Gaussian 09 GINC-KIMIK2119 CBGUSER 000117815 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13779999999997 0 1 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,13,14,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/rA:41NNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s3s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s13;s13;s14;s14;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10977.inp" -scrdir="/scratch/" chk=000117815.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117815 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 4 32 33 13 38 39 14 40 41 5 6 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 34 35 36 37 1.4635 1.0187 1.0186 1.4591 1.0191 1.0193 1.4581 1.0193 1.0192 1.542 1.5422 1.0969 1.5347 1.0975 1.0982 1.5346 1.0985 1.0981 1.5311 1.0963 1.095 1.53 1.097 1.0961 1.5321 1.0971 1.0971 1.5311 1.0967 1.0966 1.5284 1.0978 1.0978 1.5278 1.0974 1.0975 1.0951 1.0954 1.0953 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 32 13 13 38 14 14 40 1 1 1 5 5 6 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 14 14 30 2 2 2 11 11 34 3 3 3 12 12 36 1 1 1 2 2 2 3 3 3 4 4 4 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 32 33 33 38 39 39 40 41 41 5 6 15 6 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 11 34 35 34 35 35 12 36 37 36 37 37 109.9294 110.052 105.1932 109.3298 109.6769 106.2746 109.686 109.3653 106.2802 109.9184 111.4052 108.2985 109.8086 108.8781 108.4717 113.2067 109.086 109.6391 108.9187 109.1264 106.6515 116.03 109.3136 108.3689 108.3907 108.1637 106.1274 111.0827 109.7075 110.873 109.8068 107.8371 107.4471 113.5397 108.8489 109.6789 109.2902 108.3621 106.9108 113.4384 109.4402 109.0457 108.9079 109.0254 106.7674 111.223 109.4057 109.5702 109.6683 109.6858 107.1996 113.2834 108.8117 108.8837 109.6635 109.2811 106.7033 111.1837 109.4556 109.4247 109.9025 109.676 107.1077 110.1898 109.1418 109.4542 110.0642 110.1543 107.7923 110.3229 108.9771 109.3827 110.1365 110.2273 107.7425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 32 32 32 33 33 33 38 38 38 39 39 39 40 40 40 41 41 41 1 1 1 6 6 6 15 15 15 1 1 1 5 5 5 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 6 15 5 6 15 11 34 35 11 34 35 12 36 37 12 36 37 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 2 34 35 2 34 35 2 34 35 3 36 37 3 36 37 3 36 37 178.8896 56.9389 -62.2746 -65.7001 172.3492 53.1357 -176.9206 62.111 -55.6405 -60.7633 178.2684 60.5168 60.6638 -178.3005 -60.7456 176.8534 -62.1109 55.444 57.9792 179.4212 -64.1286 -179.1249 -57.6828 58.7674 -60.4999 60.9421 177.3923 -59.7225 63.1797 178.4261 178.2632 -58.8346 56.4118 59.3878 -177.71 -62.4636 -179.0088 59.4005 -59.1178 59.4551 -62.1356 179.3461 -56.6151 -178.2058 63.2759 -176.8735 -54.9034 61.7453 59.7418 -178.2882 -61.6394 -54.9133 67.0568 -176.2945 178.9407 57.1002 -59.3544 -59.5267 178.6328 62.1782 57.2595 -64.581 178.9644 179.8426 58.5367 -58.7191 58.1182 -63.1877 179.5564 -58.0425 -179.3485 63.3957 176.8481 -60.9033 55.0367 -61.015 61.2335 177.1736 55.1319 177.3804 -66.6795 -178.5178 59.8745 -57.215 -57.3656 -178.9732 63.9372 60.1114 -61.4962 -178.5858 179.8921 -59.693 59.0303 58.119 178.5339 -62.7427 -58.5191 61.8957 -179.3809 179.1183 58.7766 -59.9754 -59.5352 -179.8768 61.3712 57.9626 -62.379 178.8689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 46735 LenC2= 7694 LenP2D= 24314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.05D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00272 0.00301 0.00317 0.00336 0.00344 0.00356 0.00367 0.00384 0.00396 0.00396 0.00860 0.00917 0.01722 0.03083 0.03104 0.03372 0.03446 0.03465 0.03480 0.03489 0.03492 0.03499 0.03533 0.04235 0.04333 0.04556 0.04759 0.04777 0.04806 0.04814 0.04820 0.04824 0.04826 0.04839 0.05036 0.05626 0.05688 0.06072 0.08367 0.08380 0.08419 0.08420 0.08428 0.08477 0.08580 0.08679 0.09112 0.09327 0.12181 0.12241 0.12262 0.12265 0.12278 0.12288 0.12389 0.12459 0.12695 0.12851 0.15905 0.15965 0.16001 0.16004 0.16024 0.16209 0.17804 0.18218 0.21726 0.21813 0.21898 0.21907 0.21912 0.21924 0.21956 0.22411 0.23096 0.23255 0.28422 0.28961 0.29003 0.29234 0.29289 0.29389 0.29524 0.29611 0.29836 0.31366 0.33553 0.33868 0.33893 0.33927 0.33939 0.33962 0.33970 0.33997 0.34003 0.34021 0.34026 0.34051 0.34058 0.34067 0.34099 0.34164 0.34182 0.34215 0.34242 0.34297 0.34411 0.36476 0.37123 0.39668 0.44456 0.44475 0.44511 0.44533 0.44753 0.45558 RFO step: Lambda=-1.60934137D-07. 1 2 3 0.00099987 0.00000113 0.00000000 0.00000102 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.80043 1.93637 1.93634 2.79340 1.93660 1.93825 2.79338 1.93824 1.93659 2.92405 2.92375 2.12182 2.92143 2.09737 2.09458 2.92144 2.09470 2.09732 2.92155 2.09876 2.09822 2.92152 2.09877 2.09839 2.91864 2.09795 2.09839 2.91879 2.09833 2.09791 2.91395 2.10064 2.09250 2.91404 2.10058 2.09244 2.09312 2.11502 2.09311 2.11502 1.98890 1.98930 1.94545 1.99846 1.98182 1.94923 1.98192 1.99850 1.94927 1.91303 1.91275 1.95900 1.93367 1.87244 1.87260 1.99896 1.88789 1.89035 1.89584 1.91353 1.87324 1.99949 1.89055 1.88764 1.91372 1.89573 1.87259 1.97017 1.91034 1.92115 1.90539 1.89073 1.86288 1.97038 1.91027 1.92169 1.90546 1.89050 1.86231 1.97457 1.90481 1.90376 1.91430 1.90803 1.85449 1.97431 1.90373 1.90497 1.90811 1.91426 1.85462 1.97440 1.90591 1.92584 1.90492 1.88975 1.85939 1.97426 1.90586 1.92581 1.90492 1.88984 1.85954 1.93353 1.88332 1.98832 1.90025 1.89460 1.86086 1.93363 1.88327 1.98834 1.90023 1.89454 1.86087 3.06622 0.94063 -1.13817 -0.95701 -3.08260 1.12178 2.97338 0.89474 -1.16779 -1.04246 -3.12110 1.09957 1.04336 3.12200 -1.09867 -2.97229 -0.89365 1.16887 1.11537 -3.05106 -1.02602 -3.05481 -0.93806 1.08698 -1.01600 1.10075 3.12579 -1.11900 1.02316 3.04741 3.05102 -1.09001 0.93424 1.01231 -3.12872 -1.10447 3.03566 0.90969 -1.13260 0.92328 -1.20269 3.03821 -1.11873 3.03849 0.99620 -3.03381 -0.90765 1.13422 1.11980 -3.03723 -0.99536 -0.92147 1.20468 -3.03663 3.13909 1.00269 -1.01648 -1.01533 3.13145 1.11228 1.00699 -1.12941 3.13460 -3.13860 1.01709 -1.00231 1.01572 -1.11178 -3.13118 -1.00583 -3.13334 1.13045 3.13495 -1.02318 1.01498 -1.01714 1.10792 -3.13711 1.00974 3.13479 -1.11023 -3.13429 1.02397 -1.01432 -1.00924 -3.13417 1.11073 1.01781 -1.10712 3.13777 -3.13982 -1.07142 0.94785 1.01775 3.08615 -1.17777 -0.99965 1.06875 3.08802 3.14043 1.07205 -0.94719 -1.01730 -3.08568 1.17827 1.00033 -1.06805 -3.08729 0.00007 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00004 0.00005 -0.00004 -0.00003 0.00004 -0.00003 -0.00004 0.00004 -0.00004 -0.00003 0.00001 0.00006 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00005 0.00000 0.00000 0.00002 0.00003 