Gaussian 09 GINC-KIMIK2026 CBGUSER 000222024 EM64L-G09RevD.01 1-Dec-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 146.12439999999998 0 1 AuxInfo=1/0/N:11,12,6,7,10,8,9,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:33NCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s3;s2;s2;s5;s3;s8s9;s6;s7;s2;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10062.inp" -scrdir="/scratch/" chk=000222024.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 000222024 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 3 4 19 4 6 7 13 5 9 14 15 16 8 17 18 11 20 21 12 22 23 10 24 25 10 26 27 28 29 30 31 32 33 1.4854 1.495 1.0255 1.5488 1.5432 1.5426 1.12 1.5657 1.5218 1.1187 1.1112 1.1128 1.5465 1.1004 1.0994 1.5266 1.1074 1.1079 1.5266 1.1069 1.1115 1.5091 1.1037 1.1043 1.3371 1.0771 1.0771 1.0956 1.0956 1.0968 1.0967 1.0955 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 4 4 6 6 7 1 1 1 5 5 9 1 1 1 2 2 15 3 3 3 8 8 17 2 2 2 11 11 20 2 2 2 12 12 22 5 5 5 10 10 24 3 3 10 8 8 9 6 6 6 28 28 29 7 7 7 31 31 32 1 1 1 2 2 2 2 2 2 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 19 19 6 7 13 7 13 13 5 9 14 9 14 14 2 15 16 15 16 16 8 17 18 17 18 18 11 20 21 20 21 21 12 22 23 22 23 23 10 24 25 24 25 25 10 26 26 9 27 27 28 29 30 29 30 30 31 32 33 32 33 33 113.0614 110.3356 110.2178 109.3751 111.1817 108.3153 113.044 107.7029 107.0328 115.9288 109.0292 108.1331 104.1385 109.8029 109.6685 109.7759 112.6694 108.0156 110.0622 109.6683 106.5517 106.0689 111.5057 110.7446 110.8421 111.2891 106.4704 112.5066 109.8682 109.5409 109.7257 109.185 105.7904 114.6573 109.0236 108.1158 109.51 109.0732 106.1093 105.0552 111.6825 111.4323 111.2274 110.9974 106.5422 112.1282 119.4735 128.3983 112.4438 120.0322 127.5237 111.134 111.7321 111.4591 107.5202 107.4045 107.3674 111.2771 111.7655 110.9294 107.7261 107.3274 107.6123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 19 19 19 3 3 3 19 19 19 6 6 6 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 1 1 1 9 9 9 14 14 14 1 1 5 5 14 14 3 3 3 17 17 17 18 18 18 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 5 5 24 24 25 25 3 3 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 5 9 14 5 9 14 2 15 16 2 15 16 1 15 16 1 15 16 1 15 16 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 8 17 18 8 17 18 8 17 18 10 26 10 26 10 26 10 24 25 10 24 25 10 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 9 27 9 27 9 27 8 27 8 27 66.9122 -176.0233 -56.8409 -57.0303 60.0343 179.2166 -179.3262 -56.2854 61.1332 -55.3191 67.7217 -174.8598 163.5484 38.9841 -77.927 -70.9112 164.5244 47.6133 46.4227 -78.1416 164.9473 -170.0361 67.4027 -48.4005 65.5043 -57.0569 -172.8601 -52.525 -175.0862 69.1106 -67.7224 169.1175 54.1813 55.7462 -67.414 177.6499 174.166 51.0059 -63.9303 123.7765 3.0151 -115.3509 4.0184 -116.7431 124.891 -113.3436 125.895 7.529 -127.4425 52.5396 -3.1195 176.8626 114.3354 -65.6825 -3.6023 -124.2952 116.6768 117.5873 -3.1056 -122.1335 -124.1225 115.1846 -3.8434 178.0515 57.9507 -62.1786 -59.3071 -179.4079 60.4628 56.2137 -63.8871 175.9836 57.6257 -62.8588 177.0407 -179.4756 60.0398 -60.0606 -63.7553 175.7601 55.6597 1.8255 -178.3496 122.8178 -57.3572 -118.7412 61.0838 0.8598 -178.9491 -179.1203 1.0708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 198 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 6108 LenP2D= 20397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.07D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00057 0.00204 0.00258 