Gaussian 09 GINC-KIMIK2021 CBGUSER 000200822 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.14449999999994 0 1 AuxInfo=1/0/N:12,11,8,14,10,13,7,9,6,5,15,3,4,2,1/E:(12,13)/CRV:11.3,14.2/rA:39NN2NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s5;s1s8;s5;s6;s1;s2s13;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22957.inp" -scrdir="/scratch/" chk=000200822.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 000200822 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 9 10 13 14 15 15 36 37 15 38 39 7 9 11 16 7 8 12 17 18 19 10 20 21 22 23 24 25 26 27 28 29 30 31 14 32 33 34 35 1.4993 1.4911 1.5033 1.4676 1.3069 1.4413 1.0204 1.0154 1.4268 1.0125 1.0249 1.5417 1.5467 1.5292 1.127 1.5395 1.5412 1.5368 1.1189 1.1078 1.1086 1.5359 1.105 1.1066 1.1135 1.1175 1.1208 1.1113 1.1011 1.0955 1.0941 1.0951 1.0951 1.0951 1.5477 1.1125 1.1095 1.1139 1.117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 9 10 14 15 15 36 15 15 38 7 7 7 9 9 11 7 7 7 8 8 12 5 5 5 6 6 18 6 6 6 10 10 20 1 1 1 5 5 22 1 1 1 8 8 24 5 5 5 26 26 27 6 6 6 29 29 30 1 1 1 14 14 32 2 2 2 13 13 34 2 2 3 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 10 13 13 15 36 37 37 38 39 39 9 11 16 11 16 16 8 12 17 12 17 17 6 18 19 18 19 19 10 20 21 20 21 21 5 22 23 22 23 23 8 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 33 32 33 33 13 34 35 34 35 35 3 4 4 115.2555 109.5984 111.6563 123.8699 112.7124 113.8486 109.8571 116.1893 115.0585 111.6314 112.4159 113.1684 105.5378 113.4835 104.7849 106.5584 112.3583 109.5718 108.3307 110.0222 108.4728 107.9661 116.2789 108.7045 108.2959 109.1743 108.4307 105.4124 111.6549 110.2584 109.4644 110.7183 109.1823 105.3594 117.3072 111.835 104.7935 107.768 107.9702 106.578 116.8463 105.5234 108.743 109.6666 109.6434 105.8092 111.6242 110.997 111.447 106.7843 107.6502 108.1292 111.4479 111.8305 111.3488 107.391 107.1889 107.3877 109.7297 109.9348 112.6317 108.9519 109.5972 105.8792 114.7127 111.2283 104.5381 110.6595 108.8398 106.32 117.4703 129.6038 112.8984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 15 15 15 14 14 36 36 37 37 38 38 39 39 9 9 9 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 9 9 9 16 16 16 8 8 8 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 7 8 8 8 17 17 17 6 6 6 20 20 20 21 21 21 1 1 1 32 32 32 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 5 22 23 5 22 23 8 24 25 8 24 25 14 32 33 14 32 33 13 34 35 3 4 2 4 2 4 2 3 2 3 6 18 19 6 18 19 6 18 19 1 22 23 1 22 23 1 22 23 26 27 28 26 27 28 26 27 28 5 18 19 5 18 19 5 18 19 10 20 21 10 20 21 10 20 21 29 30 31 29 30 31 29 30 31 1 24 25 1 24 25 1 24 25 2 34 35 2 34 35 2 34 35 39.0919 -86.1373 158.7927 166.0407 40.8115 -74.2585 39.876 -82.2696 164.5995 -86.023 151.8315 38.7006 150.6222 30.8145 -86.9952 -80.4261 159.7662 41.9565 67.631 -58.9118 -173.2525 168.2107 -13.848 4.2815 -173.9968 130.271 -48.0073 149.0742 -32.9086 15.9606 -166.0221 70.8081 -52.827 -166.8728 -59.3873 176.9776 62.9318 -175.5381 60.8268 -53.2191 -85.1646 42.064 156.83 44.8696 172.0981 -73.1359 160.7209 -72.0505 42.7155 65.4193 -175.5766 -54.9887 -64.2359 54.7682 175.3562 -179.0358 -60.0318 60.5562 -57.036 66.3557 -179.2842 -179.6621 -56.2704 58.0897 62.779 -173.8293 -59.4692 73.8934 -49.63 -165.0908 -163.735 72.7417 -42.7192 -45.8389 -169.3623 75.1769 -56.2216 63.9978 -175.8556 179.7742 -60.0064 60.1402 61.5651 -178.2155 -58.0688 -90.4576 29.5053 145.275 32.8051 152.768 -91.4623 148.3626 -91.6745 24.0952 -103.7613 23.0737 139.559 16.6448 143.4799 -100.0349 132.0703 -101.0947 15.3906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8856 LenP2D= 28994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.44D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00362 0.00373 0.00389 0.00415 0.00584 0.00816 0.00859 0.01145 0.01180 0.01308 0.01594 0.01734 0.02008 0.02172 0.02256 0.02664 0.03273 0.03518 0.04110 0.04235 0.04520 0.04654 0.04685 0.04798 0.04942 0.05210 0.05267 0.05363 0.05402 0.05451 0.05477 0.05594 0.05708 0.05820 0.06075 0.06248 0.07804 0.08417 0.08677 0.09103 0.09154 0.09393 0.10004 0.10054 0.11652 0.11786 0.13014 0.13578 0.14133 0.15130 0.15628 0.15795 0.15871 0.15982 0.15999 0.16000 0.16005 0.16013 0.16226 0.16295 0.16927 0.18010 0.18876 0.19610 0.20578 0.21587 0.23732 0.24320 0.26095 0.26723 0.27205 0.27864 0.28288 0.28576 0.28842 0.29128 0.29510 0.30701 0.31043 0.31437 0.31662 0.31716 0.31839 0.32000 0.32158 0.32243 0.32432 0.32467 0.32560 0.32751 0.32818 0.32891 0.32966 0.33145 0.33868 0.34067 0.34198 0.34227 0.34238 0.34315 0.35048 0.38404 0.41145 0.41840 0.44080 0.44891 0.45438 0.48472 0.66607 1.27284 RFO step: Lambda=-1.25482743D-06. 1 2 3 0.00153345 0.00000115 0.00000000 0.00000150 0.00000136 0.00000136 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.82406 2.83132 2.84126 2.79128 2.49642 2.65918 1.92581 1.92604 2.63677 1.92561 1.99124 2.93762 2.93150 2.92404 2.10136 2.92778 2.93183 2.92424 2.10139 2.10089 2.09777 2.93043 2.09755 2.09585 2.11189 2.09420 2.09737 2.08882 2.08540 2.08968 2.09015 2.09042 2.09279 2.09022 2.94223 2.08947 2.10868 2.11014 2.09140 2.04836 1.92407 1.95590 2.08297 1.99852 2.08251 2.05470 2.09744 2.04341 2.13587 1.97578 1.98642 1.83042 1.97987 1.81413 1.85698 1.97214 1.91366 1.89420 1.93129 1.86940 1.88007 2.05605 1.88236 1.89045 1.88206 1.89000 1.85303 1.99177 1.92349 1.88530 1.93094 1.87298 1.85282 2.04838 1.93608 1.84048 1.87974 1.89134 1.85855 2.05702 1.90428 1.85770 1.88358 1.90491 1.84543 1.95753 1.93145 1.92739 1.87924 1.87862 1.88710 1.94265 1.93350 1.94334 1.87814 1.88318 1.88030 1.98837 1.89164 1.92034 1.87853 1.91275 1.86783 2.02595 1.94733 1.85840 1.89044 1.86974 1.86361 2.06493 2.21124 2.00696 0.80310 -1.36750 2.91040 3.07054 0.89995 -1.10534 0.51930 -1.63558 2.66371 -1.73320 2.39510 0.41121 2.61683 0.52632 -1.51058 -1.35045 2.84222 0.80532 1.26527 -0.91169 -2.93880 2.90724 -0.22132 -0.04697 3.08309 2.52560 -0.62752 2.75844 -0.37049 -0.26411 2.89014 1.16047 -0.97313 -2.97166 -1.13412 3.01546 1.01693 3.12658 0.99297 -1.00556 -1.46996 0.72866 2.73274 0.82786 3.02648 -1.25263 2.83723 -1.24734 0.75674 1.09836 -3.08590 -0.99697 -1.19423 0.90470 2.99362 3.10521 -1.07905 1.00988 -0.95527 1.17849 -3.10655 -3.11846 -0.98470 1.01344 1.11538 -3.03405 -1.03590 1.27543 -0.90950 -2.92654 -2.85427 1.24399 -0.77306 -0.80957 -2.99450 1.27165 -0.96333 1.12567 -3.06534 3.13296 -1.06123 1.03095 1.09483 -3.09935 -1.00718 -1.45963 0.70563 2.70324 0.72135 2.88661 -1.39897 2.73539 -1.38254 0.61507 -1.50625 0.69960 2.70402 0.59165 2.79749 -1.48128 2.61705 -1.46029 0.54413 0.00001 -0.00004 -0.00003 0.00010 0.00039 -0.00008 0.00002 0.00004 -0.00030 0.00003 0.00037 0.00003 -0.00018 0.00005 0.00004 0.00002 0.00007 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00003 0.00005 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00001 -0.00003 -0.00001 0.00005 0.00003 -0.00006 0.00004 0.00014 -0.00002 -0.00004 0.00004 -0.00003 -0.00002 0.00004 0.00005 0.00003 -0.00001 -0.00009 -0.00002 0.00005 -0.00004 0.00000 0.00001 0.00006 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00005 -0.00003 0.00009 0.00005 -0.00007 0.00001 0.00000 0.00001 -0.00006 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00005 -0.00004 0.00009 0.00001 -0.00012 0.00000 0.00000 0.00015 -0.00015 0.00002 0.00002 -0.00003 0.00006 0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00003 0.00009 0.00006 0.00003 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0.00005 -0.00007 0.00006 0.00007 -0.00005 0.00009 0.00021 0.00030 0.00043 0.00035 0.00044 0.00057 0.00043 0.00051 0.00065 0.00021 0.00023 0.00017 0.00022 0.00024 0.00018 0.00005 0.00008 0.00002 0.00034 0.00020 0.00100 0.00024 0.00010 0.00090 0.00005 -0.00010 0.00070 -0.00023 -0.00076 -0.00133 -0.00075 -0.00128 -0.00184 -0.00019 -0.00072 -0.00128 -0.00008 -0.00025 -0.00015 0.00017 0.00049 -0.00019 0.00001 0.00002 -0.00065 0.00001 0.00073 0.00011 -0.00067 0.00013 0.00011 0.00014 0.00029 0.00002 0.00002 -0.00001 -0.00002 -0.00006 -0.00007 0.00000 -0.00008 0.00014 -0.00011 -0.00003 -0.00013 -0.00006 0.00000 -0.00002 -0.00003 -0.00004 -0.00006 0.00005 -0.00010 0.00001 0.00013 0.00012 -0.00012 0.00034 0.00008 -0.00012 -0.00031 0.00017 -0.00022 -0.00022 0.00029 -0.00002 0.00014 0.00022 -0.00055 -0.00019 0.00049 0.00013 0.00002 -0.00019 0.00019 -0.00014 -0.00004 0.00021 -0.00006 -0.00021 -0.00022 0.00020 0.00008 0.00006 0.00009 -0.00003 -0.00026 0.00013 0.00001 -0.00052 -0.00034 0.00081 0.00007 -0.00028 0.00036 -0.00021 0.00022 -0.00059 0.00002 0.00031 0.00031 -0.00009 -0.00003 0.00011 -0.00003 -0.00002 0.00006 0.00007 -0.00003 -0.00004 -0.00004 0.00008 -0.00005 -0.00013 -0.00027 0.00003 -0.00024 0.00028 0.00035 0.00014 -0.00017 0.00095 -0.00033 -0.00041 -0.00019 0.00001 0.00037 -0.00036 0.00055 0.00118 0.00048 0.00104 0.00167 0.00097 0.00016 0.00010 -0.00006 -0.00012 -0.00018 -0.00034 -0.00019 0.00039 0.00010 0.00017 0.00075 0.00046 -0.00012 0.00037 0.00013 0.00197 0.00003 -0.00209 -0.00037 -0.00248 -0.00076 -0.00037 -0.00225 0.00095 -0.00093 -0.00026 -0.00006 -0.00002 0.00043 0.00063 0.00067 -0.00037 -0.00017 -0.00013 -0.00072 -0.00152 -0.00121 -0.00107 -0.00187 -0.00156 -0.00086 -0.00166 -0.00135 0.00020 0.00008 0.00020 0.00063 0.00051 0.00063 0.00084 0.00073 0.00085 0.00128 0.00116 0.00124 0.00092 0.00080 0.00088 0.00107 0.00095 0.00103 -0.00086 -0.00063 -0.00068 -0.00059 -0.00037 -0.00041 -0.00061 -0.00039 -0.00043 0.00040 0.00038 0.00028 0.00008 0.00006 -0.00005 0.00016 0.00014 0.00004 -0.00015 0.00000 0.00053 -0.00019 -0.00004 0.00049 -0.00024 -0.00009 0.00044 0.00068 0.00028 -0.00032 0.00009 -0.00031 -0.00091 0.00052 0.00012 -0.00048 2.82398 2.83107 2.84110 2.79144 2.49691 2.65899 1.92582 1.92606 2.63612 1.92562 1.99197 2.93772 2.93083 2.92417 2.10148 2.92792 2.93212 2.92426 2.10141 2.10088 2.09775 2.93037 2.09748 2.09585 2.11181 2.09434 2.09726 2.08879 2.08527 2.08963 2.09016 2.09040 2.09276 2.09018 2.94217 2.08952 2.10858 2.11016 2.09153 2.04848 1.92395 1.95624 2.08306 1.99839 2.08220 2.05487 2.09722 2.04319 2.13617 1.97576 1.98655 1.83064 1.97932 1.81393 1.85748 1.97228 1.91368 1.89401 1.93148 1.86926 1.88003 2.05625 1.88230 1.89024 1.88184 1.89020 1.85311 1.99183 1.92358 1.88527 1.93068 1.87311 1.85283 2.04785 1.93574 1.84129 1.87981 1.89106 1.85891 2.05682 1.90450 1.85711 1.88360 1.90522 1.84574 1.95744 1.93142 1.92750 1.87922 1.87860 1.88716 1.94272 1.93347 1.94330 1.87810 1.88326 1.88025 1.98823 1.89137 1.92037 1.87829 1.91303 1.86818 2.02609 1.94716 1.85934 1.89011 1.86933 1.86341 2.06493 2.21161 2.00660 0.80364 -1.36632 2.91088 3.07158 0.90162 -1.10437 0.51946 -1.63548 2.66365 -1.73332 2.39493 0.41087 2.61664 0.52671 -1.51048 -1.35029 2.84297 0.80579 1.26515 -0.91132 -2.93867 2.90921 -0.22129 -0.04906 3.08272 2.52312 -0.62828 2.75807 -0.37275 -0.26316 2.88921 1.16021 -0.97319 -2.97168 -1.13369 3.01609 1.01761 3.12621 0.99280 -1.00568 -1.47068 0.72714 2.73153 0.82679 3.02461 -1.25419 2.83637 -1.24900 0.75539 1.09856 -3.08582 -0.99677 -1.19360 0.90521 2.99426 3.10606 -1.07832 1.01073 -0.95398 1.17966 -3.10530 -3.11754 -0.98390 1.01433 1.11645 -3.03309 -1.03487 1.27457 -0.91013 -2.92722 -2.85486 1.24362 -0.77347 -0.81018 -2.99489 1.27121 -0.96293 1.12605 -3.06507 3.13304 -1.06117 1.03090 1.09500 -3.09921 -1.00714 -1.45978 0.70563 2.70377 0.72116 2.88657 -1.39848 2.73515 -1.38262 0.61551 -1.50557 0.69988 2.70370 0.59173 2.79718 -1.48219 2.61757 -1.46017 0.54365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000391 0.000058 0.007748 0.001534 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.500191e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 9 10 13 14 15 15 36 37 15 38 39 7 9 11 16 7 8 12 17 18 19 10 20 21 22 23 24 25 26 27 28 29 30 31 14 32 33 34 35 1.4944 1.4983 1.5035 1.4771 1.321 1.4072 1.0191 1.0192 1.3953 1.019 1.0537 1.5545 1.5513 1.5473 1.112 1.5493 1.5515 1.5474 1.112 1.1117 1.1101 1.5507 1.11 1.1091 1.1176 1.1082 