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-0.00005 -0.00017 0.00059 0.00045 0.00056 0.00065 0.00051 0.00062 0.00034 0.00020 0.00031 -0.00080 -0.00085 -0.00071 -0.00100 -0.00105 -0.00091 -0.00091 -0.00096 -0.00082 0.00024 0.00022 0.00018 0.00041 0.00040 0.00036 0.00028 0.00027 0.00023 0.00007 0.00000 0.00010 0.00008 0.00001 0.00011 -0.00011 -0.00018 -0.00009 -0.00009 -0.00017 -0.00002 -0.00002 -0.00010 0.00005 -0.00007 -0.00014 0.00001 0.00047 0.00047 0.00048 0.00054 0.00054 0.00055 0.00051 0.00051 0.00052 -0.00053 -0.00054 -0.00054 -0.00050 -0.00051 -0.00051 -0.00053 -0.00055 -0.00054 -0.00035 -0.00027 -0.00026 -0.00040 -0.00031 -0.00030 -0.00029 -0.00020 -0.00019 0.00028 0.00020 0.00021 0.00036 0.00028 0.00029 0.00018 0.00009 0.00010 0.00044 0.00005 0.00007 0.00030 0.00005 0.00006 0.00028 0.00005 0.00004 -0.00011 0.00009 -0.00005 -0.00012 0.00001 0.00001 -0.00008 -0.00007 0.00000 -0.00002 0.00003 0.00012 0.00001 0.00000 0.00002 -0.00008 0.00001 0.00000 -0.00015 0.00006 0.00005 0.00002 0.00000 -0.00003 -0.00005 0.00005 0.00001 0.00002 -0.00007 0.00003 -0.00007 -0.00047 -0.00058 0.00002 -0.00059 -0.00042 -0.00003 -0.00042 -0.00059 -0.00001 -0.00036 -0.00031 -0.00024 0.00044 0.00031 0.00020 0.00002 0.00012 -0.00025 0.00002 0.00013 -0.00004 -0.00026 -0.00032 0.00022 0.00008 0.00002 0.00030 0.00013 -0.00003 0.00027 0.00002 -0.00005 -0.00036 -0.00009 -0.00001 0.00009 0.00001 0.00003 -0.00003 -0.00008 0.00006 -0.00007 0.00005 0.00010 -0.00005 0.00012 -0.00004 -0.00002 0.00003 0.00005 -0.00016 0.00002 -0.00001 0.00013 0.00000 -0.00016 0.00001 0.00011 0.00003 0.00015 0.00001 -0.00020 -0.00011 -0.00014 -0.00019 -0.00010 0.00012 0.00024 0.00009 -0.00020 -0.00017 -0.00011 0.00014 0.00028 0.00008 0.00368 0.00357 0.00368 0.00272 0.00261 0.00272 -0.00094 -0.00089 -0.00081 -0.00196 -0.00190 -0.00183 0.00170 0.00165 0.00157 0.00072 0.00067 0.00059 0.00080 0.00092 0.00081 0.00045 0.00058 0.00046 0.00111 0.00123 0.00112 0.00047 0.00014 0.00045 0.00084 0.00052 0.00083 0.00011 -0.00021 0.00010 -0.00058 -0.00066 -0.00037 -0.00075 -0.00084 -0.00054 -0.00079 -0.00088 -0.00058 -0.00005 -0.00011 -0.00010 0.00049 0.00043 0.00045 0.00007 0.00002 0.00003 0.00018 0.00013 0.00020 0.00024 0.00019 0.00026 -0.00021 -0.00025 -0.00019 -0.00024 -0.00033 -0.00010 -0.00017 -0.00026 -0.00003 -0.00016 -0.00025 -0.00002 0.00026 0.00026 0.00035 0.00031 0.00032 0.00040 0.00033 0.00034 0.00042 -0.00062 -0.00072 -0.00069 -0.00057 -0.00067 -0.00065 -0.00072 -0.00082 -0.00080 -0.00038 -0.00063 -0.00032 -0.00038 -0.00063 -0.00033 -0.00031 -0.00056 -0.00025 -0.00007 0.00017 -0.00015 0.00004 0.00028 -0.00003 -0.00019 0.00005 -0.00026 2.80087 1.93642 1.93640 2.79370 1.93665 1.93831 2.79366 1.93830 1.93663 2.92393 2.92384 2.12177 2.92130 2.09738 2.09458 2.92136 2.09463 2.09732 2.92153 2.09879 2.09833 2.92153 2.09876 2.09842 2.91856 2.09796 2.09840 2.91863 2.09838 2.09795 2.91397 2.10064 2.09246 2.91398 2.10063 2.09245 2.09314 2.11495 2.09313 2.11495 1.98843 1.98872 1.94547 1.99786 1.98140 1.94919 1.98150 1.99791 1.94925 1.91266 1.91244 1.95877 1.93410 1.87276 1.87279 1.99898 1.88801 1.89011 1.89586 1.91366 1.87320 1.99924 1.89023 1.88786 1.91380 1.89575 1.87289 1.97029 1.91031 1.92142 1.90540 1.89068 1.86252 1.97030 1.91026 1.92178 1.90546 1.89052 1.86228 1.97449 1.90487 1.90369 1.91435 1.90813 1.85444 1.97443 1.90368 1.90495 1.90814 1.91431 1.85445 1.97442 1.90591 1.92598 1.90492 1.88960 1.85940 1.97437 1.90589 1.92596 1.90493 1.88964 1.85944 1.93339 1.88313 1.98822 1.90037 1.89484 1.86095 1.93343 1.88311 1.98823 1.90037 1.89482 1.86095 3.06990 0.94420 -1.13449 -0.95429 -3.08000 1.12450 2.97243 0.89385 -1.16860 -1.04442 -3.12300 1.09774 1.04506 3.12365 -1.09710 -2.97156 -0.89298 1.16946 1.11617 -3.05014 -1.02521 -3.05436 -0.93748 1.08745 -1.01489 1.10198 3.12691 -1.11853 1.02330 3.04786 3.05186 -1.08949 0.93507 1.01242 -3.12893 -1.10437 3.03508 0.90902 -1.13297 0.92252 -1.20353 3.03766 -1.11952 3.03761 0.99562 -3.03386 -0.90776 1.13412 1.12029 -3.03680 -0.99491 -0.92140 1.20470 -3.03660 3.13927 1.00283 -1.01628 -1.01510 3.13164 1.11254 1.00678 -1.12966 3.13441 -3.13883 1.01676 -1.00241 1.01555 -1.11204 -3.13121 -1.00599 -3.13358 1.13043 3.13521 -1.02291 1.01533 -1.01683 1.10824 -3.13670 1.01007 3.13513 -1.10981 -3.13490 1.02325 -1.01501 -1.00981 -3.13484 1.11008 1.01709 -1.10794 3.13698 -3.14020 -1.07205 0.94752 1.01737 3.08552 -1.17809 -0.99996 1.06820 3.08777 3.14037 1.07222 -0.94733 -1.01725 -3.08540 1.17824 1.00014 -1.06800 -3.08755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000016 0.004992 0.001000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.517212e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 4 32 33 13 38 39 14 40 41 5 6 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 34 35 36 37 1.4819 1.0247 1.0247 1.4782 1.0248 1.0257 1.4782 1.0257 1.0248 1.5473 1.5472 1.1228 1.546 1.1099 1.1084 1.546 1.1085 1.1099 1.546 1.1106 1.1103 1.546 1.1106 1.1104 1.5445 1.1102 1.1104 1.5446 1.1104 1.1102 1.542 1.1116 1.1073 1.542 1.1116 1.1073 1.1076 1.1192 1.1076 1.1192 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 32 13 13 38 14 14 40 1 1 1 5 5 6 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 14 14 30 2 2 2 11 11 34 3 3 3 12 12 36 1 1 1 2 2 2 3 3 3 4 4 4 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 32 33 33 38 39 39 40 41 41 5 6 15 6 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 11 34 35 34 35 35 12 36 37 36 37 37 113.9554 113.9785 111.4663 114.5032 113.55 111.6826 113.5557 114.5054 111.6847 109.6084 109.5924 112.2426 110.7909 107.283 107.2919 114.5319 108.1684 108.3093 108.6236 109.6373 107.3285 114.5625 108.3206 108.1538 109.6482 108.6174 107.2915 112.8822 109.4544 110.0737 109.1706 108.331 106.7351 112.8946 109.4506 110.1046 109.1745 108.3174 106.7025 113.1346 109.1373 109.0772 109.6814 109.3223 106.2544 113.1195 109.0755 109.1467 109.3265 109.6789 106.2618 113.1247 109.2008 110.3427 109.1439 108.2747 106.5352 113.1169 109.1976 110.3405 109.1438 108.2801 106.5439 110.7833 107.9063 113.9224 108.8765 108.5525 106.6192 110.7887 107.9036 113.9234 108.8752 108.5491 106.6199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 32 32 32 33 33 33 38 38 38 39 39 39 40 40 40 41 41 41 1 1 1 6 6 6 15 15 15 1 1 1 5 5 5 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 4 4 4 4 4 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 6 15 5 6 15 11 34 35 11 34 35 12 36 37 12 36 37 7 16 17 7 16 17 7 16 17 8 18 19 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179.7812 -179.8983 -61.3878 54.3077 58.3128 176.8234 -67.4812 -57.2755 61.2351 176.9306 179.9336 61.4239 -54.2698 -58.2868 -176.7964 67.5098 