Gaussian 09 GINC-KIMIK2063 CBGUSER 000272245 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1685999999999 0 1 AuxInfo=1/0/N:15,17,16,18,7,8,9,10,11,12,13,14,3,5,4,6,1,2/E:(1,3)(2,4)(5,6,7,8)(9,10)(11,12)(13,15)(14,16)(17,18)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.2,16.2/rA:36NNNNN2N2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s7;s2s8;s1;s2;s3s5s11;s4s6s12;s3;s4;s5s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19868.inp" -scrdir="/scratch/" chk=000272245.chk nprocshared=4 mem=3GB #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 000272245 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 14 14 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 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 15 15 16 16 17 18 7 8 11 9 10 12 13 15 31 14 16 32 13 17 14 18 9 19 20 10 21 22 23 24 25 26 13 27 28 14 29 30 17 33 18 34 35 36 1.5005 1.5014 1.5011 1.5005 1.5014 1.5011 1.4059 1.402 1.0046 1.4059 1.402 1.0046 1.3584 1.3958 1.3584 1.3958 1.5422 1.1112 1.1123 1.5394 1.112 1.1125 1.1112 1.1123 1.112 1.1125 1.4942 1.1172 1.1167 1.4942 1.1172 1.1167 1.3977 1.0714 1.3977 1.0714 1.0757 1.0757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 9 10 13 13 15 14 14 16 13 14 1 1 1 9 9 19 1 1 1 10 10 21 2 2 2 7 7 23 2 2 2 8 8 25 1 1 1 13 13 27 2 2 2 14 14 29 3 3 5 4 4 6 3 3 17 4 4 18 5 5 15 6 6 16 1 1 1 2 2 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 11 11 10 12 12 15 31 31 16 32 32 17 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 5 11 11 6 12 12 17 33 33 18 34 34 15 35 35 16 36 36 109.724 110.494 110.7506 109.7243 110.4955 110.7499 106.9905 125.9959 126.9038 106.9906 125.9956 126.9043 106.1559 106.156 109.2522 108.4678 112.8228 109.1236 109.655 107.4421 109.361 112.7371 108.322 109.9227 109.5231 106.8998 109.2512 108.4678 112.8223 109.1235 109.6553 107.4432 109.361 112.7371 108.3215 109.9225 109.5232 106.9002 109.5036 113.911 109.1308 109.1721 108.7436 106.2306 109.5025 113.9104 109.1325 109.1714 108.7437 106.2312 110.4601 123.7392 125.7682 110.46 123.7403 125.7672 106.1663 123.367 130.4663 106.1664 123.367 130.4662 110.2239 121.1222 128.6539 110.2238 121.1221 128.6541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 15 15 31 31 13 13 31 31 16 16 32 32 14 14 32 32 17 17 13 13 18 18 14 14 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 27 27 28 28 2 2 29 29 30 30 3 3 33 33 4 4 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 13 17 17 14 14 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 9 19 20 9 19 20 10 21 22 10 21 22 13 27 28 13 27 28 7 23 24 7 23 24 8 25 26 8 25 26 14 29 30 14 29 30 5 11 5 11 17 33 17 33 6 12 6 12 18 34 18 34 3 11 15 35 4 12 16 36 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 3 5 3 5 3 5 4 6 4 6 4 6 5 35 5 35 6 36 6 36 -60.1967 -179.0452 62.0469 177.4037 58.5552 -60.3527 60.1 -62.5066 179.4073 -177.6531 59.7403 -58.3457 -163.9217 73.5211 -44.9955 74.2821 -48.275 -166.7916 -60.1965 -179.0444 62.0466 177.4039 58.5559 -60.3531 60.1002 -62.5062 179.4075 -177.6514 59.7422 -58.3441 -163.9061 73.5388 -44.9794 74.297 -48.2581 -166.7763 0.4654 178.4944 176.8614 -5.1097 -0.5714 179.6468 -176.9248 3.2933 0.4643 178.4943 176.8653 -5.1047 -0.5704 179.6469 -176.929 3.2883 -0.1588 -178.1386 -0.2132 179.7514 -0.1579 -178.1389 -0.2134 179.7521 60.0278 178.4672 -64.0976 178.4677 -63.0929 54.3422 -64.0986 54.3408 171.7759 -59.7554 64.5155 -178.3175 64.5156 -171.2135 -54.0465 -178.318 -54.047 63.12 38.9702 -143.3059 164.3074 -17.9688 -80.1952 97.5286 38.9491 -143.3258 164.2843 -17.9906 -80.2179 97.5073 0.4946 -179.4666 -179.7449 0.2939 0.4942 -179.468 -179.7444 0.2934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9109 LenP2D= 29423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.16D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00354 0.00499 0.00694 0.00728 0.00789 0.00843 0.01206 0.01319 0.01447 0.01564 0.01645 0.01778 0.01888 0.01947 0.01974 0.02026 0.02036 0.02129 0.02524 0.04018 0.04441 0.04756 0.04968 0.05052 0.05298 0.05303 0.05586 0.05943 0.06060 0.06096 0.06435 0.06463 0.07512 0.08649 0.08713 0.08840 0.08856 0.08933 0.09454 0.09607 0.09663 0.12563 0.13082 0.13190 0.13580 0.14261 0.15668 0.15883 0.15965 0.15999 0.16000 0.16022 0.16306 0.18456 0.20193 0.21924 0.22192 0.22198 0.22962 0.24005 0.24048 0.24963 0.26732 0.27192 0.28194 0.29096 0.29869 0.30982 0.31686 0.31852 0.31898 0.32006 0.32091 0.32258 0.32276 0.32332 0.32346 0.32362 0.32388 0.32390 0.32469 0.32472 0.32546 0.32995 0.35029 0.36514 0.36726 0.37058 0.37845 0.38844 0.40128 0.42244 0.42667 0.45191 0.45308 0.45916 0.46796 0.46884 0.49045 0.51567 0.52733 RFO step: Lambda=-2.80399635D-08. 