1.1099 1.1054 1.1035 1.1058 1.1061 1.1062 1.1075 1.1061 1.557 1.1057 1.1159 1.1166 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 9 10 14 15 15 36 15 15 38 7 7 7 9 9 11 7 7 7 8 8 12 5 5 5 6 6 18 6 6 6 10 10 20 1 1 1 5 5 22 1 1 1 8 8 24 5 5 5 26 26 27 6 6 6 29 29 30 1 1 1 14 14 32 2 2 2 13 13 34 2 2 3 1 1 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 10 13 13 15 36 37 37 38 39 39 9 11 16 11 16 16 8 12 17 12 17 17 6 18 19 18 19 19 10 20 21 20 21 21 5 22 23 22 23 23 8 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 33 32 33 33 13 34 35 34 35 35 3 4 4 117.3623 110.2412 112.0649 119.3456 114.5065 119.319 117.7255 120.1744 117.0786 122.3766 113.2038 113.8134 104.8751 113.4384 103.9418 106.3973 112.9954 109.6448 108.5297 110.6546 107.1087 107.72 117.8028 107.8515 108.3148 107.8339 108.2893 106.171 114.1201 110.2076 108.0197 110.6347 107.3137 106.1586 117.3634 110.929 105.4515 107.7014 108.3657 106.487 117.8587 109.1073 106.4381 107.921 109.1431 105.7356 112.1582 110.6642 110.4313 107.6728 107.6369 108.1227 111.3058 110.7813 111.3454 107.6095 107.8983 107.7332 113.9249 108.3828 110.0275 107.632 109.5926 107.0185 116.0785 111.574 106.4783 108.314 107.1281 106.7768 118.3115 126.6946 114.9901 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 15 15 15 14 14 36 36 37 37 38 38 39 39 9 9 9 11 11 11 16 16 16 7 7 7 11 11 11 16 16 16 7 7 7 9 9 9 16 16 16 8 8 8 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 7 8 8 8 17 17 17 6 6 6 20 20 20 21 21 21 1 1 1 32 32 32 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 5 22 23 5 22 23 8 24 25 8 24 25 14 32 33 14 32 33 13 34 35 3 4 2 4 2 4 2 3 2 3 6 18 19 6 18 19 6 18 19 1 22 23 1 22 23 1 22 23 26 27 28 26 27 28 26 27 28 5 18 19 5 18 19 5 18 19 10 20 21 10 20 21 10 20 21 29 30 31 29 30 31 29 30 31 1 24 25 1 24 25 1 24 25 2 34 35 2 34 35 2 34 46.014 -78.3519 166.7535 175.9292 51.5633 -63.3313 29.7538 -93.7119 152.6193 -99.3049 137.2294 23.5605 149.9333 30.1558 -86.5498 -77.3753 162.8473 46.1417 72.4945 -52.2361 -168.381 166.5727 -12.6806 -2.6913 176.6482 144.7063 -35.9542 158.0471 -21.2277 -15.1324 165.5929 66.49 -55.7565 -170.2637 -64.9803 172.7732 58.266 179.1396 56.8931 -57.6141 -84.2225 41.7493 156.5744 47.4329 173.4047 -71.7702 162.5612 -71.467 43.3581 62.9315 -176.8088 -57.1222 -68.4242 51.8354 171.522 177.9156 -61.8247 57.8619 -54.7327 67.5227 -177.9919 -178.6747 -56.4193 58.0661 63.9066 -173.838 -59.3527 73.0768 -52.1104 -167.6785 -163.5375 71.2752 -44.2928 -46.3848 -171.5721 72.8599 -55.1949 64.496 -175.6312 179.5052 -60.804 59.0689 62.7293 -177.5798 -57.707 -83.6304 40.4296 154.884 41.3303 165.3904 -80.1552 156.7265 -79.2135 35.2409 -86.3015 40.0842 154.9288 33.8988 160.2846 -84.8709 149.946 -83.6682 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.14449999999994 AuxInfo=1/0/N:12,11,8,14,10,13,7,9,6,5,15,3,4,2,1/E:(12,13)/CRV:11.3,14.2/rA:39NN2NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s5;s1s8;s5;s6;s1;s2s13;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.435090 0.000000 5.051696 2.350118 0.000000 3.131079 2.474086 2.390315 0.000000 2.601525 5.785086 6.865269 4.589538 0.000000 3.401321 6.769729 8.418180 6.300014 2.616958 0.000000 3.384094 6.777141 8.156165 5.949530 1.541722 1.539461 0.000000 2.578869 5.640985 7.543152 5.677288 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0.51527 0.28689 0.51581 0.26660 0.51703 0.26674 0.51519 0.26818 0.51552 0.26816 0.51581 0.26671 0.51519 0.26995 0.51587 0.26572 0.51107 0.24238 0.51654 0.27651 0.51091 0.27734 0.51394 0.27997 0.49562 0.20044 0.50486 0.21741 0.50262 0.20427 0.48251 0.16064 2.3876 -0.5686 -1.4006 2.8258 -100.7905 -92.7400 -90.9767 -1.0143 7.5576 -2.5948 -5.9547 2.0957 3.8590 -1.0143 7.5576 -2.5948 29.8374 -10.8887 -14.5770 -6.6497 17.1689 -41.0409 -2.1430 -7.5376 -10.2983 16.0057 -4398.8809 -752.7696 -985.4063 434.2208 -34.2647 584.7769 -15.9798 -97.4442 0.7245 -738.6859 -857.7823 -288.9715 -64.5527 -0.0932 201.6275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.14449999999994 AuxInfo=1/0/N:12,11,8,14,10,13,7,9,6,5,15,3,4,2,1/E:(12,13)/CRV:11.3,14.2/rA:39NN2NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s5;s1s8;s5;s6;s1;s2s13;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.368047 0.000000 4.779827 2.342772 0.000000 2.794301 2.427960 2.363479 0.000000 2.602099 5.622755 6.385716 4.266570 0.000000 3.415535 6.721940 7.920860 5.625565 2.657751 0.000000 3.398142 6.717969 7.728786 5.511199 1.554520 1.549314 0.000000 2.611693 5.703291 7.240043 5.095356 3.155919 1.551458 2.585621 0.000000 1.494431 4.369753 5.508694 3.601677 1.551283 3.270297 2.592931 2.991398 0.000000 1.498268 4.306132 5.754180 3.635445 3.083772 2.603472 3.263193 1.550717 2.556627 0.000000 3.061224 5.628527 5.904599 3.706132 1.547338 3.265308 2.598686 3.858665 2.590420 3.391284 0.000000 4.854314 8.141269 9.446311 7.160705 3.978885 1.547442 2.531197 2.548583 4.636402 3.935582 4.657559 0.000000 1.503529 2.574461 4.547074 3.207730 3.899393 4.624812 4.644766 3.494331 2.459405 2.489555 4.494701 5.910260 0.000000 2.565817 1.477080 3.694869 2.895801 5.117712 5.721627 5.935891 4.513889 3.805049 3.219880 5.346665 7.034448 1.556962 0.000000 3.426978 1.321048 1.407176 1.395319 5.290724 6.638484 6.534726 5.869785 4.305880 4.390947 4.974282 8.142756 3.194219 2.416505 0.000000 3.455408 6.195253 6.801631 4.882935 1.111994 3.541988 2.130864 4.138606 2.115242 4.142679 2.145283 4.659964 4.566859 5.842858 5.829546 0.000000 3.654752 6.779059 7.738253 5.385369 2.938085 1.112009 2.175309 2.158393 3.719944 2.714604 2.976866 2.163013 5.000433 5.880308 6.527551 3.891218 0.000000 3.762703 7.029824 8.234937 6.140676 2.170734 2.165958 1.111743 2.869397 2.781620 3.762013 3.528002 2.710352 4.746216 6.182233 7.010512 2.405893 3.079355 0.000000 4.387163 7.644773 8.447258 6.209992 2.175633 2.170744 1.110093 3.525373 3.525402 4.215152 2.817184 2.730598 5.698307 6.946243 7.334089 2.417289 2.481321 1.776431 0.000000 