57.3148 -61.1949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13779999999997 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,13,14,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/rA:41NNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s3s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s13;s13;s14;s14;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.748045 0.000000 7.846221 15.135551 0.000000 1.463533 7.578463 7.584839 0.000000 2.461198 6.325187 8.843514 1.542029 0.000000 2.483525 8.843306 6.326895 1.542226 2.523516 0.000000 2.970308 5.010681 10.143186 2.568701 1.534696 3.913234 0.000000 3.069969 10.176310 4.976683 2.609688 3.937396 1.534555 5.173068 0.000000 4.373394 3.829840 11.370136 3.918092 2.527891 5.049993 1.531142 6.449728 0.000000 4.500119 11.403971 3.808663 3.966837 5.082039 2.563434 6.461144 1.530007 7.603419 0.000000 5.353018 2.450386 12.692651 5.128424 3.911772 6.415123 2.560872 7.728272 1.532133 8.976302 0.000000 5.442257 12.693751 2.450980 5.135184 6.416427 3.912369 7.696046 2.526094 8.941880 1.531083 10.248214 0.000000 6.755344 1.459109 13.923726 6.445923 5.083673 7.604293 3.926806 9.001592 2.556313 10.152787 1.528408 11.496754 0.000000 6.845667 13.924627 1.458065 6.452336 7.604199 5.086665 8.973767 3.883209 10.123156 2.523645 11.496436 1.527757 12.669214 0.000000 2.086442 7.689984 7.655381 1.096920 2.162329 2.157238 2.807754 2.844766 4.221995 4.244015 5.280118 5.252383 6.646614 6.616255 0.000000 3.403085 6.490083 8.886595 2.165470 1.097540 2.728652 2.156880 4.173381 2.751617 5.130076 4.189556 6.524254 5.180909 7.598287 2.489195 0.000000 2.743705 6.479475 8.970104 2.173075 1.098210 2.746269 2.160052 4.206896 2.732358 5.188758 4.166772 6.584676 5.177296 7.679819 3.070331 1.761089 0.000000 2.758381 8.938667 6.522080 2.169283 2.741988 1.098499 4.185380 2.150633 5.141442 2.791337 6.558859 4.202315 7.652076 5.219593 3.064140 3.049000 2.505977 0.000000 3.413128 8.897095 6.470189 2.156736 2.707403 1.098054 4.146454 2.147356 5.105591 2.750155 6.527423 4.172966 7.604537 5.162876 2.482893 2.450044 3.027679 1.755714 0.000000 3.325359 5.136826 10.227970 2.809779 2.166052 4.219571 1.096264 5.322247 2.164193 6.665492 2.807063 7.804870 4.212079 9.124906 2.603249 2.500020 3.067408 4.734461 4.355451 0.000000 2.646288 5.109407 10.314770 2.824964 2.179896 4.246369 1.095036 5.361076 2.137910 6.726633 2.758291 7.869020 4.199166 9.208825 3.168691 3.074238 2.527536 4.421603 4.722663 1.766564 0.000000 3.366893 10.259889 5.079351 2.815490 4.222585 2.155463 5.290048 1.097007 6.643032 2.157150 7.827905 2.744849 9.151639 4.156383 2.609279 4.371776 4.736415 3.053762 2.510069 5.210490 5.530043 0.000000 2.778252 10.351363 5.083103 2.879264 4.284497 2.165420 5.376666 1.096072 6.716829 2.144499 7.909697 2.729500 9.239721 4.155606 3.229432 4.760171 4.448671 2.488611 3.057298 5.593601 5.340228 1.761905 0.000000 4.513511 4.133824 11.431601 4.181542 2.739673 5.135067 2.160131 6.584945 1.097094 7.640959 2.154165 9.027629 2.800909 10.143793 4.728775 3.063958 2.484666 4.989416 5.254809 3.067614 2.492308 6.949464 6.789434 0.000000 4.960321 4.107833 11.395700 4.197518 2.751637 5.148829 2.155056 6.589497 1.097076 7.628001 2.155665 9.011941 2.757075 10.110714 4.394020 2.518847 3.054860 5.304487 4.967164 2.500234 3.045048 6.732454 7.023030 1.761146 0.000000 5.060168 11.421244 4.089464 4.230355 5.164214 2.795791 6.584557 2.158392 7.622807 1.096688 9.033954 2.162691 10.132337 2.742752 4.394554 4.976408 5.341201 3.131448 2.530520 6.724845 7.016914 2.503782 3.052895 7.711127 7.489310 0.000000 4.680242 11.491484 4.113248 4.265477 5.206061 2.799724 6.644055 2.160440 7.676565 1.096615 9.093481 2.162860 10.200503 2.764872 4.782333 5.313460 5.078498 2.578861 3.072654 7.016200 6.857238 3.063621 2.493273 7.556384 7.741946 1.765371 0.000000 5.183489 2.686125 12.823359 5.265116 4.207633 6.618952 2.803440 7.852873 2.153412 9.161804 1.097753 10.373476 2.161075 11.672098 5.493486 4.728828 4.357228 6.699707 6.903757 3.163105 2.551037 7.996164 7.881745 2.478676 3.056633 9.347070 9.237321 0.000000 5.526123 2.683389 12.754744 5.236844 4.191146 6.599804 2.759042 7.818047 2.154356 9.120424 1.097773 10.322361 2.156200 11.612069 5.157895 4.383068 4.694130 6.915966 6.665654 2.555593 3.041226 7.763027 8.039953 3.056197 2.518314 9.139895 9.365163 1.761501 0.000000 5.278366 12.821791 2.701986 5.273036 6.626465 4.197262 7.825497 2.761914 9.125007 2.160486 10.374352 1.097376 11.671153 2.163266 5.469870 6.906461 6.730231 4.377518 4.704056 7.986153 7.845579 3.085722 2.508438 9.164391 9.322771 3.067135 2.500361 10.383616 10.482083 0.000000 5.592300 12.739030 2.686255 5.223136 6.576950 4.180588 7.754178 2.740229 9.062501 2.160150 10.302025 1.097456 11.594121 2.160441 5.108824 6.637594 6.917515 4.715721 4.360840 7.707979 7.962177 2.500988 3.040761 9.277612 9.099377 2.515851 3.066968 10.459319 10.259025 1.765558 0.000000 1.018684 8.677047 7.168768 2.048417 3.354510 2.666937 3.910737 2.694210 5.358348 4.137359 6.295118 4.834473 7.727668 6.297287 2.391331 4.184281 3.666096 3.048978 3.669046 4.108193 3.578255 2.899159 2.154255 5.531208 5.908331 4.831823 4.417871 6.098535 6.387036 4.555079 4.928201 0.000000 1.018573 7.137493 8.707300 2.049798 2.709701 3.368092 2.650710 3.960731 4.083688 5.440514 4.811959 6.319128 6.283032 7.761869 2.336216 3.691442 3.135787 3.711370 4.181922 2.868691 2.093175 4.071095 3.669144 4.358891 4.788726 5.958940 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1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.15941 0.83094 0.84105 0.83263 0.95194 0.92078 1.18787 0.15146 0.17192 0.53679 1.15942 0.83097 0.84748 0.78693 0.91792 0.94526 1.19524 0.15362 0.15965 0.52216 1.15942 0.83097 0.84736 0.78668 0.91840 0.94466 1.19588 0.15359 0.15862 0.52410 1.17435 0.81408 0.73101 0.56502 0.89291 0.80587 0.89418 0.07557 0.01486 0.11747 1.17428 0.81413 0.72635 0.60518 0.86169 0.88768 0.92115 0.04062 0.16167 0.21421 1.17427 0.81413 0.72527 0.60837 0.86199 0.88947 0.92108 0.04085 0.16809 0.21658 1.17425 0.81419 0.72372 0.61218 0.86926 0.89397 0.91391 0.05867 0.15527 0.19623 1.17426 0.81418 0.72366 0.61112 0.86959 0.89112 0.91520 0.05373 0.15566 0.19401 1.17426 0.81420 0.72420 0.60786 0.86548 0.89149 0.91633 0.04512 0.15550 0.19644 1.17426 0.81420 0.72443 0.60768 0.86596 0.89040 0.91833 0.04648 0.15012 0.20102 1.17427 0.81420 0.72669 0.59466 0.86530 0.88462 0.92510 0.05810 0.14078 0.18479 1.17427 0.81420 0.72693 0.59455 0.86545 0.88443 0.92556 0.05820 0.13702 0.18543 1.17430 0.81426 0.73310 0.60673 0.81941 0.89761 0.92905 0.06005 0.16251 0.24722 1.17430 0.81425 0.73311 0.60729 0.82020 0.89843 0.92755 0.06073 0.16400 