 3.518717 5.732835 6.710726 6.385137 8.149255 4.204079 4.165159 2.912655 3.999176 2.816754 0.000000 3.443473 2.764737 4.008542 7.217787 10.779115 6.667479 8.039977 9.128280 9.982608 4.199446 3.818559 4.578553 2.174043 4.022537 6.058004 1.104067 2.822659 7.257300 8.323156 7.732056 9.736325 5.193835 4.724985 4.545558 5.117876 3.609784 1.797544 0.000000 2.760948 3.444559 3.976560 6.430134 10.262386 6.337364 7.672431 8.391198 9.312686 3.849390 4.170269 4.070829 2.171983 4.504308 5.573288 1.104128 2.817952 6.664743 7.813004 7.011065 9.173193 4.747919 5.179029 3.642649 5.591061 4.477732 1.794436 1.793293 0.000000 3.407704 2.719473 5.506658 6.963340 11.493229 7.893433 9.154752 9.145837 10.243578 4.435603 4.111292 5.538765 2.169314 5.127502 6.933872 2.824714 1.103326 7.798567 9.079407 7.813899 10.329034 5.027265 4.595173 5.638142 6.096412 5.000675 3.830819 2.630415 3.177776 0.000000 2.651272 2.648352 5.395139 5.549520 10.474868 7.354166 8.477901 7.786196 8.984122 3.605081 3.628200 4.992697 2.163604 5.002736 6.201291 3.509962 1.101362 6.791384 8.155813 6.534788 9.261639 3.838280 3.893262 5.171757 5.819296 5.244125 4.336349 3.820465 3.816850 1.796504 0.000000 2.712837 3.406350 5.477904 6.136646 11.001613 7.609287 8.825842 8.402787 9.583907 4.100119 4.435037 5.120833 2.167436 5.508262 6.507460 2.825899 1.103182 7.242793 8.606171 7.093949 9.791789 4.559102 5.055877 4.933630 6.492655 5.655010 3.827732 3.186717 2.626594 1.794312 1.794529 0.000000 5.178665 5.470200 2.366379 5.320093 5.135324 1.021843 2.095148 5.524578 5.479722 4.085110 4.292030 2.725998 5.749616 3.186138 2.132410 5.615454 7.245344 3.200000 3.120988 4.627536 4.515571 4.562445 4.828709 3.215134 2.905510 3.833606 4.634209 6.321651 6.136783 7.839458 7.531669 7.684227 0.000000 6.376716 7.738400 6.907697 2.521318 4.405193 5.495159 5.153889 1.022602 2.088988 5.533754 6.611466 5.586442 7.747179 7.150916 4.656863 8.683496 8.434039 3.324599 3.795432 2.084399 3.391207 4.591002 6.441751 5.867165 6.887225 8.248679 8.410203 9.671694 8.883147 9.443759 7.960284 8.627266 6.506295 0.000000 7.965228 9.105308 7.593014 4.399361 2.528489 5.454298 4.560755 2.086811 1.022613 6.886132 7.782513 6.510497 9.270257 7.905568 5.180466 10.008143 10.195843 3.800219 3.324865 3.378249 2.090065 6.132273 7.613486 6.854400 7.390698 8.979618 9.509992 10.978385 10.282764 11.154976 9.830820 10.463063 6.444277 2.338172 0.000000 C12H14N4O5 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 0 280.1521999999998 AuxInfo=1/0/N:16,17,14,11,18,15,19,10,12,20,21,13,6,7,8,9,4,5,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,10.3,11.3,14.2,17.1,18.1/rA:35OOOO1O1NN2NNCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s1;s2s10;s3s10;s1s2;s3s11;s6s12;s13;s13;s15;s7s18;s4s8s18;s5s9s19;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s6;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7555984 0.1718653 0.1496045 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= 11935 NPrTT= 61908 LenC2= 10354 LenP2D= 33658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.12D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1059.05685869281 -1057.90379989510 1.153058797708 -1058.82283695002 -0.919037054916 -1059.44046982685 -0.617632876839 -1059.43209436969 0.008375457168 -1059.46240400454 -0.030309634855 -1059.47212255698 -0.009718552441 -1059.47220673427 -0.000084177289 -1059.47225799338 -0.000051259113 -1059.47226884465 -0.000010851267 -1059.47207837210 0.000190472552 -1059.47207421626 0.000004155844 -1059.47207960366 -0.000005387403 -1059.47207950437 0.000000099287 -1059.47207973011 -0.000000225737 -1059.47207976118 -0.000000031067 -1059.47207976176 -0.000000000581 -1059.47207976189 -0.000000000135 -1059.47207976195 -0.000000000062 -1059.47207976191 0.000000000043 -1059.47207976 20 1.054796584830e+03 -5.969118398208e+03 2.109126153030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295796. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.87D+02 7.96D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.31D+02 2.54D+00. 105 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.12D+00 1.17D-01. 