1 2 0.00123298 0.00000054 0.00000026 0.00000004 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 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 2.80617 2.81248 2.81058 2.80617 2.81246 2.81058 2.62696 2.64360 1.92962 2.62696 2.64359 1.92962 2.55236 2.65971 2.55236 2.65972 2.90516 2.08986 2.11319 2.90022 2.11324 2.08798 2.08986 2.11319 2.11324 2.08798 2.84350 2.10558 2.09445 2.84351 2.10558 2.09445 2.64273 2.05284 2.64273 2.05284 2.05499 2.05499 1.92622 1.97463 1.96169 1.92621 1.97467 1.96169 1.88449 2.14516 2.25226 1.88450 2.14515 2.25226 1.83852 1.83852 1.92287 1.89854 1.94728 1.90962 1.89802 1.88692 1.92522 1.93585 1.89945 1.90538 1.91721 1.88019 1.92287 1.89853 1.94728 1.90963 1.89802 1.88692 1.92520 1.93585 1.89946 1.90539 1.91720 1.88019 1.92858 1.98162 1.87898 1.88980 1.91809 1.86540 1.92856 1.98163 1.87899 1.88979 1.91810 1.86540 1.93693 2.11765 2.22741 1.93693 2.11764 2.22742 1.83508 2.14303 2.30503 1.83508 2.14303 2.30503 1.92973 2.11382 2.23961 1.92973 2.11382 2.23960 -1.01410 -3.10726 1.09589 3.05406 0.96091 -1.11913 1.00987 -1.10340 3.11434 -3.05111 1.11880 -0.94665 -2.78449 1.37156 -0.68970 1.30253 -0.82461 -2.88587 -1.01415 -3.10731 1.09585 3.05399 0.96083 -1.11920 1.00991 -1.10337 3.11436 -3.05103 1.11887 -0.94658 -2.78451 1.37156 -0.68972 1.30248 -0.82463 -2.88591 0.00401 3.09670 3.09577 -0.09472 -0.00696 3.12527 -3.09468 0.03755 0.00402 3.09674 3.09576 -0.09470 -0.00696 3.12527 -3.09466 0.03757 0.00073 -3.08813 -0.00529 -3.13944 0.00072 -3.08817 -0.00528 -3.13943 1.01633 3.10276 -1.12291 3.10276 -1.09399 0.96352 -1.12291 0.96352 3.02103 -1.00512 1.12623 -3.09890 1.12623 -3.02561 -0.96755 -3.09891 -0.96756 1.09050 0.56691 -2.63234 2.74726 -0.45198 -1.50423 1.57971 0.56696 -2.63225 2.74730 -0.45191 -1.50418 1.57979 0.00762 3.14109 -3.12336 0.01011 0.00762 3.14109 -3.12336 0.01010 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00006 -0.00003 -0.00004 -0.00006 -0.00003 0.00005 0.00000 -0.00002 0.00005 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00000 0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00006 0.00008 0.00003 0.00006 0.00008 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00006 -0.00002 -0.00001 -0.00003 0.00000 0.00005 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00002 0.00006 -0.00002 -0.00001 -0.00003 0.00000 0.00005 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00005 0.00003 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0.00007 -0.00005 -0.00005 0.00007 0.00006 -0.00005 -0.00005 0.00006 0.00003 0.00003 0.00006 0.00003 0.00003 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00001 0.00005 0.00003 0.00005 0.00003 -0.00002 0.00001 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00002 -0.00004 -0.00002 0.00002 -0.00001 -0.00005 0.00007 -0.00001 -0.00005 0.00006 0.00003 0.00003 0.00005 0.00004 -0.00004 0.00000 -0.00002 -0.00004 -0.00005 0.00001 0.00002 0.00003 0.00000 0.00000 0.00005 0.00004 -0.00004 0.00000 -0.00002 -0.00004 -0.00005 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00005 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00009 0.00006 0.00003 -0.00009 0.00006 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00009 0.00003 0.00007 0.00010 0.00005 0.00009 0.00013 0.00012 0.00011 0.00010 0.00009 0.00008 -0.00017 -0.00016 -0.00021 -0.00013 -0.00011 -0.00016 0.00009 0.00003 0.00007 0.00010 0.00004 0.00009 0.00014 0.00013 0.00011 0.00010 0.00009 0.00008 -0.00018 -0.00016 -0.00021 -0.00013 -0.00012 -0.00017 0.00005 -0.00003 0.00018 0.00010 -0.00004 -0.00019 -0.00018 -0.00032 0.00005 -0.00003 0.00017 0.00010 -0.00004 -0.00019 -0.00017 -0.00032 -0.00004 0.00005 0.00001 -0.00001 -0.00003 0.00005 0.00001 -0.00001 -0.00018 -0.00010 -0.00016 -0.00010 -0.00002 -0.00008 -0.00016 -0.00008 -0.00013 -0.00028 -0.00028 -0.00026 -0.00028 -0.00028 -0.00027 -0.00026 -0.00027 -0.00025 0.00011 0.00002 0.00009 -0.00001 0.00014 0.00005 0.00012 0.00003 0.00010 0.00000 0.00015 0.00006 0.00002 0.00004 0.00019 0.00021 0.00002 0.00004 0.00019 0.00021 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00006 -0.00003 0.00000 0.00006 -0.00003 0.00005 0.00002 0.00005 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 0.00002 0.00006 0.00005 0.00002 0.00006 0.00005 -0.00002 -0.00004 0.00005 -0.00002 -0.00004 0.00005 0.00003 0.00003 0.00004 0.00006 0.00002 -0.00002 -0.00003 -0.00006 -0.00005 0.00005 0.00001 0.00003 -0.00002 -0.00003 0.00004 0.00006 0.00002 -0.00002 -0.00003 -0.00006 -0.00005 0.00005 0.00001 0.00003 -0.00002 -0.00003 -0.00003 0.00004 0.00003 -0.00003 -0.00002 0.00002 -0.00003 0.00004 0.00003 -0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00004 -0.00009 0.00005 0.00004 -0.00009 0.00005 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00010 0.00006 0.00009 -0.00003 -0.00007 -0.00004 0.00009 0.00005 0.00005 0.00023 0.00019 0.00018 -0.00077 -0.00073 -0.00079 -0.00088 -0.00085 -0.00091 0.00010 0.00006 0.00009 -0.00004 -0.00007 -0.00004 0.00010 0.00005 0.00005 0.00023 0.00019 0.00018 -0.00076 -0.00072 -0.00078 -0.00088 -0.00084 -0.00090 0.00025 0.00016 -0.00005 -0.00015 -0.00020 -0.00025 0.00013 0.00009 0.00024 0.00015 -0.00006 -0.00015 -0.00020 -0.00024 0.00014 0.00009 -0.00019 -0.00009 0.00006 0.00004 -0.00018 -0.00008 0.00005 0.00004 -0.00022 -0.00014 -0.00024 -0.00014 -0.00006 -0.00016 -0.00024 -0.00016 -0.00027 -0.00018 -0.00013 -0.00016 -0.00013 -0.00007 -0.00010 -0.00016 -0.00010 -0.00013 0.00032 0.00021 0.00033 0.00022 0.00032 0.00021 0.00033 0.00022 0.00033 0.00022 0.00033 0.00022 