0.24772 0.52617 0.27239 0.51850 0.28952 0.51581 0.26603 0.51596 0.26655 0.51800 0.29300 0.51962 0.27563 0.52079 0.28024 0.51944 0.27904 0.52089 0.28576 0.51925 0.28038 0.51912 0.28605 0.51885 0.28306 0.51910 0.27909 0.51915 0.29567 0.51591 0.26592 0.51918 0.29265 0.51585 0.26355 0.51199 0.23337 0.51211 0.23252 0.52151 0.26126 0.52448 0.28794 0.52165 0.26025 0.52459 0.28675 0.51261 0.22812 0.51121 0.24080 0.51127 0.24098 0.51266 0.22800 -0.2378 -0.3580 -1.8249 1.8748 -86.2148 -86.1487 -95.9898 -0.2698 0.2590 0.5589 3.2363 3.3024 -6.5387 -0.2698 0.2590 0.5589 -5.8955 11.2813 2.0824 -0.5781 -38.1051 -213.1631 0.7662 -4.8321 6.1860 0.6712 -10753.1034 -381.9102 -197.2806 -7.6696 -9.8756 0.1067 -9.0170 2.0523 3.1761 -1881.3371 -2185.2544 -110.5977 -101.3291 1.0738 -0.2637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13779999999997 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,13,14,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/rA:41NNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s3s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s13;s13;s14;s14;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.943516 0.000000 7.946479 15.255309 0.000000 1.481923 7.664054 7.664236 0.000000 2.475761 6.410944 8.941751 1.547338 0.000000 2.475387 8.942048 6.411108 1.547181 2.547071 0.000000 3.068732 5.065138 10.242475 2.602044 1.545952 3.952490 0.000000 3.070943 10.242742 5.065074 2.602363 3.952632 1.545958 5.195288 0.000000 4.514869 3.872829 11.486020 3.972338 2.576595 5.115070 1.546019 6.497165 0.000000 4.516967 11.486192 3.872904 3.972487 5.114791 2.576771 6.496971 1.546002 7.664974 0.000000 5.508277 2.486051 12.790057 5.178909 3.959276 6.477538 2.579124 7.762659 1.544478 9.026311 0.000000 5.510913 12.790040 2.486161 5.179002 6.477266 3.959316 7.762357 2.578949 9.026157 1.544555 10.318022 0.000000 6.923188 1.478203 14.040457 6.514227 5.152210 7.687565 3.958296 9.058797 2.575620 10.226792 1.541997 11.585906 0.000000 6.925842 14.040392 1.478194 6.514291 7.687120 5.152372 9.058423 3.958152 10.226561 2.575607 11.585836 1.542042 12.779056 0.000000 2.171752 7.690718 7.689026 1.122817 2.165016 2.164998 2.811291 2.810186 4.208371 4.207210 5.254106 5.252430 6.633090 6.631371 0.000000 3.421787 6.546998 8.919981 2.167272 1.109880 2.714125 2.172026 4.149759 2.754158 5.101926 4.208868 6.522242 5.214435 7.611517 2.489344 0.000000 2.694312 6.639465 9.123108 2.168037 1.108403 2.785705 2.184089 4.254619 2.857954 5.275829 4.282832 6.694748 5.327337 7.821302 3.079255 1.786957 0.000000 2.692736 9.123435 6.640208 2.168092 2.787328 1.108465 4.254740 2.184282 5.276822 2.858869 6.695114 4.283386 7.822053 5.328422 3.079397 3.063316 2.566106 0.000000 3.421211 8.920586 6.546756 2.166925 2.712107 1.109854 4.149460 2.171931 5.101668 2.753505 6.522650 4.208581 7.611909 5.213813 2.490614 2.406373 3.057958 1.786562 0.000000 3.370726 5.181351 10.218323 2.795154 2.183374 4.209820 1.110616 5.258553 2.179753 6.612746 2.807896 7.768380 4.243668 9.109590 2.543553 2.562106 3.098031 4.759321 4.337142 0.000000 2.794623 5.167148 10.508530 2.902700 2.191143 4.332932 1.110328 5.454007 2.168584 6.838814 2.790752 8.026041 4.230665 9.382695 3.243062 3.095319 2.506372 4.511712 4.772886 1.782262 0.000000 3.372758 10.217915 5.181460 2.794747 4.208534 2.183335 5.257724 1.110621 6.611876 2.179794 7.767957 2.807882 9.109154 4.243437 2.541533 4.334837 4.758020 3.098113 2.562753 5.084328 5.574916 0.000000 2.798687 10.509924 5.166252 2.904402 4.335430 2.191617 5.455473 1.110423 6.840646 2.168461 8.027598 2.789796 9.384403 4.230099 3.242564 4.775356 4.515007 2.506794 3.095544 5.576412 5.489832 1.781965 0.000000 4.692961 4.177976 11.656443 4.277551 2.797643 5.253161 2.179005 6.713857 1.110188 7.792846 2.184695 9.212176 2.813411 10.349371 4.764646 3.047046 2.628230 5.179829 5.286672 3.094363 2.523957 7.002470 7.000027 0.000000 5.066533 4.168784 11.415879 4.218616 2.803017 5.169428 2.178397 6.573675 1.110421 7.614809 2.180227 9.008036 2.804543 10.123033 4.332051 2.519700 3.207329 5.413448 4.916180 2.529178 3.086032 6.635726 7.083996 1.776421 0.000000 5.067915 11.415725 4.168879 4.218280 5.167921 2.803473 6.572906 2.178333 7.614109 1.110387 9.007756 2.180322 10.122806 2.804322 4.330800 4.915105 5.410565 3.208871 2.519426 6.636448 7.081704 2.528988 3.085926 7.785459 7.403416 0.000000 4.695065 11.657144 4.177936 4.278166 5.253981 2.797836 6.714292 2.179094 7.793682 1.110165 9.212889 2.184712 10.350237 2.813611 4.764054 5.288942 5.179869 2.629310 3.045735 7.003889 6.998305 3.094455 2.524323 7.762906 7.787306 1.776459 0.000000 5.354486 2.719947 12.993693 5.331199 4.249968 6.709071 2.811912 7.929998 2.179533 9.266183 1.111610 10.508258 2.176621 11.830845 5.493935 4.749389 4.451064 6.852749 6.929361 3.140949 2.564184 7.979185 8.042270 2.535988 3.096287 9.376933 9.411792 0.000000 5.696679 2.696391 12.790887 5.296894 4.266724 6.656848 2.824364 7.824430 2.191023 9.129929 1.107301 10.342414 2.162105 11.646184 5.135518 4.442567 4.828500 7.044190 6.664083 2.598142 3.130079 7.671556 8.127956 3.105881 2.546437 9.075109 9.445111 1.778320 0.000000 5.357865 12.994167 2.719861 5.331866 6.709884 4.249889 7.930380 2.811982 9.266760 2.179536 10.508831 1.111577 11.831470 2.176635 5.492743 6.930045 6.853933 4.451000 4.748952 7.979999 8.041377 3.141508 2.563378 9.412007 9.377916 3.096292 2.535635 10.582830 10.565056 0.000000 5.698709 12.790141 2.696910 5.296286 6.655490 4.266524 7.823312 2.823795 9.128844 2.191039 10.341654 1.107271 11.645476 2.162191 5.133091 6.661956 7.042838 4.828738 4.442734 7.671153 8.125995 2.597695 3.128335 9.443511 9.074250 2.546692 3.105849 10.563849 10.247273 1.778371 0.000000 1.024683 8.881100 7.279351 2.116405 3.400979 2.689549 4.030354 2.724977 5.511288 4.166934 6.460024 4.921509 7.904220 6.386739 2.556797 4.242983 3.632324 2.969683 3.729538 4.184706 3.738610 2.980578 2.160019 5.717371 6.028965 4.876270 4.417059 6.275391 6.572132 4.628881 5.079099 0.000000 1.024666 7.282455 8.878117 2.116656 2.697036 3.401225 2.728823 4.028074 4.172738 5.510275 4.925074 6.457108 6.391432 7.902439 2.551450 3.734750 2.983265 3.635500 4.243317 2.978166 2.164732 4.178862 3.737552 4.426372 4.881110 6.027542 5.719168 4.632565 5.079762 6.273128 6.566371 1.693632 0.000000 7.307008 2.102081 14.000854 6.681095 5.289999 7.745051 4.254341 9.129987 2.823965 10.210361 2.170196 11.588994 1.107630 12.717337 6.716690 5.117859 5.553780 7.943425 7.511556 4.427594 4.773297 9.135438 9.578698 3.173887 2.598219 9.986858 10.372562 3.086871 2.488968 11.935496 11.614268 8.283255 6.881301 0.000000 7.021261 2.186204 14.141845 6.674015 5.229223 7.741948 4.220120 9.181016 2.767330 10.283025 