105 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 9.50D-04 2.60D-03. 85 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.04D-07 3.56D-05. 15 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.22D-11 4.81D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 6.35D-15 8.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 522 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.622 -6.526 167.656 10.785 -0.358 106.265 402.680 -36.437 354.334 24.733 -2.320 181.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3102.900S 2018-04-25T02:08:29.000+02:00 -18.79852 -18.77728 -18.77534 -18.75518 -18.75105 -14.10518 -14.09700 -14.09374 -14.05988 -10.03596 -10.03061 -10.00988 -9.98951 -9.98790 -9.97650 -9.97094 -9.96629 -9.96541 -9.95087 -9.88783 -9.88675 -1.00459 -0.99536 -0.99116 -0.96425 -0.96271 -0.93032 -0.90684 -0.79709 -0.79191 -0.77191 -0.74527 -0.69867 -0.67988 -0.66521 -0.63139 -0.62837 -0.58508 -0.57390 -0.56432 -0.54869 -0.53128 -0.52888 -0.50760 -0.47395 -0.46013 -0.45385 -0.44809 -0.43862 -0.43003 -0.42808 -0.41155 -0.40724 -0.40128 -0.39653 -0.38721 -0.37917 -0.37165 -0.36459 -0.36058 -0.34901 -0.34003 -0.33859 -0.32159 -0.31306 -0.31031 -0.30250 -0.28313 -0.27205 -0.26253 -0.25219 -0.25026 -0.23644 -0.22782 -0.22348 -0.21339 -0.20655 -0.08617 -0.08224 -0.01416 0.01600 0.02130 0.02577 0.03065 0.04823 0.06848 0.07258 0.07493 0.07910 0.09078 0.09772 0.10738 0.11145 0.11476 0.12270 0.12640 0.13094 0.13650 0.14307 0.15198 0.15442 0.16250 0.16665 0.17464 0.17828 0.18737 0.19433 0.19926 0.20250 0.20884 0.21492 0.21679 0.22464 0.23702 0.24398 0.24518 0.25916 0.26322 0.27478 0.28493 0.28688 0.29563 0.29861 0.30533 0.30872 0.32192 0.32324 0.33180 0.33506 0.34198 0.34671 0.35175 0.36536 0.36903 0.37690 0.38852 0.39095 0.39589 0.40303 0.40786 0.41773 0.42224 0.42738 0.43545 0.44773 0.46319 0.48019 0.48246 0.48582 0.49511 0.50975 0.51361 0.51617 0.53602 0.54666 0.56338 0.56930 0.60750 0.60912 0.62287 0.63485 0.65650 0.66013 0.67268 0.71978 0.72316 0.77037 0.78145 0.78473 0.79647 0.80234 0.81698 0.81852 0.82739 0.82913 0.85614 0.86991 0.88463 0.90020 0.91716 0.93602 0.94308 0.95139 0.96464 0.98652 0.99386 1.00716 1.01349 1.02820 1.05165 1.05226 1.07790 1.08066 1.08610 1.10562 1.12350 1.13593 1.14536 1.16716 1.17164 1.18258 1.20573 1.21793 1.26036 1.27526 1.29622 1.35230 1.37346 1.41230 1.42232 1.46549 1.52206 1.66451 1.67642 1.74502 1.80080 1.82463 22.29610 22.43113 22.48682 22.50356 22.54551 22.56438 22.59247 22.62529 22.62892 22.64307 22.65768 22.73443 31.37024 31.41353 31.44807 31.51289 41.48921 41.53619 41.55319 41.56991 41.57359 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 O O O O O N N N N 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 -0.276616 -0.274031 -0.283373 -0.288978 -0.247855 -0.415674 0.021593 -0.335212 -0.336944 -0.185823 -0.128057 -0.175095 0.341091 -0.359882 0.405875 -0.688249 -0.692056 -0.098043 -0.095136 0.160241 0.180653 0.322678 0.251034 0.285810 0.217884 0.258509 0.267307 0.217378 0.219166 0.217449 0.242940 0.220346 0.369475 0.339367 0.342228 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 O O O N N N N C C C C C C C C C C C C -0.276616 -0.274031 -0.283373 -0.288978 -0.247855 -0.046199 0.021593 0.004155 0.005284 0.136856 0.122977 0.110715 0.341091 0.116511 0.405875 0.015602 -0.011320 -0.098043 -0.095136 0.160241 0.180653 0.00000 -5.74854680e-01 6.27988679e-01 2.83773281e-01 2.37621960e+02 -6.52648917e+00 1.67656313e+02 1.07850015e+01 -3.58448711e-01 1.06264881e+02 -14.6303 -6.3709 -0.0010 -0.0006 -0.0001 4.4650 24.4448 26.0168 63.2492 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5208 25.6570 63.2315 69.8610 101.8012 107.5384 121.3952 163.1025 183.7221 205.7594 220.9809 226.8186 240.9811 262.1909 295.1808 302.3247 330.4485 346.8841 370.7671 377.5524 393.5861 411.3349 461.1928 480.0419 530.8432 562.5473 584.0591 601.3816 612.9202 620.3384 638.8578 649.1593 700.6149 709.9794 715.5496 731.0249 766.0502 779.9979 799.7416 817.8158 824.4165 844.1248 854.1454 887.4840 922.5275 931.6452 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