0.00009 0.00011 0.00014 0.00016 0.00009 0.00011 0.00014 0.00016 2.80619 2.81245 2.81058 2.80619 2.81244 2.81058 2.62696 2.64366 1.92959 2.62696 2.64366 1.92959 2.55241 2.65973 2.55241 2.65974 2.90518 2.08988 2.11319 2.90021 2.11324 2.08800 2.08989 2.11319 2.11324 2.08800 2.84352 2.10557 2.09447 2.84353 2.10557 2.09447 2.64270 2.05280 2.64270 2.05280 2.05497 2.05497 1.92624 1.97469 1.96174 1.92623 1.97472 1.96174 1.88447 2.14511 2.25230 1.88448 2.14511 2.25231 1.83855 1.83855 1.92291 1.89859 1.94730 1.90961 1.89799 1.88686 1.92517 1.93591 1.89947 1.90540 1.91719 1.88016 1.92290 1.89859 1.94730 1.90962 1.89799 1.88686 1.92516 1.93591 1.89947 1.90542 1.91718 1.88016 1.92856 1.98166 1.87900 1.88977 1.91807 1.86542 1.92853 1.98167 1.87901 1.88976 1.91808 1.86542 1.93691 2.11764 2.22742 1.93691 2.11763 2.22744 1.83512 2.14294 2.30508 1.83512 2.14294 2.30508 1.92969 2.11382 2.23964 1.92969 2.11383 2.23964 -1.01401 -3.10719 1.09599 3.05403 0.96084 -1.11917 1.00997 -1.10335 3.11438 -3.05088 1.11899 -0.94647 -2.78526 1.37083 -0.69049 1.30164 -0.82545 -2.88678 -1.01405 -3.10725 1.09594 3.05395 0.96076 -1.11924 1.01001 -1.10332 3.11441 -3.05080 1.11906 -0.94640 -2.78527 1.37083 -0.69051 1.30161 -0.82547 -2.88681 0.00426 3.09686 3.09572 -0.09487 -0.00716 3.12503 -3.09455 0.03764 0.00426 3.09689 3.09570 -0.09485 -0.00716 3.12503 -3.09453 0.03766 0.00054 -3.08821 -0.00523 -3.13940 0.00054 -3.08825 -0.00523 -3.13939 1.01611 3.10262 -1.12315 3.10263 -1.09405 0.96336 -1.12315 0.96336 3.02076 -1.00531 1.12610 -3.09906 1.12610 -3.02568 -0.96765 -3.09906 -0.96766 1.09037 0.56723 -2.63213 2.74759 -0.45177 -1.50390 1.57992 0.56728 -2.63203 2.74764 -0.45168 -1.50386 1.58001 0.00771 3.14120 -3.12322 0.01027 0.00771 3.14120 -3.12322 0.01026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.005002 0.001233 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.128808e-08 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 15 15 16 16 17 18 7 8 11 9 10 12 13 15 31 14 16 32 13 17 14 18 9 19 20 10 21 22 23 24 25 26 13 27 28 14 29 30 17 33 18 34 35 36 1.485 1.4883 1.4873 1.485 1.4883 1.4873 1.3901 1.3989 1.0211 1.3901 1.3989 1.0211 1.3507 1.4075 1.3507 1.4075 1.5373 1.1059 1.1183 1.5347 1.1183 1.1049 1.1059 1.1183 1.1183 1.1049 1.5047 1.1142 1.1083 1.5047 1.1142 1.1083 1.3985 1.0863 1.3985 1.0863 1.0875 1.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 9 9 10 13 13 15 14 14 16 13 14 1 1 1 9 9 19 1 1 1 10 10 21 2 2 2 7 7 23 2 2 2 8 8 25 1 1 1 13 13 27 2 2 2 14 14 29 3 3 5 4 4 6 3 3 17 4 4 18 5 5 15 6 6 16 1 1 1 2 2 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 11 11 10 12 12 15 31 31 16 32 32 17 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 5 11 11 6 12 12 17 33 33 18 34 34 15 35 35 16 36 36 110.3642 113.1382 112.3963 110.3638 113.14 112.3965 107.9736 122.9084 129.0448 107.9737 122.9081 129.0449 105.3394 105.3394 110.1726 108.7783 111.5708 109.4134 108.7485 108.1128 110.3068 110.9162 108.8306 109.1699 109.8479 107.7268 110.1721 108.778 111.571 109.414 108.7487 108.1127 110.306 110.9163 108.8309 109.1708 109.8474 107.7268 110.4997 113.5386 107.6575 108.2775 109.8982 106.8796 110.4982 113.5391 107.6581 108.2772 109.8988 106.8797 110.9777 121.3323 127.6209 110.9777 121.3317 127.6218 105.1422 122.7867 132.0683 105.1422 122.7867 132.0684 110.5653 121.1131 128.3199 110.5653 121.1132 128.3199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 15 15 31 31 13 13 31 31 16 16 32 32 14 14 32 32 17 17 13 13 18 18 14 14 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 27 27 28 28 2 2 29 29 30 30 3 3 33 33 4 4 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 13 17 17 14 14 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 9 19 20 9 19 20 10 21 22 10 21 22 13 27 28 13 27 28 7 23 24 7 23 24 8 25 26 8 25 26 14 29 30 14 29 30 5 11 5 11 17 33 17 33 6 12 6 12 18 34 18 34 3 11 15 35 4 12 16 36 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 3 5 3 5 3 5 4 6 4 6 4 6 5 35 5 35 6 36 6 -58.1038 -178.0326 62.79 174.9848 55.056 -64.1214 57.8615 -63.2203 178.4383 -174.8157 64.1026 -54.2389 -159.5397 78.5847 -39.5172 74.6292 -47.2464 -165.3483 -58.1064 -178.0355 62.7874 174.9808 55.0517 -64.1254 57.8639 -63.2184 178.4398 -174.811 64.1067 -54.2351 -159.5409 78.5845 -39.5182 74.6268 -47.2477 -165.3504 0.2298 177.428 177.3748 -5.4271 -0.3986 179.0649 -177.3122 2.1513 0.2303 177.4303 177.374 -5.426 -0.3989 179.0647 -177.311 2.1525 0.0418 -176.9365 -0.303 -179.8765 0.0413 -176.939 -0.3027 -179.876 58.2314 177.775 -64.3382 177.7753 -62.6811 55.2057 -64.3382 55.2054 173.0922 -57.5893 64.5282 -177.5539 64.5281 -173.3544 -55.4366 -177.5543 -55.4368 62.481 32.4815 -150.8219 157.4067 -25.8967 -86.1858 90.5108 32.4843 -150.817 157.4089 -25.8924 -86.1832 90.5155 0.4369 179.9714 -178.9555 0.579 0.4369 179.9712 -178.9556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1685999999999 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3.437174 2.929388 5.101861 3.539493 6.053350 3.394099 1.104913 3.876213 2.174331 2.668258 4.636578 2.709526 5.098293 3.845927 6.096945 4.125222 6.594579 4.220376 3.752189 