0.00305 0.00383 0.00419 0.00581 0.00943 0.01207 0.01678 0.01786 0.03174 0.03288 0.03334 0.03386 0.03491 0.03999 0.04455 0.04521 0.04680 0.04825 0.04866 0.05100 0.05260 0.05308 0.05426 0.05517 0.05545 0.05611 0.05761 0.06563 0.07238 0.07982 0.08261 0.08528 0.08898 0.09020 0.10430 0.11833 0.12004 0.12200 0.12487 0.13139 0.14196 0.15767 0.15952 0.15986 0.16002 0.16008 0.16023 0.16364 0.16833 0.17164 0.20104 0.21606 0.21727 0.22099 0.22481 0.24718 0.25398 0.27236 0.27434 0.28223 0.29189 0.29351 0.29929 0.30057 0.30617 0.31456 0.31627 0.31864 0.32445 0.32501 0.32614 0.32856 0.32905 0.33140 0.33184 0.33320 0.33434 0.33713 0.33817 0.34057 0.34152 0.34165 0.34190 0.34240 0.35690 0.36353 0.37305 0.44154 0.55210 RFO step: Lambda=-2.71330683D-08. 1 2 3 0.00448720 0.00002049 0.00000000 0.00001784 0.00000984 0.00000984 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 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 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 2.79658 2.79461 1.94840 2.93230 2.93471 2.93904 2.10735 2.98882 2.87976 2.09997 2.11600 2.09561 2.95362 2.09279 2.08628 2.91750 2.09584 2.09718 2.92102 2.09389 2.09098 2.87838 2.09218 2.09601 2.56467 2.06818 2.07055 2.08956 2.09167 2.08825 2.08913 2.09018 2.08950 2.02599 1.93729 1.95000 1.91821 1.95523 1.86793 1.98879 1.86586 1.86066 2.03614 1.94970 1.84836 1.79590 1.91926 1.91394 1.95151 1.97259 1.87890 1.88865 1.91419 1.85516 1.85887 1.89018 1.96251 1.92129 1.95707 1.87330 1.99332 1.91104 1.89196 1.91033 1.90191 1.84972 2.01332 1.90306 1.87285 1.90375 1.89918 1.86613 1.80788 1.96865 1.94435 1.96239 1.92655 1.85603 1.96600 2.11283 2.20421 1.95845 2.14007 2.18407 1.93834 1.93749 1.94779 1.88065 1.87813 1.87851 1.94768 1.95720 1.92585 1.88330 1.87123 1.87490 1.20896 -3.01556 -0.93269 -1.04254 1.01612 3.09899 3.03866 -1.10824 0.93506 -0.99920 1.13708 -3.10280 2.99563 0.81207 -1.20466 -1.05792 3.04170 1.02497 0.97553 -1.20803 3.05843 -3.06452 1.06965 -0.94075 1.00778 -1.14124 3.13155 -1.04312 3.09105 1.08065 -1.19971 2.93496 0.91965 0.99173 -1.15678 3.11110 3.04563 0.89711 -1.11819 2.38071 0.31474 -1.75227 0.23995 -1.82602 2.39016 -1.79807 2.41914 0.35213 -2.34247 0.81640 -0.14475 3.01412 1.89706 -1.22726 -0.24863 -2.37503 1.82234 1.79680 -0.32960 -2.41542 -2.40222 1.75456 -0.33126 3.06901 0.97705 -1.11852 -1.06478 3.12645 1.03088 0.95072 -1.14124 3.04638 1.03704 -1.07827 3.11556 -3.09800 1.06988 -1.01947 -1.06805 3.09983 1.01048 0.16962 -3.00724 2.30021 -0.87666 -1.91360 1.19272 -0.01470 -3.11996 3.10853 0.00327 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00006 -0.00002 0.00003 0.00002 -0.00004 0.00001 -0.00022 0.00010 0.00009 0.00000 0.00003 -0.00024 0.00009 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00015 -0.00006 0.00007 0.00007 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00008 -0.00002 -0.00003 -0.00009 0.00012 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00073 0.00019 -0.00052 -0.00003 -0.00040 0.00004 0.00005 0.00004 -0.00013 -0.00003 0.00003 -0.00064 -0.00063 0.00079 -0.00052 0.00068 0.00025 0.00001 -0.00005 0.00001 -0.00002 0.00004 0.00001 0.00004 -0.00004 0.00008 0.00001 -0.00005 -0.00004 -0.00051 0.00003 -0.00003 0.00062 -0.00023 0.00010 -0.00028 0.00012 0.00014 -0.00035 0.00019 0.00013 0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00045 0.00032 0.00035 0.00044 0.00031 0.00034 0.00115 0.00104 0.00114 0.00117 0.00106 0.00115 0.00102 0.00103 0.00107 0.00102 0.00102 0.00107 0.00104 0.00105 0.00109 