2.783418 5.782521 7.512806 5.523471 3.357492 2.197443 2.783262 1.109975 2.906101 2.202258 4.407892 2.892607 3.316288 4.547554 6.124813 4.159007 3.085689 2.626756 3.809752 0.000000 3.480470 6.256018 7.871789 5.776741 4.221573 2.168326 3.512039 1.109076 4.069457 2.158343 4.772449 2.641633 4.174306 4.960984 6.498228 5.217085 2.552854 3.774859 4.320351 1.774060 0.000000 2.162278 4.923362 6.333028 4.581030 2.170182 3.373583 2.678245 2.984701 1.117565 2.994563 3.526282 4.485859 2.659952 4.189549 5.102341 2.495819 4.106335 2.407446 3.675386 2.494240 4.031180 0.000000 2.084203 4.053118 4.931056 3.340545 2.172080 4.334553 3.495740 4.076034 1.108203 3.438104 2.918449 5.704531 2.667172 3.851531 3.890764 2.306989 4.698102 3.643044 4.285782 3.952301 5.134403 1.783263 0.000000 2.136657 4.650143 5.706042 3.451042 3.193906 2.688050 3.422590 2.166968 3.088064 1.109880 2.993977 4.062477 3.327794 3.782814 4.449984 4.294176 2.331373 4.187226 4.168236 3.087255 2.599306 3.763727 3.879220 0.000000 2.098550 4.028801 5.712469 3.856364 4.154237 3.501622 4.314077 2.179618 3.409407 1.105355 4.417313 4.643042 2.449919 2.756523 4.342368 5.184049 3.593500 4.711143 5.280225 2.666196 2.331884 3.729047 4.171747 1.766086 0.000000 2.874423 5.393798 5.753528 3.429672 2.213625 3.012663 2.908377 3.446103 2.942780 2.809849 1.103547 4.449093 4.347517 4.996705 4.756235 3.090074 2.455294 3.925926 3.234739 4.215996 4.195708 3.892818 3.448344 2.127707 3.753389 0.000000 3.218914 5.161402 5.102339 3.111819 2.196523 4.281048 3.551322 4.652093 2.793273 3.902131 1.105813 5.718327 4.476654 5.169917 4.345895 2.497073 4.015573 4.349205 3.811552 5.120441 5.588090 3.837679 2.698135 3.540221 4.816381 1.783695 0.000000 4.133031 6.706931 6.817899 4.679386 2.193742 3.596570 2.838261 4.535265 3.538812 4.305704 1.106061 4.763262 5.579327 6.446714 5.984665 2.467090 3.192554 3.806789 2.604775 5.117991 5.382616 4.349176 3.850230 3.807697 5.352808 1.783487 1.790835 0.000000 5.592353 8.922556 10.047081 7.722031 4.246413 2.205038 2.752562 3.520654 5.197781 4.776759 4.790385 1.106201 6.763263 7.909815 8.802203 4.768480 2.533363 3.007976 2.485453 3.888988 3.688470 5.114151 6.196863 4.744861 5.577756 4.694989 5.885143 4.638116 0.000000 5.086001 8.349951 9.824950 7.624561 4.281951 2.199341 2.820954 2.810944 4.738551 4.321849 5.252629 1.107456 5.944943 7.187854 8.488008 4.828744 3.094944 2.538552 3.146202 2.714550 2.943207 4.324889 5.789481 4.697207 4.961518 5.178593 6.256180 5.434062 1.786443 0.000000 5.315975 8.445399 9.810368 7.535451 4.838943 2.205461 3.506221 2.804979 5.372129 4.151417 5.348961 1.106099 6.298160 7.257542 8.491605 5.627974 2.500924 3.752649 3.732695 3.291727 2.440442 5.266586 6.466993 4.202495 4.654401 4.936494 6.401188 5.488026 1.788634 1.787770 0.000000 2.128785 2.647168 4.444991 3.440649 4.014460 5.238329 4.944799 4.281789 2.477122 3.412599 4.720064 6.521694 1.105699 2.165552 3.251492 4.429617 5.686183 4.922159 5.958386 3.950204 5.079672 2.570891 2.269122 4.201299 3.532632 4.812287 4.535574 5.782659 7.302221 6.466335 7.042624 0.000000 2.157524 3.455215 5.586586 4.274792 4.331595 4.556599 4.741476 3.237660 2.942996 2.646715 5.149638 5.629825 1.115866 2.198742 4.240941 5.011414 5.101729 4.658736 5.845168 2.806116 3.769929 2.746135 3.376763 3.679504 2.428984 4.972836 5.311371 6.182743 6.577896 5.508542 5.949721 1.786044 0.000000 2.668600 2.154437 3.981074 2.874939 5.206040 5.428993 5.889004 4.217027 4.114924 2.826156 5.237324 6.719150 2.182571 1.116640 2.714109 6.077156 5.427287 6.278232 6.855890 4.488394 4.491649 4.606526 4.360320 3.184908 2.164927 4.670273 5.173711 6.295412 7.597638 7.004837 6.804040 3.060604 2.681553 0.000000 3.442947 2.081820 4.396403 3.965569 5.998464 6.407216 6.694577 5.058457 4.604445 3.951339 6.368950 7.596882 2.159610 1.106721 3.285158 6.697214 6.663632 6.812891 7.750841 4.936853 5.374355 4.774167 4.670390 4.636174 3.297928 6.022053 6.233558 7.468244 8.544027 7.638131 7.756763 2.635992 2.327150 1.784694 0.000000 5.422771 2.468189 1.019094 3.264057 7.195383 8.686203 8.517030 7.886588 6.184259 6.410491 6.832490 10.189407 4.929528 3.920646 2.051432 7.591835 8.566768 8.946270 9.290251 8.075183 8.479580 6.904126 5.579302 6.467697 6.246062 6.685230 6.047812 7.775400 10.846003 10.505491 10.532482 4.757385 5.887614 4.320552 4.390663 0.000000 5.153917 3.200706 1.019219 2.607352 6.371000 8.139643 7.800702 7.635441 5.666992 6.193106 5.765450 9.684502 5.124215 4.496787 2.103223 6.667252 7.913843 8.346334 8.417062 7.935016 8.344507 6.556208 4.984092 6.055843 6.309365 5.737140 4.839731 6.578026 10.189805 10.097383 10.119703 4.922453 6.212162 4.781980 5.277968 1.744655 0.000000 3.585908 3.301844 2.562811 1.018990 4.641779 6.003588 5.888755 5.664618 4.278463 4.239480 3.750691 7.532652 4.188635 3.846175 2.101086 5.226703 5.593496 6.640145 6.444955 6.219683 6.311125 5.332847 4.022487 3.803667 4.522127 3.424534 3.067834 4.568480 7.991594 8.107768 7.885935 4.431988 5.234257 3.666458 4.901488 3.557652 2.533610 0.000000 1.779741 2.680015 3.305034 1.053721 3.380044 4.618930 4.535539 4.069201 2.668932 2.654880 3.029993 6.150227 2.497475 2.617122 2.096621 4.112130 4.468648 5.142248 5.303847 4.486512 4.807073 3.647350 2.642520 2.584136 3.029035 2.732392 2.684804 4.089038 6.746282 6.581291 6.552457 2.880186 3.506162 2.574456 3.721175 4.120488 3.583729 1.816203 0.000000 1.1794168 0.3012177 0.2680223 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= 193 193 194 194 194 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8907 LenP2D= 29245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.44D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 194 194 194 194 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -651.273591704770 -651.342358904410 -0.068767199641 -651.597044003253 -0.254685098842 -651.537563005394 0.059480997858 -651.652355039115 -0.114792033721 -651.655288846851 -0.002933807735 -651.655428747592 -0.000139900742 -651.655443507583 -0.000014759991 -651.655444412907 -0.000000905324 -651.655784296916 -0.000339884009 -651.655785408687 -0.000001111771 -651.655785393732 0.000000014955 -651.655785456201 -0.000000062469 -651.655785458051 -0.000000001850 -651.655785458431 -0.000000000380 -651.655785458470 -0.000000000039 -651.655785458496 -0.000000000026 -651.655785458 17 6.484774777682e+02 -3.691632028266e+03 1.303356424770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.39334870e-01 -2.23710239e-01 -5.51035881e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003164195 0.011286711 0.001366622 -0.006638889 -0.001484682 -0.001374721 0.014954827 0.001055473 0.001773995 -0.006071861 -0.002064281 0.015324021 0.003448166 0.009970183 -0.007360926 0.006219690 -0.001652736 0.002499519 0.003870935 -0.001780547 -0.003770417 0.001030894 -0.004054920 0.001503421 -0.008664748 0.001862634 -0.009880772 -0.012297551 -0.009898616 -0.002650919 -0.005231129 -0.004198115 0.000998763 0.000486806 -0.004007340 -0.001294960 -0.003216993 -0.006241677 -0.005787230 -0.007705790 0.007725711 0.013084787 -0.008704010 0.003749638 -0.007687219 -0.002545497 -0.003173716 0.007537365 0.000870924 0.004416549 0.002584401 -0.000193985 0.001635000 0.001834601 0.000691658 -0.001385277 -0.000413065 0.000620722 0.003288319 -0.000259103 0.000685515 -0.002192632 0.000180784 0.001131841 0.000641257 0.001757654 0.003458111 0.000421779 0.003587943 0.001750999 0.004709647 0.013194350 -0.000761271 0.003510733 -0.004233759 0.000733007 -0.001902999 -0.004198292 -0.004998888 0.001454996 -0.004872783 0.005470832 -0.003344631 -0.004357149 0.005252557 -0.002281582 -0.005101226 0.001092905 0.007689778 0.001754462 -0.000673388 -0.004278874 0.006046086 -0.000191333 -0.005499712 0.000585075 0.005106172 -0.001463144 0.001361897 0.003367734 0.001034421 -0.001590918 0.002305873 -0.002873800 -0.004525139 -0.000327704 -0.004061921 0.008385139 0.000285814 -0.000348685 -0.013421939 -0.009451176 -0.000522731 -0.009414802 0.011674037 0.004259792 0.006834453 0.015324021 0.005412110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -651.673510174717 -651.673781558781 -0.000271384064 -651.673780414455 0.000001144326 -651.673782635469 -0.000002221014 -651.674014249780 -0.000231614311 -651.674014330521 -0.000000080742 -651.674014336275 -0.000000005753 -651.674014838881 -0.000000502606 -651.674014854639 -0.000000015759 -651.674014854849 -0.000000000210 -651.674014854878 -0.000000000029 -651.674014854886 -0.000000000008 -651.674014855 12 6.482559159568e+02 -3.707449922716e+03 1.311454312206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.994860 -13.980768 -13.967482 -13.928535 -9.966721 -9.918013 -9.917552 -9.910266 -9.905329 -9.901026 -9.897868 -9.892761 -9.890050 -9.882743 -9.882550 -0.860112 -0.834198 -0.764818 -0.752183 -0.738886 -0.709968 -0.661689 -0.639731 -0.610980 -0.600008 -0.568571 -0.543240 -0.505435 -0.491775 -0.481349 -0.464538 -0.452874 -0.435198 -0.431034 -0.413780 -0.396328 -0.395004 -0.384652 -0.376077 -0.368324 -0.363179 -0.356049 -0.341968 -0.338824 -0.331632 -0.326108 -0.316629 -0.312507 -0.303063 -0.293579 -0.289198 -0.281608 -0.275271 -0.267161 -0.261708 -0.193379 -0.176830 -0.160983 -0.153223 0.037169 0.062518 0.072199 0.080951 0.088344 0.094503 0.097122 0.104512 0.109811 0.119317 0.125235 0.126642 0.129445 0.134073 0.138818 0.143514 0.145945 0.152417 0.157461 0.165024 0.173982 0.174169 0.180707 0.183193 0.189178 0.190983 0.198437 0.203791 0.215291 0.218945 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22.049539 22.047149 22.046032 22.047920 15.961214 15.958174 15.958338 15.958014 15.958888 15.959375 15.958584 15.957225 15.957580 15.956853 15.956844 1.830134 1.709029 1.913530 1.934251 1.407531 1.387501 1.470119 1.497684 1.365608 1.470849 1.470935 1.483111 1.461548 1.323608 1.349625 1.348094 1.323304 1.051787 1.147017 1.116512 1.156687 1.180350 1.159856 1.245946 1.169922 1.107490 1.251187 1.200572 1.087793 1.142850 1.121644 1.214873 1.202645 1.277232 1.306252 1.300372 1.369845 1.185717 1.334159 1.338440 1.679634 1.780691 1.805153 1.715141 1.885286 1.178592 1.157093 1.142550 1.131752 1.238800 1.209818 1.169140 1.258628 1.328620 1.173223 1.254333 1.116178 1.194823 1.263006 1.235318 1.320185 1.121970 1.273025 1.212874 1.227519 1.223129 1.167480 1.307391 1.335252 1.316437 1.402797 1.431152 1.427946 1.345081 1.474626 1.524698 1.314703 1.509250 1.277205 1.274556 1.428414 1.672898 1.414194 1.516919 1.633901 1.410704 1.555725 1.533526 1.836515 1.712175 1.790359 1.669857 1.591236 1.691556 2.015688 2.158348 1.940162 1.914980 1.937571 1.939180 2.212447 2.017398 1.929721 2.097180 2.133310 2.196209 2.137183 2.362868 2.233645 2.405659 2.571658 2.265600 2.230749 1.994383 2.001049 1.933248 2.216757 2.121840 1.902954 2.082774 1.917260 2.157016 2.149882 2.293559 2.205036 2.394929 2.675881 2.576736 2.630457 2.750280 2.839577 2.964792 2.967064 3.053945 3.055248 2.903119 2.980379 3.075105 2.915138 3.047327 2.976437 2.898172 2.720998 2.757362 2.718002 2.680738 2.636765 2.621158 2.655805 2.695318 2.726353 2.676646 2.695937 2.755703 2.831435 2.774654 2.673830 2.664833 2.822933 2.715005 3.156099 3.040280 3.462779 3.187776 3.246699 3.644483 3.315066 4.034879 57.399142 57.416507 57.406191 57.409783 57.406427 57.396831 57.394829 57.386778 57.387040 57.377997 57.384454 80.071784 80.071020 80.072748 80.070103 6.482559159568D+02 PT3497.900S Sat Nov 4 17:44:05 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.112016 -0.090842 -0.609030 -0.626349 -0.037015 -0.024197 -0.464467 -0.402902 -0.411169 -0.449295 -0.735822 -0.765076 -0.375185 -0.491067 0.135185 0.192318 0.214278 0.201219 0.198442 0.209463 0.201595 0.195747 0.227894 0.197835 0.217582 0.216236 0.216623 0.216320 0.217482 0.214855 0.218407 0.246551 0.206946 0.211751 0.206091 0.303933 0.277722 0.293109 0.356849 0.00000 -9.91801 -9.91755 -9.91027 -9.90533 -9.90103 -9.89787 -9.89276 -9.89005 -9.88274 -9.88255 -0.86011 -0.83420 -0.76482 -0.75218 -0.73889 -0.70997 -0.66169 -0.63973 -0.61098 -0.60001 -0.56857 -0.54324 -0.50543 -0.49177 -0.48135 -0.46454 -0.45287 -0.43520 -0.43103 -0.41378 -0.39633 -0.39500 -0.38465 -0.37608 -0.36832 -0.36318 -0.35605 -0.34197 -0.33882 -0.33163 -0.32611 -0.31663 -0.31251 -0.30306 -0.29358 -0.28920 -0.28161 -0.27527 -0.26716 -0.26171 -0.19338 -0.17683 -0.16098 -0.15322 0.03717 0.06252 0.07220 0.08095 0.08834 0.09450 0.09712 0.10451 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22.67805 22.69485 22.71053 31.46875 31.53596 31.56612 31.59991 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.99486 -13.98077 -13.96748 -13.92853 -9.96672 -9.91801 -9.91755 -9.91027 -9.90533 -9.90103 -9.89787 -9.89276 -9.89005 -9.88274 -9.88255 -0.86011 -0.83420 -0.76482 -0.75218 -0.73889 -0.70997 -0.66169 -0.63973 -0.61098 -0.60001 -0.56857 -0.54324 -0.50543 -0.49177 -0.48135 -0.46454 -0.45287 -0.43520 -0.43103 -0.41378 -0.39633 -0.39500 -0.38465 -0.37608 -0.36832 -0.36318 -0.35605 -0.34197 -0.33882 -0.33163 -0.32611 -0.31663 -0.31251 -0.30306 -0.29358 -0.28920 -0.28161 -0.27527 -0.26716 -0.26171 -0.19338 -0.17683 -0.16098 -0.15322 0.03717 0.06252 0.07220 0.08095 0.08834 0.09450 0.09712 0.10451 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.15941 0.83089 0.82200 0.77493 1.05791 0.94648 1.00048 0.29683 0.10781 0.18289 1.15968 0.83053 0.87120 0.71281 1.00404 1.03310 0.90593 0.27061 0.31629 0.01752 1.15915 0.83129 0.82474 0.73810 0.99363 1.16813 0.96999 0.26356 0.50893 0.17585 1.15913 0.83125 0.82016 0.74898 1.01760 1.02791 1.09177 0.26229 0.30941 0.42053 1.17434 0.81408 0.72040 0.58895 0.86040 0.86921 0.87861 0.02738 0.02414 0.07136 1.17435 0.81414 0.72546 0.53840 0.86484 0.88506 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0.27432 0.51376 0.25022 0.51358 0.28779 0.51103 0.29593 0.51651 0.27182 0.49121 0.19647 0.49780 0.22017 0.49691 0.22670 0.45511 0.11117 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.179635 -0.121709 -0.633367 -0.689036 -0.028852 -0.023800 -0.447078 -0.387416 -0.400733 -0.411455 -0.740937 -0.744526 -0.370956 -0.473107 0.206285 0.189076 0.204962 0.193895 0.193916 0.201827 0.194192 0.193756 0.226075 0.203053 0.213157 0.217928 0.220470 0.211501 0.214304 0.210021 0.214350 0.236027 0.198631 0.193044 0.211678 0.312324 0.282021 0.276388 0.433726 0.00000 1.15427970e+00 -5.31226912e-01 -6.89342486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9339 -1.3502 -1.7521 3.6743 -100.5144 -96.1846 -88.1679 3.9229 9.6428 -1.8255 -5.5588 -1.2290 6.7878 3.9229 9.6428 -1.8255 14.5559 -25.1633 -17.3210 15.4137 -6.6498 -55.0773 -12.9569 -4.8376 -7.3588 11.6624 -3936.2359 -795.7320 -979.5343 469.6761 92.4500 565.6044 -25.2471 -69.0133 -20.5992 -814.1099 -755.6481 -287.6447 -59.4102 -13.5576 166.9021 0 -651.6740149 4.607E-9 9.433E-5 -4.1328111,-0.9137162,5.0465273,2.9166025,7.1691581,-1.3571821 C01 [X(C11H24N4)] 1.1542797 -0.5312269 -0.6893425 @ 0.000092354 -0.000037496 0.000112660 -0.000034744 0.000130617 0.000203231 0.000075630 -0.000017380 -0.000023594 -0.000568377 0.000148873 -0.000142553 -0.000036852 0.000086864 0.000041660 0.000100801 0.000002769 0.000042820 0.000018915 -0.000024193 -0.000008201 -0.000090959 0.000034853 0.000005996 0.000035835 0.000004768 -0.000080443 -0.000007800 -0.000093898 -0.000024918 -0.000100893 -0.000043508 0.000055641 0.000026824 -0.000027810 -0.000016203 0.000070295 0.000050851 0.000114256 -0.000057006 0.000107884 -0.000076161 0.000112892 -0.000407258 -0.000305515 -0.000010814 0.000066699 -0.000005039 0.000007042 0.000004749 -0.000000558 -0.000006242 -0.000012592 0.000020997 -0.000024574 0.000015551 -0.000026411 -0.000033385 -0.000018329 -0.000004927 0.000009911 0.000002563 0.000002204 -0.000016732 -0.000058201 0.000034020 0.000034834 0.000017388 -0.000093586 0.000030740 0.000034578 0.000015615 -0.000027823 0.000064974 -0.000037449 0.000003563 0.000027877 -0.000019883 0.000007299 -0.000014138 0.000018022 -0.000002193 -0.000015648 0.000007196 0.000012008 0.000010369 0.000006390 -0.000003623 -0.000005426 -0.000001180 -0.000001441 0.000018090 0.000000186 -0.000030718 -0.000016534 -0.000039246 0.000011001 -0.000032302 -0.000042747 0.000010258 0.000013418 0.000000766 0.000081492 -0.000006767 0.000085347 -0.000010128 -0.000007944 0.000042581 0.000039124 0.000002964 -0.000043882 -0.000041646 -0.000010647 -0.000012066 0.000325130 0.000003373 0.000194973 188.14449999999994 AuxInfo=1/0/N:12,11,8,14,10,13,7,9,6,5,15,3,4,2,1/E:(12,13)/CRV:11.3,14.2/rA:39NN2NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s5;s1s8;s5;s6;s1;s2s13;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000200822 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H24N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.14449999999994 0 1 AuxInfo=1/0/N:12,11,8,14,10,13,7,9,6,5,15,3,4,2,1/E:(12,13)/CRV:11.3,14.2/rA:39NN2NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s5;s1s8;s5;s6;s1;s2s13;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11154.inp" -scrdir="/scratch/" chk=000200822-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 000200822 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000547 0.000148 0.027647 0.009523 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.105089e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1096.0657022283 198 456 198 59 59 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.14449999999994 AuxInfo=1/0/N:12,11,8,14,10,13,7,9,6,5,15,3,4,2,1/E:(12,13)/CRV:11.3,14.2/rA:39NN2NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s5;s1s8;s5;s6;s1;s2s13;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.368047 0.000000 4.779826 2.342772 0.000000 2.794300 2.427959 2.363479 0.000000 2.602100 5.622754 6.385716 4.266570 0.000000 3.415534 6.721939 7.920859 5.625564 2.657751 0.000000 3.398142 6.717969 7.728786 5.511199 1.554520 1.549314 0.000000 2.611694 5.703291 7.240043 5.095356 3.155919 1.551457 2.585621 0.000000 1.494432 4.369753 