2.174544 11.694496 1.119221 12.836542 6.970298 5.328138 5.169493 7.718048 7.692179 4.757140 4.411747 9.363981 9.472588 2.541394 3.076850 10.207580 10.285998 2.548471 3.082367 11.913169 11.858294 8.031597 6.548564 1.785672 0.000000 7.309186 14.000502 2.102033 6.680842 7.743864 5.290454 9.129184 4.254166 10.209656 2.824181 11.588569 2.170214 12.717008 1.107624 6.714721 7.510336 7.941607 5.555569 5.117638 9.135620 9.576639 4.426974 4.772745 10.371104 9.986594 2.598272 3.174671 11.934540 11.614678 3.086848 2.488780 6.877079 8.281017 12.559585 12.802345 0.000000 7.023984 14.141902 2.186207 6.674199 7.741915 5.229108 9.180856 4.219921 10.283072 2.766922 11.694578 2.174539 12.836683 1.119221 6.968779 7.692693 7.717650 5.170398 5.326577 9.364622 9.470833 4.756855 4.411678 10.285393 10.208217 3.075906 2.541224 11.912642 11.859147 2.548645 3.082376 6.541575 8.031969 12.802823 12.796404 1.785675 0.000000 8.894889 1.024802 16.098135 8.555233 7.244873 9.776878 5.968781 11.114271 4.674237 12.309875 3.406334 13.644452 2.119403 14.855844 8.586999 7.291058 7.435964 9.935897 9.688995 6.097989 6.130581 11.099596 11.422646 4.892617 4.825515 12.187726 12.461393 3.709165 3.610776 13.885681 13.652829 9.847253 8.265497 2.405212 2.593019 14.774031 14.940659 0.000000 7.896772 1.025679 15.464920 7.809761 6.630297 9.149556 5.225439 10.411333 4.189667 11.712851 2.743329 12.983565 2.109186 14.279643 7.890204 6.926962 6.792898 9.284029 9.248777 5.396743 5.106209 10.415400 10.572087 4.404542 4.712484 11.737070 11.856198 2.543016 3.036283 13.101653 13.005953 8.808469 7.152188 2.990492 2.557661 14.316872 14.362226 1.696743 0.000000 7.900624 15.465706 1.025674 7.810727 9.150316 6.630699 10.411955 5.225933 11.713552 4.189979 12.984417 2.743914 14.280485 2.109239 7.889361 9.249221 9.284962 6.793414 6.926905 10.416600 10.571578 5.397796 5.105846 11.856418 11.738074 4.712771 4.404300 13.102018 13.007527 2.543464 3.037614 7.149602 8.806369 14.317983 14.362906 2.990497 2.557442 16.339477 15.609248 0.000000 8.897785 16.097840 1.024797 8.555222 9.776274 7.245010 11.113740 5.968607 12.309418 4.674242 13.644179 3.406367 14.855616 2.119416 8.584993 9.688066 9.935243 7.437009 7.290552 11.099711 11.421035 6.097709 6.129832 12.460440 12.187536 4.825313 4.892825 13.884988 13.653232 3.709261 3.610881 8.262021 9.844584 14.774022 14.940378 2.404839 2.593418 16.918372 16.338467 1.696757 0.000000 3.3154768 0.1130521 0.1110865 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= 177 177 177 177 177 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 46735 LenC2= 7641 LenP2D= 24100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.09D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 177 178 178 178 178 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -598.318486061765 -598.443293742835 -0.124807681070 -598.751491724963 -0.308197982128 -598.753685115248 -0.002193390285 -598.757273132894 -0.003588017646 -598.757279595082 -0.000006462188 -598.757282209879 -0.000002614798 -598.757587643250 -0.000305433371 -598.757587768510 -0.000000125260 -598.757587773550 -0.000000005040 -598.757587794437 -0.000000020887 -598.757587794710 -0.000000000272 -598.757587794724 -0.000000000015 -598.757587794728 -0.000000000004 -598.757587795 14 5.963456269191e+02 -3.137074775158e+03 1.069173116800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739666. IVT= 134256 IEndB= 134256 NGot= 2818572288 MDV= 2639539963 LenX= 2639539963 LenY= 2639501886 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.35762026e-02 -1.40861587e-01 -7.17955633e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 1 1 1 -0.002627540 0.010569313 -0.007492521 0.013240666 0.003466972 0.005523710 -0.014158321 0.003720050 0.005797133 -0.001417184 -0.014936678 -0.005365739 -0.001318760 0.007776592 0.003795432 -0.000821259 0.001648586 -0.001166584 0.000905602 -0.007251087 -0.004325214 0.006856675 -0.001242651 -0.000051393 0.003936494 0.001711419 0.001904265 0.002428318 0.007019524 0.002173760 -0.003846464 -0.004838794 0.001430474 0.001157814 -0.010926819 -0.001579749 -0.007502353 0.003094747 0.000723135 0.004657466 0.004209754 0.001603349 -0.000156246 -0.006119737 0.016469653 -0.000889341 -0.006186902 0.004293316 -0.002071370 0.000853909 -0.006533068 0.002642600 0.000138658 -0.007060298 0.001691022 -0.006224864 0.004140116 0.000646220 0.001886596 0.008576084 -0.000996830 0.007730290 -0.004053101 -0.001229461 0.002487177 0.008533269 -0.000987192 0.007834618 -0.004168047 -0.001841953 -0.002359392 -0.007752901 -0.000449445 -0.007780977 0.003139046 0.000116295 -0.007291055 0.003374625 0.000621776 -0.002827160 -0.007705438 0.001663777 0.007522261 -0.003984054 0.003105337 0.001316655 0.006133624 -0.001057210 0.007179724 -0.004014068 -0.002572690 0.001109301 0.005873830 -0.012151011 0.004427325 -0.003902443 0.012077431 0.004267131 -0.001864549 -0.001205622 -0.005671234 0.004338173 -0.008782486 -0.007201916 -0.013325975 0.001660426 -0.005503891 0.004267160 0.008935996 -0.006898279 -0.013363108 0.011609589 -0.005935356 0.003813024 -0.000526283 0.012562285 -0.001146584 0.000300831 0.012567595 -0.001063956 -0.011645313 -0.005903690 0.004015612 0.016469653 0.006087494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -598.771259796537 -598.771286963397 -0.000027166860 -598.771286656035 0.000000307362 -598.771287243479 -0.000000587444 -598.771287248767 -0.000000005288 -598.771287249113 -0.000000000346 -598.771287249146 -0.000000000033 -598.771287249153 -0.000000000007 -598.771287249 8 5.954768019383e+02 -3.117434327497e+03 1.060014366275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739666. IVT= 134256 IEndB= 134256 NGot= 2818572288 MDV= 2639539963 LenX= 2639539963 LenY= 2639501886 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.963778 -13.963713 -13.960080 -9.915815 -9.911199 -9.911117 -9.884611 -9.884408 -9.884223 -9.884092 -9.881050 -9.880955 -9.878712 -9.878527 -0.793053 -0.788548 -0.788465 -0.713068 -0.712140 -0.673884 -0.656615 -0.616944 -0.582503 -0.545221 -0.519130 -0.511353 -0.506041 -0.494830 -0.434624 -0.434290 -0.432991 -0.429044 -0.410222 -0.404597 -0.393812 -0.387090 -0.368385 -0.367800 -0.359876 -0.345878 -0.330158 -0.329188 -0.319015 -0.313251 -0.302977 -0.294004 -0.287043 -0.281690 -0.280350 -0.278820 -0.275069 -0.271131 -0.269196 -0.251336 -0.166055 -0.165802 -0.165285 0.067477 0.069634 0.069801 0.091860 0.092253 0.101581 0.105984 0.113290 0.117429 0.125724 0.130372 0.131018 0.141032 0.141124 0.147338 0.152281 0.160078 0.160429 0.167644 0.170013 0.179151 0.184728 0.190500 0.195660 0.196465 0.202773 0.207241 0.211511 0.215204 0.218736 0.220133 0.232342 0.235236 0.236208 