0.00027 0.00033 0.00034 0.00020 0.00025 0.00026 0.00021 0.00027 0.00028 -0.00012 -0.00013 -0.00010 -0.00015 -0.00017 -0.00013 -0.00014 -0.00015 -0.00012 0.00867 0.00995 0.00957 0.00813 0.00942 0.00904 0.00888 0.01017 0.00979 -0.00553 -0.00417 -0.00546 -0.00411 -0.00595 -0.00459 -0.00795 -0.00840 -0.00854 -0.00934 -0.00979 -0.00992 -0.00893 -0.00937 -0.00951 0.00008 0.00005 0.00007 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00062 -0.00065 -0.00064 -0.00064 -0.00067 -0.00066 -0.00071 -0.00074 -0.00073 0.00487 0.00406 0.00493 0.00412 0.00531 0.00449 0.00044 0.00127 -0.00100 -0.00017 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00008 0.00003 0.00000 -0.00001 -0.00002 -0.00005 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00006 -0.00005 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00005 -0.00007 0.00006 0.00000 0.00003 0.00003 -0.00005 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00002 -0.00005 0.00000 0.00001 -0.00002 0.00004 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0.00012 0.00013 0.00016 0.00016 -0.00008 -0.00008 0.00003 0.00003 -0.00022 -0.00005 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00032 0.00014 0.00008 -0.00002 0.00001 -0.00031 0.00009 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00020 -0.00007 0.00007 0.00006 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00010 -0.00008 -0.00008 -0.00009 0.00011 -0.00005 0.00002 0.00002 -0.00001 -0.00004 0.00068 0.00024 -0.00056 0.00001 -0.00036 -0.00001 0.00007 0.00002 -0.00012 -0.00002 0.00007 -0.00070 -0.00066 0.00082 -0.00049 0.00068 0.00028 0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00003 0.00006 0.00004 -0.00007 -0.00005 -0.00057 0.00006 -0.00005 0.00064 -0.00020 0.00011 -0.00033 0.00012 0.00019 -0.00040 0.00020 0.00017 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00055 0.00030 0.00038 0.00064 0.00040 0.00048 0.00122 0.00110 0.00124 0.00113 0.00101 0.00115 0.00125 0.00126 0.00125 0.00129 0.00130 0.00129 0.00131 0.00132 0.00131 0.00029 0.00028 0.00030 0.00020 0.00019 0.00021 0.00019 0.00018 0.00020 0.00019 0.00012 0.00017 0.00018 0.00011 0.00016 0.00020 0.00013 0.00018 0.00863 0.00992 0.00951 0.00821 0.00950 0.00910 0.00892 0.01021 0.00980 -0.00543 -0.00418 -0.00546 -0.00421 -0.00590 -0.00466 -0.00807 -0.00852 -0.00866 -0.00950 -0.00995 -0.01010 -0.00904 -0.00949 -0.00963 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00030 -0.00032 -0.00032 -0.00027 -0.00029 -0.00029 -0.00035 -0.00037 -0.00037 0.00499 0.00418 0.00505 0.00424 0.00547 0.00466 0.00036 0.00119 -0.00097 -0.00014 2.79636 2.79456 1.94839 2.93230 2.93474 2.93902 2.10735 2.98850 2.87990 2.10005 2.11598 2.09562 2.95331 2.09288 2.08628 2.91748 2.09584 2.09717 2.92101 2.09390 2.09098 2.87858 2.09210 2.09608 2.56473 2.06817 2.07052 2.08955 2.09167 2.08825 2.08912 2.09017 2.08949 2.02608 1.93721 1.94993 1.91812 1.95534 1.86788 1.98881 1.86588 1.86064 2.03610 1.95037 1.84860 1.79534 1.91927 1.91358 1.95150 1.97266 1.87892 1.88853 1.91418 1.85523 1.85817 1.88952 1.96333 1.92080 1.95775 1.87358 1.99336 1.91101 1.89196 1.91034 1.90189 1.84971 2.01336 1.90304 1.87290 1.90380 1.89911 1.86607 1.80731 1.96871 1.94430 1.96303 1.92635 1.85614 1.96568 2.11294 2.20440 1.95805 2.14027 2.18424 1.93834 1.93751 1.94778 1.88065 1.87811 1.87851 1.94765 1.95721 1.92585 1.88332 1.87123 1.87489 1.20951 -3.01526 -0.93231 -1.04190 1.01652 3.09947 3.03988 -1.10713 0.93630 -0.99808 1.13809 -3.10166 2.99688 0.81332 -1.20341 -1.05663 