1.795495 0.000000 3.431948 2.117879 5.992347 4.303053 7.110386 5.149785 2.171794 3.875919 1.105906 3.395197 4.641117 2.684933 5.836108 3.933121 7.381324 5.672134 7.947062 6.063751 2.518251 2.464959 4.116813 4.916705 0.000000 2.754701 2.162549 4.715847 4.928959 6.273164 5.314985 2.172334 3.313033 1.118252 2.743814 4.105068 2.804237 4.930479 4.247184 6.051966 6.262946 6.847746 6.426589 2.464954 3.091816 4.020207 4.113605 1.800681 0.000000 2.764921 2.157287 4.039723 4.262958 5.567878 4.431504 3.317021 2.175573 2.738462 1.118277 4.109657 2.783992 4.414809 3.607735 5.119792 5.343311 5.921021 5.401228 4.116798 4.020218 3.097885 2.476979 3.747812 2.565977 0.000000 3.437186 2.120708 5.101987 2.929343 6.053492 3.539339 3.876221 2.174324 3.394093 1.104912 4.636581 2.668230 5.098379 2.709445 6.097156 3.845811 6.594792 4.125053 4.916706 4.113632 2.476957 2.526532 4.220371 3.752160 1.795495 0.000000 2.185677 4.621032 3.389706 6.441856 2.720771 7.977048 2.947060 2.697261 4.338268 4.170333 1.114224 6.105133 2.134781 6.752429 4.371364 7.592320 4.036558 8.428344 3.296360 2.840644 2.551294 2.896861 5.059619 4.840260 4.691899 4.813958 0.000000 2.107241 4.811312 3.019339 7.176670 3.094384 8.462302 2.559022 3.396399 4.002953 4.583619 1.108333 6.228955 2.151233 7.213415 4.160861 8.467510 4.158966 9.152195 2.292794 2.904820 3.687582 3.722336 4.647535 4.217945 4.808773 5.500204 1.785232 0.000000 4.621116 2.185683 6.442157 3.389707 7.977272 2.720772 4.338312 4.170358 2.947096 2.697276 6.105215 1.114224 6.752625 2.134782 7.592702 4.371365 8.428673 4.036559 5.059668 4.840268 4.691875 4.814001 3.296347 2.840727 2.551355 2.896835 6.596832 6.582391 0.000000 4.811356 2.107248 7.176881 3.019323 8.462404 3.094434 4.002977 4.583614 2.559077 3.396402 6.228963 1.108333 7.213516 2.151243 8.467775 4.160873 9.152392 4.159010 4.647571 4.217915 4.808719 5.500211 2.292815 2.904937 3.687619 3.722313 6.582311 6.528676 1.785233 0.000000 2.576099 4.749284 1.021111 7.263498 3.222208 7.781460 3.770707 3.232296 4.321530 3.865463 2.762519 5.824426 2.125445 6.845306 2.190739 8.431037 3.222704 8.691368 3.884218 4.674466 4.222541 2.929536 5.335658 3.893172 3.361364 4.691273 3.764111 3.175678 5.643677 6.437286 0.000000 4.749156 2.576071 7.263460 1.021111 7.781324 3.222206 4.321411 3.865347 3.770659 3.232272 5.824203 2.762502 6.845166 2.125442 8.431055 2.190738 8.691326 3.222703 5.335541 3.893020 3.361187 4.691177 3.884186 4.674441 4.222542 2.929558 5.643361 6.437035 3.764107 3.175631 6.899585 0.000000 4.977547 7.168349 2.186995 9.397565 3.373430 9.783854 6.312025 5.301211 6.925538 6.023171 4.661082 8.168843 3.291674 9.013042 1.086315 10.404309 2.274107 10.605502 6.395753 7.099167 6.160925 4.541355 7.960613 6.475815 5.455666 6.569866 5.406299 5.090041 7.864478 8.901169 2.633351 9.089058 0.000000 7.168151 4.977500 9.397427 2.186993 9.783576 3.373431 6.925395 6.022944 6.311986 5.301106 8.168517 4.661080 9.012781 3.291674 10.404226 1.086315 10.605335 2.274107 7.960484 6.475637 5.455350 6.569626 6.395761 7.099156 6.160870 4.541252 7.864027 8.900836 5.406299 5.090046 9.088976 2.633352 10.993233 0.000000 5.620829 8.200305 3.286372 10.111037 2.178360 11.008088 6.989912 5.856014 8.028677 7.065225 4.657118 9.456181 3.225243 10.104626 2.241472 11.058403 1.087452 11.562713 7.109132 7.421325 6.293745 5.032848 9.018089 7.932255 6.913496 7.497793 4.888699 5.114326 9.443175 10.199679 4.267948 9.602667 2.801001 11.405605 0.000000 8.200165 5.620784 10.111019 3.286371 11.007941 2.178362 8.028592 7.065005 6.989913 5.855879 9.455954 4.657130 10.104479 3.225244 11.058463 2.241472 11.562691 1.087452 9.018033 7.932132 6.913189 7.497546 7.109177 7.421367 6.293672 5.032654 9.442821 10.199471 4.888700 5.114383 9.602693 4.267948 11.405761 2.801002 12.396078 0.000000 1.0668373 0.1597615 0.1532181 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= 208 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9113 LenP2D= 29527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.19D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 208 208 208 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -795.272913300919 -795.301067334546 -0.028154033627 -795.441577230779 -0.140509896233 -795.450662626337 -0.009085395558 -795.492768265495 -0.042105639159 -795.494263542704 -0.001495277209 -795.494316048402 -0.000052505698 -795.494334007930 -0.000017959528 -795.494007707627 0.000326300304 -795.494008045416 -0.000000337789 -795.494008188907 -0.000000143491 -795.494008322245 -0.000000133338 -795.494008342203 -0.000000019958 -795.494008343565 -0.000000001362 -795.494008343779 -0.000000000214 -795.494008343798 -0.000000000020 -795.494008343784 0.000000000014 -795.494008344 17 7.916634807434e+02 -4.400204978613e+03 1.538497851263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.86458951e-04 -9.68306433e-01 -2.39478173e-04 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 7 7 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 1 1 1 1 -0.001232838 -0.005676624 -0.014863895 0.001235445 -0.005687287 0.014860133 0.011525399 0.009658355 -0.021204479 -0.011540805 