0.245910 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.96378 -13.96371 -13.96008 -9.91581 -9.91120 -9.91112 -9.88461 -9.88441 -9.88422 -9.88409 -9.88105 -9.88096 -9.87871 -9.87853 -0.79305 -0.78855 -0.78846 -0.71307 -0.71214 -0.67388 -0.65661 -0.61694 -0.58250 -0.54522 -0.51913 -0.51135 -0.50604 -0.49483 -0.43462 -0.43429 -0.43299 -0.42904 -0.41022 -0.40460 -0.39381 -0.38709 -0.36839 -0.36780 -0.35988 -0.34588 -0.33016 -0.32919 -0.31902 -0.31325 -0.30298 -0.29400 -0.28704 -0.28169 -0.28035 -0.27882 -0.27507 -0.27113 -0.26920 -0.25134 -0.16606 -0.16580 -0.16528 0.06748 0.06963 0.06980 0.09186 0.09225 0.10158 0.10598 0.11329 0.11743 0.12572 0.13037 0.13102 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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 H 1S 2S 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 40 H 1S 2S 41 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 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 C 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 H 1S|2S|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|40 H 1S|2S|41 H 1S|2S 1.15932 0.83115 0.82784 0.81316 0.94666 0.92560 1.20117 0.15767 0.20565 0.56856 1.15932 0.83120 0.83266 0.76677 0.92159 0.94414 1.20757 0.18379 0.17612 0.54778 1.15931 0.83120 0.83265 0.76673 0.92168 0.94419 1.20746 0.18390 0.17623 0.54759 1.17441 0.81410 0.73024 0.56996 0.88852 0.78942 0.88827 0.05191 0.00561 0.10107 1.17431 0.81415 0.72498 0.61963 0.85682 0.88549 0.91334 0.04106 0.16736 0.20936 1.17431 0.81415 0.72490 0.61998 0.85679 0.88582 0.91327 0.04108 0.16814 0.20973 1.17430 0.81421 0.72269 0.62483 0.86271 0.88357 0.90654 0.05751 0.15376 0.18703 1.17430 0.81421 0.72269 0.62487 0.86276 0.88345 0.90653 0.05735 0.15346 0.18679 1.17430 0.81422 0.72290 0.62269 0.85873 0.88411 0.90933 0.05091 0.15382 0.18745 1.17430 0.81422 0.72290 0.62268 0.85871 0.88416 0.90932 0.05093 0.15385 0.18743 1.17431 0.81421 0.72596 0.60406 0.85688 0.87933 0.91755 0.05262 0.14065 0.19345 1.17431 0.81421 0.72597 0.60405 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0.179522 0.178445 0.215085 0.215346 0.178629 0.196125 0.183643 0.196319 0.182986 0.194497 0.189017 0.189073 0.194535 0.180934 0.217509 0.180942 0.217532 0.264282 0.264179 0.206353 0.178648 0.206374 0.178659 0.271390 0.257973 0.257973 0.271432 0.00000 -7.01994017e-03 -5.28425647e-02 -5.09380036e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0178 -0.1343 -1.2947 1.3018 -76.0058 -85.6495 -98.2642 -0.0085 0.0231 -0.5873 10.6340 0.9903 -11.6243 -0.0085 0.0231 -0.5873 0.1253 12.3483 2.7056 0.1885 -25.4807 -139.5101 0.1393 -5.7296 5.5333 0.1689 -9669.1832 -395.4382 -233.6692 2.9947 -0.4562 2.9817 -3.1628 -0.5542 19.0501 -1883.0810 -2312.5812 -120.9388 -113.3560 0.0688 1.1589 0 -598.7712872 3.351E-9 3.561E-5 7.9061486,0.7362711,-8.6424197,-0.0063413,0.0172049,-0.4366599 C01 [X(C11H27N3)] -0.0070199 -0.0528426 -0.50938 @ -0.000025191 0.000135175 -0.000036471 0.000068384 0.000048604 0.000042702 -0.000063825 0.000049440 0.000042378 0.000047318 -0.000145099 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-0.000011386 0.000008530 0.000001439 -0.000028819 0.000041457 0.000023925 -0.000040094 0.000011423 0.000017022 -0.000009237 -0.000004269 0.000016391 0.000013447 0.000008442 -0.000015090 -0.000012341 -0.000006260 -0.000020474 0.000011017 0.000008599 -0.000026891 -0.000031178 -0.000010651 -0.000027815 -0.000001946 -0.000003219 0.000030870 -0.000002151 -0.000000829 0.000028697 -0.000030326 -0.000012586 174.13779999999997 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,13,14,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/rA:41NNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s3s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s13;s13;s14;s14;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000117815 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C11H27N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.13779999999997 0 1 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,13,14,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/rA:41NNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s3s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s13;s13;s14;s14;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30908.inp" -scrdir="/scratch/" chk=000117815-Freq.chk nprocshared=12 mem=21GB #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 000117815 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000038 0.035270 0.012175 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.061616e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.1718884255 194 444 194 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13779999999997 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,13,14,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/rA:41NNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s3s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s13;s13;s14;s14;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.943516 0.000000 7.946479 15.255309 0.000000 1.481923 7.664054 7.664237 0.000000 2.475760 6.410944 8.941751 1.547337 0.000000 2.475386 8.942048 6.411108 1.547180 2.547071 0.000000 3.068732 5.065138 10.242475 2.602043 1.545952 3.952489 0.000000 3.070942 10.242742 5.065074 2.602363 3.952632 1.545958 5.195288 0.000000 4.514869 3.872830 11.486020 3.972337 2.576594 5.115070 1.546019 6.497165 0.000000 4.516966 11.486193 3.872903 3.972488 5.114791 2.576771 6.496972 1.546002 7.664974 0.000000 5.508278 2.486051 12.790057 5.178908 3.959276 6.477538 2.579124 7.762659 1.544479 9.026311 0.000000 5.510913 12.790040 2.486161 5.179002 6.477266 3.959316 7.762356 2.578949 9.026157 1.544554 10.318022 0.000000 6.923188 1.478204 14.040456 6.514227 5.152209 7.687564 3.958296 9.058797 2.575621 10.226793 1.541997 11.585905 0.000000 6.925842 14.040393 1.478193 6.514291 7.687121 5.152373 9.058423 3.958152 10.226560 2.575606 11.585836 1.542042 12.779056 0.000000 2.171752 7.690718 7.689026 1.122817 2.165017 2.164998 2.811291 2.810186 4.208370 4.207210 5.254106 5.252430 6.633090 6.631371 0.000000 3.421787 6.546998 8.919981 2.167272 1.109882 2.714126 2.172026 4.149760 2.754157 5.101927 4.208868 6.522242 5.214434 7.611518 2.489345 0.000000 2.694311 6.639465 9.123107 2.168036 1.108402 2.785705 2.184088 4.254619 2.857953 5.275829 4.282832 6.694747 5.327337 7.821302 3.079255 1.786958 0.000000 2.692736 9.123435 6.640208 2.168092 2.787328 1.108465 4.254740 2.184281 5.276822 2.858869 6.695114 4.283385 7.822053 5.328421 3.079398 3.063316 2.566106 0.000000 3.421211 8.920587 6.546755 2.166925 2.712108 1.109854 4.149461 2.171931 5.101668 2.753505 6.522651 4.208581 