3.04300 1.02627 0.97684 -1.20671 3.05974 -3.06422 1.06993 -0.94044 1.00798 -1.14105 3.13176 -1.04292 3.09123 1.08086 -1.19952 2.93508 0.91982 0.99191 -1.15668 3.11126 3.04583 0.89725 -1.11801 2.38934 0.32466 -1.74276 0.24817 -1.81652 2.39925 -1.78915 2.42935 0.36193 -2.34789 0.81222 -0.15021 3.00990 1.89115 -1.23192 -0.25670 -2.38354 1.81368 1.78729 -0.33955 -2.42552 -2.41126 1.74508 -0.34089 3.06901 0.97704 -1.11854 -1.06478 3.12643 1.03086 0.95071 -1.14127 3.04634 1.03674 -1.07859 3.11525 -3.09827 1.06959 -1.01976 -1.06840 3.09946 1.01011 0.17461 -3.00306 2.30525 -0.87242 -1.90813 1.19738 -0.01434 -3.11877 3.10756 0.00313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.026984 0.004488 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.963311e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 3 4 19 4 6 7 13 5 9 14 15 16 8 17 18 11 20 21 12 22 23 10 24 25 10 26 27 28 29 30 31 32 33 1.4799 1.4788 1.031 1.5517 1.553 1.5553 1.1152 1.5816 1.5239 1.1113 1.1197 1.109 1.563 1.1075 1.104 1.5439 1.1091 1.1098 1.5457 1.108 1.1065 1.5232 1.1071 1.1092 1.3572 1.0944 1.0957 1.1057 1.1069 1.1051 1.1055 1.1061 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 4 4 6 6 7 1 1 1 5 5 9 1 1 1 2 2 15 3 3 3 8 8 17 2 2 2 11 11 20 2 2 2 12 12 22 5 5 5 10 10 24 3 3 10 8 8 9 6 6 6 28 28 29 7 7 7 31 31 32 1 1 1 2 2 2 2 2 2 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 19 19 6 7 13 7 13 13 5 9 14 9 14 14 2 15 16 15 16 16 8 17 18 17 18 18 11 20 21 20 21 21 12 22 23 22 23 23 10 24 25 24 25 25 10 26 26 9 27 27 28 29 30 29 30 30 31 32 33 32 33 33 116.0804 110.9983 111.727 109.9053 112.0264 107.0247 113.9491 106.9061 106.6078 116.6621 111.7094 105.9034 102.8973 109.9655 109.6607 111.8136 113.0212 107.6533 108.2117 109.6752 106.293 106.5056 108.2994 112.4434 110.0818 112.1318 107.3323 114.2088 109.4947 108.4014 109.454 108.9712 105.9812 115.3546 109.0376 107.3063 109.077 108.8152 106.9211 103.5841 112.7952 111.4032 112.4365 110.3833 106.3426 112.6437 121.056 126.2919 112.211 122.6172 125.1378 111.0586 111.0099 111.5999 107.7534 107.6087 107.6306 111.5937 112.1394 110.343 107.905 107.2137 107.4238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 19 19 19 3 3 3 19 19 19 6 6 6 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 6 6 6 13 13 13 1 1 1 9 9 9 14 14 14 1 1 5 5 14 14 3 3 3 17 17 17 18 18 18 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 5 5 24 24 25 25 3 3 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 5 9 14 5 9 14 2 15 16 2 15 16 1 15 16 1 15 16 1 15 16 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 8 17 18 8 17 18 8 17 18 10 26 10 26 10 26 10 24 25 10 24 25 10 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 9 27 9 27 9 27 8 27 8 69.2685 -172.7788 -53.4392 -59.7331 58.2196 177.5592 174.1024 -63.4973 53.575 -57.2502 65.1501 -177.7776 171.6367 46.5279 -69.022 -60.6146 174.2766 58.7267 55.8939 -69.2148 175.2352 -175.5839 61.2865 -53.9008 57.7416 -65.388 179.4247 -59.7662 177.1041 61.9169 -68.7385 168.1606 52.6923 56.8221 -66.2789 178.2529 174.5018 51.4008 -64.0675 136.4047 18.0331 -100.3977 13.7483 -104.6233 136.9459 -103.0219 138.6064 20.1756 -134.2134 46.7764 -8.2936 172.6962 108.6934 -70.3168 -14.2452 -136.079 104.4124 102.9489 -18.885 -138.3935 -137.6372 100.5289 -18.9796 175.8412 55.9806 -64.0865 -61.0071 179.1323 59.0652 54.4722 -65.3883 174.5446 59.4178 -61.7804 178.5086 -177.5021 61.2997 -58.4113 -61.1947 177.6071 57.8962 9.7187 -172.3024 131.7921 -50.229 -109.641 68.3379 -0.8425 -178.7608 178.