5.508695 3.601677 1.551283 3.270297 2.592931 2.991398 0.000000 1.498269 4.306132 5.754180 3.635445 3.083772 2.603471 3.263193 1.550717 2.556627 0.000000 3.061223 5.628527 5.904598 3.706132 1.547338 3.265308 2.598686 3.858665 2.590420 3.391284 0.000000 4.854314 8.141269 9.446310 7.160704 3.978885 1.547442 2.531197 2.548582 4.636402 3.935582 4.657559 0.000000 1.503529 2.574460 4.547073 3.207729 3.899393 4.624812 4.644767 3.494332 2.459405 2.489555 4.494701 5.910260 0.000000 2.565817 1.477080 3.694869 2.895801 5.117713 5.721627 5.935892 4.513890 3.805050 3.219881 5.346665 7.034448 1.556962 0.000000 3.426978 1.321048 1.407176 1.395318 5.290724 6.638484 6.534726 5.869785 4.305880 4.390947 4.974282 8.142756 3.194218 2.416505 0.000000 3.455409 6.195252 6.801632 4.882935 1.111995 3.541988 2.130864 4.138606 2.115242 4.142680 2.145283 4.659964 4.566859 5.842859 5.829546 0.000000 3.654752 6.779059 7.738253 5.385369 2.938085 1.112008 2.175309 2.158392 3.719944 2.714604 2.976866 2.163012 5.000433 5.880309 6.527551 3.891218 0.000000 3.762704 7.029824 8.234936 6.140676 2.170733 2.165958 1.111743 2.869397 2.781620 3.762013 3.528001 2.710352 4.746216 6.182233 7.010512 2.405893 3.079355 0.000000 4.387163 7.644772 8.447258 6.209992 2.175632 2.170744 1.110093 3.525372 3.525401 4.215151 2.817184 2.730598 5.698307 6.946243 7.334088 2.417289 2.481320 1.776431 0.000000 2.783419 5.782521 7.512805 5.523471 3.357492 2.197443 2.783263 1.109975 2.906101 2.202258 4.407892 2.892607 3.316288 4.547555 6.124813 4.159007 3.085689 2.626757 3.809752 0.000000 3.480470 6.256018 7.871789 5.776741 4.221572 2.168325 3.512039 1.109076 4.069457 2.158343 4.772449 2.641632 4.174307 4.960984 6.498228 5.217085 2.552854 3.774859 4.320350 1.774059 0.000000 2.162279 4.923361 6.333029 4.581030 2.170182 3.373583 2.678245 2.984701 1.117565 2.994564 3.526282 4.485859 2.659952 4.189550 5.102341 2.495819 4.106334 2.407446 3.675386 2.494240 4.031180 0.000000 2.084203 4.053117 4.931055 3.340544 2.172080 4.334553 3.495740 4.076034 1.108204 3.438105 2.918449 5.704531 2.667171 3.851531 3.890763 2.306990 4.698102 3.643044 4.285782 3.952301 5.134403 1.783263 0.000000 2.136656 4.650143 5.706042 3.451042 3.193906 2.688050 3.422590 2.166967 3.088065 1.109880 2.993976 4.062477 3.327794 3.782815 4.449984 4.294177 2.331373 4.187227 4.168235 3.087255 2.599306 3.763727 3.879220 0.000000 2.098550 4.028801 5.712469 3.856364 4.154238 3.501622 4.314078 2.179618 3.409408 1.105355 4.417313 4.643042 2.449920 2.756524 4.342368 5.184050 3.593501 4.711144 5.280224 2.666196 2.331885 3.729048 4.171747 1.766086 0.000000 2.874422 5.393797 5.753527 3.429671 2.213625 3.012663 2.908377 3.446103 2.942780 2.809849 1.103547 4.449093 4.347516 4.996705 4.756235 3.090074 2.455294 3.925925 3.234738 4.215996 4.195708 3.892817 3.448343 2.127707 3.753389 0.000000 3.218914 5.161402 5.102340 3.111820 2.196524 4.281048 3.551322 4.652093 2.793273 3.902131 1.105813 5.718326 4.476654 5.169918 4.345895 2.497074 4.015573 4.349205 3.811551 5.120441 5.588090 3.837679 2.698135 3.540221 4.816381 1.783695 0.000000 4.133031 6.706931 6.817899 4.679386 2.193743 3.596570 2.838261 4.535264 3.538812 4.305704 1.106061 4.763262 5.579327 6.446714 5.984665 2.467091 3.192554 3.806789 2.604775 5.117991 5.382616 4.349176 3.850230 3.807697 5.352809 1.783487 1.790834 0.000000 5.592352 8.922556 10.047080 7.722030 4.246412 2.205038 2.752561 3.520653 5.197780 4.776758 4.790385 1.106201 6.763263 7.909815 8.802202 4.768480 2.533362 3.007976 2.485452 3.888988 3.688469 5.114151 6.196863 4.744860 5.577756 4.694989 5.885142 4.638115 0.000000 5.086002 8.349951 9.824950 7.624561 4.281951 2.199342 2.820954 2.810944 4.738551 4.321849 5.252630 1.107456 5.944944 7.187855 8.488008 4.828744 3.094944 2.538553 3.146202 2.714551 2.943206 4.324889 5.789482 4.697207 4.961519 5.178593 6.256180 5.434062 1.786442 0.000000 5.315975 8.445399 9.810367 7.535451 4.838943 2.205461 3.506221 2.804978 5.372129 4.151417 5.348961 1.106099 6.298160 7.257543 8.491604 5.627974 2.500924 3.752650 3.732695 3.291727 2.440441 5.266586 6.466993 4.202495 4.654402 4.936494 6.401188 5.488026 1.788634 1.787770 0.000000 2.128785 2.647168 4.444991 3.440649 4.014459 5.238329 4.944799 4.281789 2.477122 3.412599 4.720064 6.521694 1.105699 2.165552 3.251492 4.429617 5.686182 4.922159 5.958385 3.950204 5.079672 2.570891 2.269122 4.201299 3.532632 4.812287 4.535574 5.782659 7.302220 6.466335 7.042624 0.000000 2.157524 3.455214 5.586586 4.274792 4.331595 4.556599 4.741477 3.237661 2.942996 2.646715 5.149638 5.629825 1.115866 2.198742 4.240940 5.011414 5.101729 4.658737 5.845168 2.806116 3.769930 2.746136 3.376763 3.679504 2.428984 4.972836 5.311371 6.182743 6.577896 5.508543 5.949721 1.786044 0.000000 2.668599 2.154438 3.981074 2.874939 5.206040 5.428993 5.889004 4.217028 4.114925 2.826157 5.237324 6.719150 2.182571 1.116640 2.714109 6.077157 5.427287 6.278232 6.855889 4.488393 4.491649 4.606526 4.360320 3.184908 2.164927 4.670273 5.173711 6.295412 7.597637 7.004838 6.804040 3.060604 2.681553 0.000000 3.442946 2.081820 4.396403 3.965568 5.998463 6.407215 6.694577 5.058458 4.604445 3.951339 6.368949 7.596882 2.159609 1.106721 3.285158 6.697214 6.663632 6.812891 7.750840 4.936853 5.374355 4.774167 4.670389 4.636174 3.297927 6.022053 6.233558 7.468243 8.544027 7.638131 7.756763 2.635992 2.327149 1.784693 0.000000 5.422770 2.468189 1.019094 3.264057 7.195383 8.686202 8.517030 7.886588 6.184259 6.410491 6.832489 10.189406 4.929527 3.920646 2.051432 7.591835 8.566768 8.946270 9.290250 8.075183 8.479580 6.904126 5.579302 6.467696 6.246062 6.685229 6.047812 7.775399 10.846002 10.505491 10.532482 4.757385 5.887614 4.320551 4.390663 0.000000 5.153916 3.200705 1.019219 2.607352 6.371000 8.139642 7.800702 7.635441 5.666992 6.193106 5.765449 9.684502 5.124215 4.496787 2.103223 6.667253 7.913842 8.346334 8.417061 7.935016 8.344507 6.556208 4.984092 6.055843 6.309365 5.737140 4.839731 6.578026 