0.009627388 0.021211493 -0.007833595 -0.007104034 -0.001713014 0.007837776 -0.007099365 0.001708055 0.002105506 -0.000530949 0.011901799 0.003950644 0.002959779 0.011404765 -0.002097803 -0.000518014 -0.011905143 -0.003958028 0.002962512 -0.011401675 -0.000286013 -0.005224694 0.005403033 0.000289772 -0.005220118 -0.005412256 0.009043969 0.010421370 0.001105338 -0.009049723 0.010420519 -0.001098253 -0.000906163 -0.002397384 -0.006871200 0.000906205 -0.002401314 0.006868173 -0.005526677 -0.005840506 0.007028813 0.005535895 -0.005831328 -0.007031707 -0.000748824 0.002724633 -0.000195355 -0.001153089 0.002487379 -0.002261180 -0.000676158 -0.003219774 -0.002449691 -0.001897861 -0.003660196 -0.000388431 0.000744553 0.002722423 0.000198711 0.001152092 0.002483884 0.002265022 0.000677226 -0.003222327 0.002446347 0.001901017 -0.003659659 0.000385141 0.000193201 0.001638245 0.003004193 -0.005527809 0.002323171 0.001145637 -0.000195395 0.001636710 -0.002999551 0.005528044 0.002329856 -0.001144079 -0.009335669 -0.007173045 0.007485539 0.009344659 -0.007160432 -0.007489165 0.001855866 0.002811471 0.010952738 -0.001854653 0.002819130 -0.010949778 0.005861339 0.005802795 -0.001620025 -0.005867504 0.005797430 0.001623945 0.021211493 0.006472739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -795.499013340825 -795.499033617815 -0.000020276991 -795.499033560236 0.000000057579 -795.499033712187 -0.000000151951 -795.499033737276 -0.000000025088 -795.499033739755 -0.000000002479 -795.499033739828 -0.000000000073 -795.499033739832 -0.000000000004 -795.499033740 8 7.917190220430e+02 -4.407359798823e+03 1.541870256078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 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 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 -14.048444 -14.048444 -14.010047 -14.010043 -13.980074 -13.980073 -9.954345 -9.954341 -9.939640 -9.939639 -9.934533 -9.934442 -9.930836 -9.930835 -9.929955 -9.929864 -9.911139 -9.911139 -0.930673 -0.930510 -0.874691 -0.838869 -0.792398 -0.792333 -0.716204 -0.704526 -0.692907 -0.653243 -0.620954 -0.593949 -0.579984 -0.549863 -0.547111 -0.531985 -0.531892 -0.505253 -0.487393 -0.478643 -0.458458 -0.435249 -0.429911 -0.419506 -0.410493 -0.401734 -0.396559 -0.387518 -0.387403 -0.381461 -0.374047 -0.373664 -0.361899 -0.356111 -0.352735 -0.343079 -0.330294 -0.321553 -0.307095 -0.306736 -0.244535 -0.244474 -0.210408 -0.210307 -0.199907 -0.199201 -0.188792 -0.187645 -0.015988 -0.012804 0.019556 0.021223 0.054791 0.058453 0.070314 0.077258 0.083204 0.100025 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1.91863 -0.78046 -0.47990 0.66272 -0.26237 -0.35337 -2.03489 2.13146 -0.68964 -0.65558 0.49713 -0.15604 -0.89780 -0.76275 0.80770 0.73675 0.21490 -0.01451 -0.00847 -0.04151 -0.03028 0.00991 -0.00789 -0.01066 0.01386 0.01496 0.00446 0.00533 -0.00094 -0.00499 0.00450 -0.00200 -0.01016 -0.05116 0.05167 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15942 0.83088 0.83112 0.75325 0.91402 0.90481 1.18530 0.09361 0.04035 0.40257 1.15942 0.83088 0.83112 0.75324 0.91401 0.90481 1.18531 0.09362 0.04035 0.40257 1.15920 0.83109 0.83878 0.71056 1.04336 1.06918 0.99822 0.25780 0.32157 0.14339 1.15920 0.83109 0.83878 0.71056 1.04331 1.06921 0.99825 0.25763 0.32165 0.14348 1.15984 0.83028 0.89095 0.76182 0.89759 0.88035 1.12223 0.08742 0.15558 0.30181 1.15984 0.83028 0.89095 0.76181 0.89761 0.88033 1.12223 0.08724 0.15570 0.30187 1.17433 0.81416 0.73166 0.63183 0.87688 0.84003 0.91617 0.09698 0.11085 0.17213 1.17432 0.81415 0.73076 0.63748 0.87721 0.84535 0.91427 0.07831 0.12103 0.17998 1.17433 0.81416 0.73166 0.63183 0.87680 0.84008 0.91621 0.09690 0.11091 0.17215 1.17432 0.81415 0.73076 0.63748 0.87731 0.84531 0.91423 0.07840 0.12098 0.17994 1.17429 0.81417 0.73145 0.65195 0.81134 0.93615 0.90807 0.04697 0.15683 0.17449 1.17429 0.81417 0.73145 0.65195 0.81130 0.93613 0.90812 0.04691 0.15683 0.17456 1.17438 0.81413 0.77083 0.31583 0.88979 0.87166 0.79242 0.05757 0.11508 0.04312 1.17438 0.81413 0.77083 0.31583 0.88983 0.87163 0.79241 0.05742 0.11514 0.04321 1.17436 0.81429 0.75798 0.42950 0.80916 0.82569 0.96336 0.11246 0.16981 0.16458 1.17436 0.81429 0.75799 0.42950 0.80913 0.82574 0.96334 0.11233 0.16996 0.16457 1.17439 0.81425 0.76296 0.47489 0.89388 0.85971 0.84319 0.19917 0.21948 0.08289 1.17439 0.81425 0.76296 0.47490 0.89394 0.85961 0.84323 0.19913 0.21946 0.08295 0.51512 0.27376 0.51021 0.30028 0.50999 0.29938 0.51411 0.25042 0.51512 0.27377 0.51021 0.30028 0.50999 0.29938 0.51411 0.25041 0.50813 0.26639 0.51141 0.26317 0.50812 0.26639 0.51141 0.26317 0.48370 0.19477 0.48370 0.19477 0.51106 0.22988 0.51106 0.22988 0.51426 0.23321 0.51426 0.23321 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 N N 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 H H H H -0.115318 -0.115320 -0.373153 -0.373149 -0.087877 -0.087874 -0.365030 -0.372861 -0.365029 -0.372869 -0.405694 -0.405699 0.155193 0.155186 -0.221205 -0.221202 -0.324818 -0.324818 0.211118 0.189509 0.190633 0.235474 0.211115 0.189510 0.190636 0.235479 0.225486 