7.611910 5.213813 2.490615 2.406374 3.057958 1.786561 0.000000 3.370726 5.181351 10.218322 2.795153 2.183374 4.209819 1.110615 5.258552 2.179753 6.612746 2.807896 7.768379 4.243668 9.109590 2.543553 2.562106 3.098030 4.759320 4.337141 0.000000 2.794623 5.167148 10.508530 2.902699 2.191143 4.332931 1.110328 5.454007 2.168584 6.838814 2.790752 8.026040 4.230666 9.382696 3.243062 3.095319 2.506371 4.511712 4.772887 1.782263 0.000000 3.372758 10.217915 5.181460 2.794747 4.208534 2.183335 5.257724 1.110621 6.611875 2.179794 7.767958 2.807882 9.109153 4.243438 2.541533 4.334837 4.758019 3.098113 2.562752 5.084327 5.574916 0.000000 2.798686 10.509924 5.166252 2.904402 4.335430 2.191617 5.455472 1.110423 6.840645 2.168461 8.027597 2.789796 9.384402 4.230100 3.242564 4.775356 4.515006 2.506793 3.095544 5.576411 5.489831 1.781965 0.000000 4.692962 4.177976 11.656444 4.277551 2.797643 5.253162 2.179005 6.713857 1.110189 7.792847 2.184695 9.212177 2.813410 10.349372 4.764647 3.047047 2.628231 5.179830 5.286672 3.094363 2.523957 7.002471 7.000027 0.000000 5.066534 4.168784 11.415879 4.218616 2.803018 5.169428 2.178397 6.573675 1.110421 7.614810 2.180227 9.008037 2.804542 10.123033 4.332052 2.519699 3.207329 5.413449 4.916181 2.529178 3.086033 6.635726 7.083996 1.776421 0.000000 5.067915 11.415725 4.168878 4.218280 5.167921 2.803473 6.572906 2.178333 7.614108 1.110387 9.007756 2.180321 10.122805 2.804322 4.330800 4.915105 5.410565 3.208870 2.519426 6.636448 7.081704 2.528988 3.085926 7.785460 7.403416 0.000000 4.695064 11.657145 4.177935 4.278166 5.253981 2.797836 6.714292 2.179093 7.793682 1.110164 9.212889 2.184711 10.350237 2.813610 4.764054 5.288942 5.179869 2.629310 3.045734 7.003889 6.998305 3.094455 2.524323 7.762907 7.787307 1.776459 0.000000 5.354487 2.719947 12.993693 5.331198 4.249968 6.709071 2.811912 7.929998 2.179534 9.266183 1.111610 10.508258 2.176622 11.830845 5.493935 4.749390 4.451064 6.852749 6.929362 3.140950 2.564184 7.979185 8.042269 2.535988 3.096288 9.376933 9.411793 0.000000 5.696680 2.696390 12.790887 5.296894 4.266724 6.656848 2.824364 7.824431 2.191022 9.129929 1.107301 10.342414 2.162105 11.646185 5.135519 4.442567 4.828499 7.044190 6.664084 2.598142 3.130079 7.671555 8.127956 3.105881 2.546437 9.075109 9.445111 1.778320 0.000000 5.357864 12.994167 2.719861 5.331866 6.709884 4.249889 7.930380 2.811982 9.266759 2.179536 10.508831 1.111577 11.831470 2.176636 5.492742 6.930045 6.853933 4.451000 4.748952 7.979998 8.041376 3.141508 2.563378 9.412007 9.377916 3.096292 2.535635 10.582830 10.565056 0.000000 5.698709 12.790141 2.696909 5.296287 6.655490 4.266525 7.823312 2.823796 9.128844 2.191040 10.341654 1.107271 11.645476 2.162192 5.133091 6.661957 7.042838 4.828738 4.442734 7.671153 8.125996 2.597695 3.128336 9.443511 9.074250 2.546692 3.105849 10.563849 10.247273 1.778372 0.000000 1.024683 8.881100 7.279350 2.116406 3.400978 2.689548 4.030354 2.724977 5.511287 4.166934 6.460024 4.921508 7.904220 6.386739 2.556796 4.242984 3.632323 2.969682 3.729538 4.184706 3.738610 2.980577 2.160019 5.717371 6.028965 4.876269 4.417059 6.275391 6.572132 4.628880 5.079099 0.000000 1.024666 7.282455 8.878117 2.116656 2.697035 3.401224 2.728822 4.028074 4.172737 5.510275 4.925074 6.457107 6.391432 7.902439 2.551450 3.734750 2.983264 3.635500 4.243317 2.978166 2.164732 4.178862 3.737551 4.426372 4.881110 6.027542 5.719168 4.632565 5.079762 6.273128 6.566371 1.693632 0.000000 7.307009 2.102082 14.000854 6.681095 5.290000 7.745051 4.254342 9.129987 2.823966 10.210362 2.170197 11.588994 1.107631 12.717337 6.716690 5.117859 5.553780 7.943425 7.511557 4.427595 4.773298 9.135438 9.578698 3.173887 2.598219 9.986858 10.372562 3.086872 2.488968 11.935496 11.614269 8.283255 6.881302 0.000000 7.021261 2.186204 14.141845 6.674014 5.229223 7.741947 4.220120 9.181016 2.767331 10.283025 2.174544 11.694496 1.119221 12.836542 6.970298 5.328138 5.169493 7.718048 7.692180 4.757140 4.411747 9.363980 9.472588 2.541393 3.076849 10.207580 10.285998 2.548471 3.082366 11.913169 11.858295 8.031596 6.548564 1.785672 0.000000 7.309186 14.000502 2.102032 6.680842 7.743865 5.290455 9.129184 4.254166 10.209656 2.824181 11.588569 2.170214 12.717008 1.107624 6.714721 7.510336 7.941606 5.555568 5.117637 9.135619 9.576638 4.426974 4.772745 10.371104 9.986595 2.598272 3.174670 11.934540 11.614678 3.086848 2.488779 6.877079 8.281016 12.559585 12.802344 0.000000 7.023984 14.141902 2.186207 6.674199 7.741915 5.229109 9.180856 4.219921 10.283072 2.766922 11.694579 2.174539 12.836682 1.119221 6.968779 7.692693 7.717650 5.170398 5.326577 9.364622 9.470833 4.756856 4.411678 10.285393 10.208217 3.075906 2.541224 11.912642 11.859147 2.548646 3.082376 6.541575 8.031968 12.802823 12.796404 1.785674 0.000000 8.894889 1.024802 16.098134 8.555232 7.244873 9.776877 5.968781 11.114271 4.674237 12.309875 3.406333 13.644451 2.119403 14.855844 8.586999 7.291058 7.435963 9.935897 9.688996 6.097989 6.130581 11.099596 11.422645 4.892617 4.825514 12.187725 12.461393 3.709165 3.610775 13.885680 13.652830 9.847253 8.265496 2.405212 2.593019 14.774031 14.940659 0.000000 7.896773 1.025679 15.464920 7.809760 6.630297 9.149556 5.225438 10.411333 4.189668 11.712851 2.743328 12.983564 2.109187 14.279643 7.890203 6.926962 6.792897 9.284029 9.248777 5.396743 5.106209 10.415399 10.572086 4.404541 4.712483 11.737070 11.856198 2.543016 3.036283 13.101652 13.005953 8.808469 7.152188 2.990492 2.557660 14.316871 14.362226 1.696743 0.000000 7.900624 15.465707 1.025674 7.810728 9.150317 6.630700 10.411956 5.225933 11.713552 4.189978 12.984417 2.743914 14.280485 2.109239 7.889361 9.249222 9.284962 6.793414 6.926905 10.416600 10.571579 5.397796 5.105847 11.856419 11.738075 4.712771 4.404300 13.102018 13.007527 2.543465 3.037614 7.149602 8.806369 14.317984 14.362906 2.990496 2.557442 16.339477 15.609248 0.000000 8.897784 16.097840 1.024797 8.555222 9.776274 7.245011 11.113740 5.968607 12.309417 4.674241 13.644179 3.406367 14.855615 2.119415 8.584993 9.688066 9.935243 7.437008 7.290551 11.099710 11.421034 6.097708 6.129832 12.460440 12.187536 4.825313 4.892825 13.884988 13.653232 3.709261 3.610880 8.262020 9.844583 14.774022 14.940378 2.404839 2.593418 16.918371 16.338467 1.696756 0.000000 C11H27N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13779999999997 AuxInfo=1/0/N:9,10,7,8,11,12,5,6,13,14,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/rA:41NNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s3s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s13;s13;s14;s14;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.3154772 0.1130521 0.1110865 