10.189804 10.097384 10.119703 4.922453 6.212162 4.781980 5.277968 1.744655 0.000000 3.585908 3.301844 2.562811 1.018990 4.641780 6.003588 5.888755 5.664618 4.278464 4.239480 3.750691 7.532652 4.188635 3.846175 2.101086 5.226704 5.593496 6.640145 6.444955 6.219683 6.311125 5.332847 4.022487 3.803666 4.522127 3.424533 3.067835 4.568480 7.991593 8.107768 7.885935 4.431988 5.234257 3.666458 4.901487 3.557652 2.533610 0.000000 1.779741 2.680014 3.305033 1.053720 3.380045 4.618930 4.535540 4.069201 2.668933 2.654881 3.029993 6.150227 2.497475 2.617122 2.096621 4.112130 4.468648 5.142249 5.303847 4.486513 4.807074 3.647351 2.642520 2.584136 3.029035 2.732392 2.684804 4.089039 6.746282 6.581292 6.552457 2.880186 3.506162 2.574456 3.721175 4.120487 3.583729 1.816203 0.000000 C11H24N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.14449999999994 AuxInfo=1/0/N:12,11,8,14,10,13,7,9,6,5,15,3,4,2,1/E:(12,13)/CRV:11.3,14.2/rA:39NN2NNCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1s5;s1s8;s5;s6;s1;s2s13;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1794169 0.3012177 0.2680223 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= 9591 NPrTT= 47358 LenC2= 8907 LenP2D= 29245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.44D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 194 194 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -651.302473792794 -651.370746225292 -0.068272432498 -651.615290921005 -0.244544695712 -651.575720647660 0.039570273345 -651.672075327253 -0.096354679593 -651.673890343906 -0.001815016653 -651.674015485374 -0.000125141469 -651.674024472421 -0.000008987047 -651.674005910629 0.000018561792 -651.674006619517 -0.000000708888 -651.674006571446 0.000000048071 -651.674006695397 -0.000000123951 -651.674006697809 -0.000000002412 -651.674006698000 -0.000000000191 -651.674006697994 0.000000000006 -651.674006698010 -0.000000000016 -651.674006698 16 6.482559457611e+02 -3.707449892286e+03 1.311454237599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 939524096 MDV= 745310594 LenX= 745310594 LenY= 745270949 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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=198026029. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 1.73D+02 7.22D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 4.18D+01 2.06D+00. 117 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 9.69D-02 3.17D-02. 117 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 3.82D-05 4.65D-04. 48 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 2.30D-09 4.26D-06. 3 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 1.21D-13 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 519 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.011 -5.984 148.332 -1.215 -6.113 116.917 241.531 -7.340 259.351 -2.488 -23.060 208.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2701.200S Sat Nov 4 17:55:35 2017 -13.99488 -13.98077 -13.96747 -13.92853 -9.96671 -9.91800 -9.91756 -9.91027 -9.90534 -9.90102 -9.89786 -9.89276 -9.89004 -9.88277 -9.88255 -0.86011 -0.83420 -0.76482 -0.75218 -0.73888 -0.70998 -0.66169 -0.63973 -0.61098 -0.60001 -0.56857 -0.54324 -0.50543 -0.49177 -0.48135 -0.46454 -0.45287 -0.43519 -0.43103 -0.41378 -0.39633 -0.39501 -0.38465 -0.37608 -0.36833 -0.36318 -0.35605 -0.34197 -0.33882 -0.33163 -0.32611 -0.31663 -0.31251 -0.30306 -0.29358 -0.28920 -0.28161 -0.27527 -0.26716 -0.26171 -0.19338 -0.17684 -0.16098 -0.15322 0.03718 0.06252 0.07221 0.08095 0.08835 0.09451 0.09712 0.10451 0.10981 0.11933 0.12524 0.12664 0.12945 0.13407 0.13882 0.14351 0.14594 0.15242 0.15746 0.16503 0.17398 0.17416 0.18070 0.18319 0.18918 0.19098 0.19843 0.20379 0.21529 0.21895 0.22398 0.23052 0.23696 0.24429 0.24898 0.25985 0.27265 0.27513 0.28494 0.28625 0.29499 0.29825 0.31622 0.31958 0.33603 0.34425 0.34618 0.35175 0.35498 0.36858 0.37005 0.37515 0.38174 0.39320 0.40013 0.40785 0.42722 0.43716 0.44095 0.45199 0.45441 0.47027 0.47280 0.48951 0.49521 0.50069 0.51225 0.52109 0.54037 0.55230 0.56173 0.57848 0.58975 0.59326 0.61366 0.65044 0.68366 0.70807 0.71723 0.73343 0.76066 0.78057 0.81753 0.82685 0.86992 0.87689 0.89717 0.91480 0.93328 0.94041 0.95726 0.96807 0.98254 0.99191 1.00237 1.02237 1.02864 1.04230 1.06143 1.06930 1.08419 1.10100 1.11137 1.11394 1.11980 1.14020 1.15501 1.15723 1.17319 1.19215 1.21057 1.22509 1.25407 1.26110 1.28877 1.31099 1.35362 1.37394 1.44662 1.46078 1.47222 1.51573 1.56130 1.65515 22.42345 22.47054 22.54575 22.56130 22.58951 22.63427 22.64682 22.66126 22.67804 22.69486 22.71053 31.46875 31.53596 31.56612 31.59991 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.179873 -0.121747 -0.633379 -0.689123 -0.029416 -0.023694 -0.446705 -0.387851 -0.400452 -0.410938 -0.740762 -0.744504 -0.370989 -0.473054 0.206473 0.189158 0.204924 0.193806 0.193846 0.201880 0.194256 0.193730 0.226025 0.202937 0.213074 0.217923 0.220468 0.211504 0.214300 0.210008 0.214347 0.236047 0.198651 0.193002 0.211665 0.312322 0.282016 0.276378 0.433745 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 N N N N C C C C C C C C C C C -0.179873 -0.121747 -0.039040 0.021000 0.159742 0.181230 -0.059054 0.008285 0.019303 0.005074 -0.090866 -0.105848 0.063709 -0.068387 0.206473 0.00000 1.20551266e+00 7.96683176e-01 -4.57908808e-02 1.78011435e+02 -5.98418868e+00 1.48331719e+02 -1.21491639e+00 -6.11273476e+00 1.16917386e+02 -7.2409 -2.7438 -0.0006 0.0005 0.0007 5.5352 33.9016 47.7728 74.4639 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8530 47.4437 74.4435 116.1623 137.4219 150.6995 180.4095 203.1056 214.2713 217.5775 236.9723 255.2949 273.4629 277.1647 307.5755 344.9305 377.3067 379.9231 416.0202 418.8535 429.0766 449.7073 459.5726 498.0985 549.6912 561.2600 603.8945 611.4006 679.0693 733.2840 759.1343 800.3163 803.2735 853.1841 889.2762 911.9060 924.0086 936.9824 947.4397 964.5831 976.9665 977.9216 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