0.225419 0.225487 0.225419 0.321533 0.321531 0.259066 0.259066 0.252528 0.252528 0.00000 3.19379373e-04 -9.23723633e-01 -3.07408744e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0008 -2.3479 -0.0008 2.3479 -135.0821 -103.6641 -104.8961 -0.0189 25.1567 0.0081 -20.5346 10.8833 9.6513 -0.0189 25.1567 0.0081 0.0761 -102.6227 -0.0308 -0.0045 -22.0652 -0.0316 0.0469 -30.8471 0.0081 37.7451 -8583.3928 -1004.3505 -553.6260 -1.5625 558.8672 -0.9959 -0.0305 163.9688 -0.0334 -1370.0573 -1481.1784 -269.0105 0.1866 34.3545 -0.4093 0 -795.4990337 7.2E-9 1.413E-5 -15.2669979,8.0914984,7.1754995,-0.0140533,18.7033702,0.0060337 C01 [X(C12H18N6)] 0.0003194 -0.9237236 -0.0003074 @ -0.000000043 0.000010347 -0.000003468 -0.000000040 0.000010369 0.000003370 -0.000011877 -0.000042590 0.000026511 0.000012267 -0.000042340 -0.000026404 0.000023213 -0.000000456 -0.000011947 -0.000022532 0.000000242 0.000012072 -0.000007644 0.000007086 0.000003015 -0.000004131 -0.000013949 -0.000004968 0.000007553 0.000007177 -0.000003159 0.000004229 -0.000014032 0.000005146 -0.000011906 0.000003665 -0.000010917 0.000011911 0.000003450 0.000010955 -0.000039243 0.000012511 0.000006086 0.000038608 0.000011466 -0.000006079 0.000037436 0.000032697 -0.000014786 -0.000037677 0.000032536 0.000014809 0.000010843 0.000015980 0.000013850 -0.000011067 0.000015545 -0.000013766 -0.000000768 -0.000011209 -0.000003742 -0.000001663 -0.000008067 0.000000947 0.000000796 0.000004650 -0.000000266 0.000004911 0.000007902 0.000000157 0.000000864 -0.000011273 0.000003584 0.000001674 -0.000008152 -0.000001057 -0.000000855 0.000004590 0.000000246 -0.000004868 0.000007883 -0.000000045 0.000002619 -0.000004462 0.000004213 0.000010743 -0.000005179 -0.000000438 -0.000002686 -0.000004622 -0.000004211 -0.000010535 -0.000005458 0.000000187 0.000008232 0.000004042 -0.000022783 -0.000008205 0.000004234 0.000022688 -0.000016547 -0.000003372 -0.000015358 0.000016485 -0.000003458 0.000015433 -0.000006794 -0.000008745 -0.000003512 0.000006695 -0.000009009 0.000003636 228.1685999999999 AuxInfo=1/0/N:15,17,16,18,7,8,9,10,11,12,13,14,3,5,4,6,1,2/E:(1,3)(2,4)(5,6,7,8)(9,10)(11,12)(13,15)(14,16)(17,18)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.2,16.2/rA:36NNNNN2N2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s7;s2s8;s1;s2;s3s5s11;s4s6s12;s3;s4;s5s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000272245 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1685999999999 0 1 AuxInfo=1/0/N:15,17,16,18,7,8,9,10,11,12,13,14,3,5,4,6,1,2/E:(1,3)(2,4)(5,6,7,8)(9,10)(11,12)(13,15)(14,16)(17,18)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.2,16.2/rA:36NNNNN2N2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s7;s2s8;s1;s2;s3s5s11;s4s6s12;s3;s4;s5s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29308.inp" -scrdir="/scratch/" chk=000272245-Freq.chk nprocshared=4 mem=3GB #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 000272245 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 14 14 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 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 (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| 0.000043 0.000014 0.005088 0.001633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.050923e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1278.2714974365 216 504 216 66 66 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 36 36 36 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 0 228.1685999999999 AuxInfo=1/0/N:15,17,16,18,7,8,9,10,11,12,13,14,3,5,4,6,1,2/E:(1,3)(2,4)(5,6,7,8)(9,10)(11,12)(13,15)(14,16)(17,18)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.2,16.2/rA:36NNNNN2N2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s7;s2s8;s1;s2;s3s5s11;s4s6s12;s3;s4;s5s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.898491 0.000000 2.848470 5.340923 0.000000 5.340812 2.848442 7.703196 0.000000 3.716257 6.437286 2.258558 8.401866 0.000000 6.437225 3.716228 8.401970 2.258557 9.546102 0.000000 1.484959 2.478508 4.183029 4.981772 4.996767 6.188170 0.000000 1.488298 2.481075 3.427891 4.370448 4.110083 5.497547 2.440957 0.000000 2.478514 1.484961 4.981864 4.183007 6.188208 4.996785 1.537343 2.884026 0.000000 2.481095 1.488289 4.370584 3.427838 5.497686 4.109990 2.884033 1.534729 2.440946 0.000000 1.487294 4.310993 2.524293 6.527693 2.563139 7.810459 2.480496 2.472617 3.826554 3.821072 0.000000 4.311022 1.487295 6.527892 2.524287 7.810574 2.563150 3.826564 3.821056 2.480525 2.472613 5.761246 0.000000 2.458394 5.244829 1.390127 7.438257 1.350654 8.497153 3.769064 3.084635 4.896894 4.393065 1.504719 6.606269 0.000000 5.244785 2.458374 7.438366 1.390127 8.497168 1.350653 4.896856 4.392969 3.769074 3.084584 6.606170 1.504721 7.416124 0.000000 4.198531 6.618979 1.398932 8.833681 2.306402 9.451807 5.568119 4.577123 6.356475 5.512685 3.690784 7.754066 2.256024 8.577854 0.000000 6.618820 4.198488 8.833617 1.398930 9.451619 2.306403 6.356361 5.512482 5.568095 4.577021 7.753802 3.690783 8.577670 2.256025 9.875954 0.000000 4.568406 7.174593 2.221441 9.200261 1.407460 