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= 46735 LenC2= 7641 LenP2D= 24100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.09D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 176 177 177 178 178 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -598.356719078819 -598.471832495213 -0.115113416393 -598.765644884270 -0.293812389057 -598.767516936966 -0.001872052697 -598.771332945088 -0.003816008122 -598.771340085750 -0.000007140662 -598.771342843857 -0.000002758107 -598.771360995186 -0.000018151329 -598.771361075081 -0.000000079895 -598.771361078453 -0.000000003372 -598.771361091783 -0.000000013330 -598.771361091938 -0.000000000156 -598.771361091941 -0.000000000003 -598.771361091960 -0.000000000018 -598.771361092 14 5.954765726495e+02 -3.117434079582e+03 1.060014257415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182740774. IVT= 135364 IEndB= 135364 NGot= 2818572288 MDV= 2639538855 LenX= 2639538855 LenY= 2639500778 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182617297. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 1.21D+02 3.07D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 4.86D+00 4.13D-01. 123 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 6.21D-03 9.52D-03. 122 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 8.10D-07 7.40D-05. 42 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 2.38D-11 6.27D-07. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 1.84D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 536 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.701 -0.012 126.674 0.022 -0.964 111.973 220.111 -0.015 212.596 0.049 3.735 194.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1480S 2017-08-28T18:47:59.000+02:00 -13.96378 -13.96371 -13.96008 -9.91582 -9.91120 -9.91112 -9.88461 -9.88441 -9.88423 -9.88410 -9.88105 -9.88096 -9.87871 -9.87853 -0.79305 -0.78855 -0.78847 -0.71307 -0.71214 -0.67389 -0.65662 -0.61695 -0.58251 -0.54522 -0.51913 -0.51135 -0.50604 -0.49483 -0.43463 -0.43429 -0.43299 -0.42905 -0.41022 -0.40460 -0.39381 -0.38709 -0.36839 -0.36780 -0.35988 -0.34588 -0.33016 -0.32919 -0.31902 -0.31325 -0.30298 -0.29401 -0.28705 -0.28169 -0.28035 -0.27882 -0.27507 -0.27113 -0.26920 -0.25134 -0.16605 -0.16580 -0.16528 0.06747 0.06964 0.06980 0.09186 0.09225 0.10158 0.10599 0.11329 0.11743 0.12572 0.13037 0.13102 0.14103 0.14112 0.14734 0.15228 0.16007 0.16043 0.16764 0.17001 0.17915 0.18473 0.19050 0.19566 0.19646 0.20277 0.20724 0.21150 0.21520 0.21873 0.22013 0.23234 0.23524 0.23621 0.24591 0.24911 0.25123 0.26068 0.26176 0.27647 0.28190 0.31013 0.31019 0.31278 0.31816 0.31971 0.33564 0.34278 0.34696 0.35962 0.36238 0.36905 0.38776 0.39332 0.39909 0.41317 0.41903 0.43476 0.43492 0.43871 0.45436 0.47205 0.47402 0.48196 0.50103 0.50169 0.51178 0.51844 0.52529 0.53647 0.54712 0.54884 0.56353 0.60295 0.60443 0.63468 0.65496 0.68703 0.68795 0.75748 0.78494 0.80491 0.86056 0.86335 0.87231 0.91389 0.94000 0.94832 0.94956 0.95881 0.96301 0.98019 0.98198 0.98710 0.99813 0.99954 1.00459 1.00797 1.03397 1.03862 1.05171 1.06607 1.08884 1.12056 1.12464 1.13182 1.14913 1.16915 1.17728 1.18247 1.18630 1.19315 1.22300 1.22774 1.25823 1.31175 1.32203 1.34404 1.41083 1.41784 1.45451 1.50917 1.56934 22.48382 22.53279 22.56980 22.59551 22.61539 22.65010 22.66145 22.68390 22.69123 22.69949 22.70264 31.47520 31.47647 31.49989 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H H -0.636781 -0.570936 -0.570958 -0.013438 -0.406543 -0.408208 -0.387237 -0.386494 -0.378501 -0.378533 -0.359048 -0.358945 -0.396013 -0.396078 0.179518 0.178451 0.215108 0.215368 0.178635 0.196158 0.183675 0.196352 0.183018 0.194510 0.189030 0.189086 0.194549 0.180943 0.217523 0.180952 0.217546 0.264287 0.264184 0.206353 0.178652 0.206374 0.178664 0.271392 0.257974 0.257975 0.271434 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 N N N C C C C C C C C C C C -0.108311 -0.041569 -0.041549 0.166080 -0.012984 -0.014205 -0.007404 -0.007123 0.005040 0.005102 0.039419 0.039553 -0.011008 -0.011040 0.00000 7.04276389e-03 -6.65888684e-03 5.12129697e-01 1.91701319e+02 -1.20115515e-02 1.26674276e+02 2.18523825e-02 -9.63988751e-01 1.11972572e+02 -0.0015 -0.0012 0.0005 5.5124 7.9324 20.5259 27.0018 35.3026 48.4284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8566 34.6136 48.4014 51.1480 59.2352 79.0751 91.6195 107.1961 122.6980 123.5682 149.5393 150.2610 154.4798 174.0251 219.1533 230.9617 239.4021 246.1799 287.0399 330.7568 381.9970 441.4663 446.9974 450.6808 509.8926 540.8084 608.3668 608.4995 612.2593 729.5662 733.7967 756.5379 766.3757 824.4417 828.2521 885.3190 926.2782 943.2805 953.2740 978.0652 982.4832 1019.9668 1022.7671 1042.0175 1053.7812 1054.4684 1076.6448 1080.3543 1090.6419 1093.0910 1117.2482 1118.7169 1138.0434 1156.0469 1193.8648 1208.4248 1209.7306 1235.9436 1238.6002 1245.7057 1262.4414 1279.8829 1283.9325 1285.1892 1286.1073 1290.1839 1299.9992 1300.5236 1307.4457 1330.1904 1345.9642 1353.8011 1355.7778 1363.4038 1376.5547 1388.3338 1388.3996 1441.6169 1451.4493 1463.8768 1464.0317 1465.5541 1465.9760 1480.3598 1480.6802 1493.4381 1493.4959 1639.2194 1639.2553 1640.1396 2822.1492 2860.6567 2860.7124 2948.2751 2949.0119 2953.2112 2953.4350 2959.9829 2960.5478 2964.8749 2970.0672 2987.4230 2987.7993 3004.9791 3005.2607 3010.4882 3011.7810 3031.5989 3037.5077 3045.7870 3047.6627 3449.0231 3449.0962 3459.2552 3576.3603 3576.4341 3580.5711 4.2959 3.4608 2.5499 1.9349 2.0279 3.7196 3.0555 1.8598 2.1767 1.8282 1.9238 2.9543 2.5146 4.3546 1.5672 1.2317 1.1479 1.8002 2.8044 3.0149 3.2657 2.3646 2.8382 3.4060 2.3935 2.5502 1.2853 1.2848 1.3232 1.0857 1.0817 1.1334 1.1670 1.2299 1.5245 1.7953 1.4813 2.2620 2.0568 2.2518 1.4956 3.6310 2.5777 2.1230 1.4611 2.6654 2.2478 2.2582 2.4494 2.1504 2.0671 1.8462 2.6702 1.8109 1.3755 1.3930 1.5075 1.2997 1.2939 1.3503 1.3475 1.1122 1.0765 1.1693 1.0903 1.2692 1.1148 1.1180 1.2772 1.3555 1.4204 1.4536 1.5901 1.4784 1.8209 1.4733 1.4690 1.0845 1.0818 1.0657 1.0659 1.0865 1.0871 1.0967 1.0968 1.0902 1.0902 1.0942 1.0942 1.0973 1.0805 1.0716 1.0716 1.0580 1.0583 1.0617 1.0616 1.0622 1.0624 1.0596 1.0590 1.0967 1.0967 1.0875 1.0867 1.0983 1.0994 1.1030 1.1017 1.1025 1.1026 1.0448 1.0448 1.0447 1.0973 1.0973 1.0964 0.0016 0.0024 0.0035 0.0030 0.0042 0.0137 0.0151 0.0126 0.0193 0.0164 0.0253 0.0393 0.0354 0.0777 0.0443 0.0387 0.0388 0.0643 0.1361 0.1943 0.2808 0.2715 0.3341 0.4076 0.3666 0.4394 0.2803 0.2803 0.2922 0.3405 0.3432 0.3822 0.4038 0.4925 0.6162 0.8290 0.7488 1.1858 1.1012 1.2692 0.8506 2.2256 1.5887 1.3582 0.9560 1.7462 1.5351 1.5529 1.7166 1.5138 1.5202 1.3613 2.0375 1.4259 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