10.085982 5.940022 4.885823 6.956647 6.083225 3.670306 8.436277 2.193391 9.148063 1.398473 10.206873 0.000000 7.174467 4.568365 9.200262 2.221441 10.085863 1.407461 6.956566 6.083028 5.940021 4.885705 8.436068 3.670314 9.147940 2.193393 10.206950 1.398473 10.696989 0.000000 2.117880 3.431939 4.303054 5.992264 5.149748 7.110371 1.105906 3.395208 2.171786 3.875916 2.684933 4.641132 3.933106 5.836083 5.672119 7.381227 6.063715 7.947004 0.000000 2.162546 2.754690 4.928952 4.715719 5.314924 6.273087 1.118252 2.743844 2.172331 3.313053 2.804169 4.105043 4.247138 4.930405 6.262939 6.051815 6.426552 6.847628 1.800683 0.000000 2.157294 2.764887 4.262966 4.039513 4.431536 5.567668 2.738489 1.118277 3.317022 2.175562 2.783961 4.109595 3.607735 4.414649 5.343357 5.119504 5.401285 5.920741 3.747847 2.566030 0.000000 2.120711 3.437174 2.929388 5.101861 3.539493 6.053350 3.394098 1.104913 3.876212 2.174331 2.668258 4.636578 2.709526 5.098292 3.845927 6.096945 4.125222 6.594579 4.220375 3.752188 1.795495 0.000000 3.431949 2.117879 5.992347 4.303052 7.110387 5.149784 2.171795 3.875919 1.105907 3.395197 4.641117 2.684933 5.836108 3.933121 7.381325 5.672134 7.947062 6.063751 2.518252 2.464959 4.116812 4.916705 0.000000 2.754701 2.162549 4.715846 4.928959 6.273164 5.314985 2.172334 3.313033 1.118252 2.743813 4.105068 2.804238 4.930479 4.247184 6.051966 6.262946 6.847747 6.426590 2.464954 3.091817 4.020207 4.113605 1.800682 0.000000 2.764921 2.157287 4.039722 4.262958 5.567879 4.431504 3.317021 2.175573 2.738462 1.118277 4.109657 2.783993 4.414809 3.607735 5.119792 5.343311 5.921021 5.401229 4.116797 4.020218 3.097885 2.476979 3.747811 2.565977 0.000000 3.437187 2.120708 5.101986 2.929344 6.053492 3.539339 3.876221 2.174325 3.394093 1.104912 4.636580 2.668231 5.098379 2.709445 6.097155 3.845811 6.594791 4.125054 4.916706 4.113632 2.476957 2.526532 4.220371 3.752161 1.795495 0.000000 2.185677 4.621032 3.389705 6.441856 2.720772 7.977047 2.947059 2.697260 4.338267 4.170333 1.114224 6.105133 2.134782 6.752428 4.371364 7.592320 4.036558 8.428344 3.296360 2.840644 2.551294 2.896860 5.059619 4.840260 4.691898 4.813958 0.000000 2.107241 4.811313 3.019339 7.176671 3.094384 8.462302 2.559023 3.396399 4.002953 4.583620 1.108334 6.228956 2.151233 7.213415 4.160861 8.467510 4.158967 9.152195 2.292794 2.904821 3.687583 3.722336 4.647536 4.217945 4.808773 5.500204 1.785232 0.000000 4.621117 2.185684 6.442158 3.389707 7.977273 2.720772 4.338312 4.170358 2.947097 2.697277 6.105215 1.114224 6.752625 2.134782 7.592703 4.371365 8.428674 4.036559 5.059668 4.840269 4.691875 4.814001 3.296347 2.840727 2.551356 2.896836 6.596833 6.582392 0.000000 4.811356 2.107248 7.176881 3.019323 8.462404 3.094434 4.002977 4.583613 2.559077 3.396401 6.228962 1.108333 7.213516 2.151244 8.467774 4.160873 9.152392 4.159011 4.647571 4.217915 4.808718 5.500210 2.292814 2.904937 3.687618 3.722314 6.582310 6.528676 1.785233 0.000000 2.576098 4.749284 1.021111 7.263498 3.222208 7.781459 3.770707 3.232296 4.321529 3.865462 2.762519 5.824426 2.125444 6.845305 2.190739 8.431037 3.222704 8.691368 3.884217 4.674466 4.222540 2.929536 5.335658 3.893171 3.361364 4.691273 3.764111 3.175678 5.643677 6.437286 0.000000 4.749156 2.576071 7.263460 1.021111 7.781324 3.222206 4.321411 3.865347 3.770659 3.232272 5.824202 2.762503 6.845166 2.125442 8.431054 2.190739 8.691326 3.222704 5.335541 3.893020 3.361186 4.691177 3.884186 4.674441 4.222542 2.929559 5.643360 6.437035 3.764108 3.175631 6.899584 0.000000 4.977547 7.168349 2.186995 9.397565 3.373430 9.783853 6.312025 5.301211 6.925537 6.023171 4.661083 8.168843 3.291673 9.013041 1.086316 10.404309 2.274107 10.605503 6.395753 7.099167 6.160925 4.541356 7.960614 6.475815 5.455666 6.569866 5.406300 5.090041 7.864479 8.901169 2.633352 9.089058 0.000000 7.168151 4.977499 9.397427 2.186993 9.783576 3.373430 6.925395 6.022944 6.311986 5.301105 8.168516 4.661079 9.012781 3.291673 10.404225 1.086315 10.605334 2.274107 7.960484 6.475637 5.455350 6.569625 6.395761 7.099156 6.160869 4.541252 7.864026 8.900836 5.406299 5.090045 9.088975 2.633352 10.993233 0.000000 5.620828 8.200305 3.286372 10.111037 2.178359 11.008088 6.989911 5.856014 8.028676 7.065225 4.657119 9.456181 3.225242 10.104625 2.241471 11.058403 1.087452 11.562713 7.109131 7.421325 6.293745 5.032848 9.018089 7.932255 6.913495 7.497792 4.888699 5.114325 9.443175 10.199678 4.267948 9.602667 2.801001 11.405604 0.000000 8.200166 5.620784 10.111019 3.286371 11.007942 2.178362 8.028593 7.065005 6.989913 5.855879 9.455954 4.657130 10.104480 3.225244 11.058464 2.241472 11.562691 1.087452 9.018033 7.932132 6.913189 7.497546 7.109177 7.421367 6.293673 5.032654 9.442821 10.199471 4.888701 5.114383 9.602693 4.267948 11.405762 2.801001 12.396078 0.000000 C12H18N6 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 0 228.1685999999999 AuxInfo=1/0/N:15,17,16,18,7,8,9,10,11,12,13,14,3,5,4,6,1,2/E:(1,3)(2,4)(5,6,7,8)(9,10)(11,12)(13,15)(14,16)(17,18)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.2,16.2/rA:36NNNNN2N2CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s7;s2s8;s1;s2;s3s5s11;s4s6s12;s3;s4;s5s15;s6s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0668374 0.1597615 0.1532181 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= 10440 NPrTT= 53082 LenC2= 9113 LenP2D= 29527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.19D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -795.280316359641 -795.312195990560 -0.031879630919 -795.447488333577 -0.135292343018 -795.459564205473 -0.012075871896 -795.497327260863 -0.037763055390 -795.498894182112 -0.001566921249 -795.498939117511 -0.000044935398 -795.498955787049 -0.000016669538 -795.499032552296 -0.000076765247 -795.499032855727 -0.000000303431 -795.499033024830 -0.000000169102 -795.499033114605 -0.000000089775 -795.499033131534 -0.000000016929 -795.499033132380 -0.000000000845 -795.499033132436 -0.000000000057 -795.499033132435 0.000000000001 -795.499033132 16 7.917190277326e+02 -4.407359808262e+03 1.541870249960e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754458. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 2.38D+02 5.86D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 6.81D+01 1.29D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 3.10D-01 5.79D-02. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 9.35D-05 1.05D-03. 61 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 1.40D-08 9.85D-06. 5 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 1.35D-12 9.91D-08. 3 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 4.04D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 501 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.864 0.000 138.779 0.231 0.002 149.013 270.605 0.000 234.053 10.223 0.009 308.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2345.600S 2018-03-14T21:55:35.000+01:00 -14.04844 -14.04844 -14.01005 -14.01004 -13.98007 -13.98007 -9.95435 -9.95434 -9.93964 -9.93964 -9.93453 -9.93444 -9.93084 -9.93084 -9.92995 -9.92986 -9.91114 -9.91114 -0.93067 -0.93051 -0.87469 -0.83887 -0.79240 -0.79233 -0.71620 -0.70453 -0.69291 -0.65324 -0.62095 -0.59395 -0.57998 -0.54986 -0.54711 -0.53198 -0.53189 -0.50525 -0.48739 -0.47864 -0.45846 -0.43525 -0.42991 -0.41951 -0.41049 -0.40173 -0.39656 -0.38752 -0.38740 -0.38146 -0.37405 -0.37366 -0.36190 -0.35611 -0.35273 -0.34308 -0.33029 -0.32155 -0.30710 -0.30674 -0.24454 -0.24447 -0.21041 -0.21031 -0.19991 -0.19920 -0.18879 -0.18765 -0.01599 -0.01280 0.01956 0.02122 0.05479 0.05845 0.07031 0.07726 0.08320 0.10002 0.10205 0.10952 0.11081 0.11825 0.11933 0.12979 0.12993 0.13321 0.13880 0.14790 0.14928 0.15886 0.16078 0.16289 0.16780 0.17067 0.17435 0.18570 0.18663 0.19113 0.19567 0.20192 0.20523 0.21162 0.22146 0.22438 0.22823 0.24714 0.26769 0.28559 0.29045 0.29162 0.29417 0.30422 0.30598 0.31672 0.32521 0.32807 0.33896 0.33924 0.34735 0.35291 0.35720 0.36391 0.36612 0.36841 0.37096 0.37405 0.37418 0.38904 0.39488 0.40349 0.41058 0.41595 0.42987 0.44203 0.44638 0.46408 0.46616 0.47741 0.49157 0.49195 0.50836 0.51472 0.56443 0.56484 0.56826 0.57510 0.59764 0.60008 0.61725 0.62356 0.64155 0.64929 0.68152 0.68690 0.74037 0.75497 0.75542 0.79418 0.80523 0.81040 0.83486 0.83546 0.84638 0.84661 0.86080 0.86674 0.88625 0.88755 0.89204 0.91809 0.92542 0.95287 0.96956 0.99025 1.02284 1.02289 1.03344 1.06334 1.07060 1.10421 1.11302 1.13300 1.13509 1.14109 1.14889 1.16359 1.17070 1.21566 1.23304 1.31036 1.31061 1.32482 1.33204 1.34429 1.38156 1.46936 1.50990 1.52470 1.55075 1.58911 22.42435 22.42807 22.44452 22.48093 22.52966 22.56648 22.59457 22.62865 22.62894 22.64110 22.65762 22.66800 31.44229 31.44258 31.51688 31.52286 31.56354 31.56599 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 N N 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 H H H H -0.115317 -0.115321 -0.373151 -0.373148 -0.087876 -0.087874 -0.365028 -0.372862 -0.365030 -0.372866 -0.405694 -0.405699 0.155190 0.155185 -0.221205 -0.221203 -0.324818 -0.324818 0.211117 0.189508 0.190632 0.235474 0.211115 0.189509 0.190635 0.235478 0.225487 0.225419 0.225488 0.225419 0.321533 0.321532 0.259066 0.259067 0.252528 0.252528 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 N N N N N N C C C C C C C C C C C C -0.115317 -0.115321 -0.051618 -0.051616 -0.087876 -0.087874 0.035597 0.053245 0.035594 0.053247 0.045212 0.045208 0.155190 0.155185 0.037861 0.037863 -0.072290 -0.072290 0.00000 -3.35154618e-05 9.23727098e-01 -2.28471046e-05 1.95864236e+02 -2.69769224e-04 1.38779416e+02 2.30756382e-01 2.32146931e-03 1.49013487e+02 -12.5461 -7.3957 -0.0007 -0.0007 -0.0005 7.5885 29.1939 30.2327 59.6764 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1459 30.2302 59.6684 60.2429 64.1621 91.2591 133.1068 203.5864 218.7458 235.7864 256.1974 277.9021 312.0468 322.2552 347.6156 381.9983 408.2976 480.8983 514.4791 615.8861 625.0179 627.3536 669.2844 673.7226 720.8937 730.4168 736.9137 737.0006 742.1673 742.6783 762.5812 791.6444 847.4370 847.6037 847.9803 903.4852 904.8851 917.4529 954.8171 954.9408 977.6150 1001.5325 1009.9206 1019.7434 1057.8532 1068.1603 1069.5769 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