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:11,12,6,7,10,8,9,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:33NCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s3;s2;s2;s5;s3;s8s9;s6;s7;s2;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.490167 0.000000 1.485356 3.839306 0.000000 1.495029 1.548842 2.486188 0.000000 2.586763 4.547388 1.565670 3.154199 0.000000 3.822919 1.543198 4.989678 2.523143 5.390855 0.000000 3.089899 1.542604 4.438851 2.550517 5.517971 2.573861 0.000000 3.631366 5.832967 2.486651 4.542522 1.546512 6.794122 6.710325 0.000000 2.448690 4.933823 1.521777 3.807931 2.435386 6.251868 5.302693 2.367753 0.000000 3.452489 5.893747 2.374173 4.719180 2.425218 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4.675493 1.581617 3.239924 0.000000 3.860161 1.552979 5.050970 2.541738 5.600343 0.000000 3.037706 1.555271 4.371846 2.576202 5.549143 2.606045 0.000000 3.755031 6.066518 2.519744 4.688034 1.562989 7.105914 6.787055 0.000000 2.486111 4.979800 1.523905 3.841394 2.428941 6.329348 5.194744 2.392662 0.000000 3.548103 6.044245 2.399310 4.816511 2.425141 7.314166 6.440721 1.523173 1.357165 0.000000 5.096985 2.600311 6.415575 3.946628 7.019198 1.543872 3.131170 8.484479 7.575929 8.599828 0.000000 3.844181 2.620514 4.879943 3.224622 6.137008 3.147127 1.545740 7.389849 5.761268 7.056278 3.712335 0.000000 2.697049 1.115159 4.124793 2.159778 4.784511 2.159297 2.157286 6.074187 5.068103 6.028936 2.812481 3.534936 0.000000 2.079954 4.079451 1.111255 2.672497 2.221862 5.116405 4.429623 3.134744 2.167185 3.059740 6.538625 4.572711 4.599492 0.000000 2.176227 2.178911 2.863140 1.119738 3.007671 2.652024 3.526565 4.547616 4.290106 5.012521 4.109065 4.179459 2.535364 3.119193 0.000000 2.100336 2.190043 2.700986 1.108951 3.545522 2.855172 2.810304 4.971092 4.074606 5.099604 4.305563 2.880818 3.084819 2.384839 1.783345 0.000000 2.633600 4.370785 2.197249 3.126731 1.107458 5.233015 5.439038 2.204105 3.041600 3.042810 6.560727 6.249110 4.265712 3.028970 2.677791 3.729354 0.000000 3.223532 4.944584 2.248022 3.433069 1.104014 5.616767 5.907349 2.227544 3.309640 3.306885 7.111756 6.297669 5.219390 2.409953 3.014160 3.496250 1.781516 0.000000 1.031048 2.727524 2.084865 2.092589 2.846348 4.113310 3.349826 3.826619 2.705247 3.582635 5.183174 4.459606 2.472933 2.960304 2.536250 2.980407 2.534240 3.653152 0.000000 4.195418 2.188917 5.207124 2.786654 5.810827 1.109072 2.898385 7.339812 6.554111 7.574527 2.180394 2.859336 3.083891 5.033074 2.958348 2.649979 5.626250 5.664724 4.679997 0.000000 4.049588 2.175191 5.098135 2.709221 5.326586 1.109780 3.542158 6.851995 6.451844 7.272724 2.174661 4.160618 2.480255 5.254524 2.341592 3.152750 4.829010 5.256635 4.207048 1.771835 0.000000 3.961741 2.184229 5.364275 3.515498 6.491146 2.898805 1.108039 7.708071 6.097759 7.324451 2.841947 2.176383 2.416536 5.506505 4.342761 3.855872 6.265216 6.893815 4.066304 3.349946 3.876470 0.000000 2.599076 2.160340 3.875132 2.725086 5.198582 3.528731 1.106497 6.255351 4.422196 5.702837 4.138180 2.171840 2.474780 4.039379 3.772178 3.040515 5.162214 5.721228 2.841752 3.863212 4.325349 1.779263 0.000000 4.413219 6.595290 3.395722 5.312351 2.238202 7.591712 7.432718 1.107131 3.222593 2.198413 8.908418 8.183197 6.441598 4.143916 5.027999 5.749109 2.396242 2.875214 4.256466 7.938507 7.225134 8.277129 6.913236 0.000000 4.543885 6.819014 3.160370 5.350274 2.222264 7.769008 7.515061 1.109161 3.067005 2.174203 9.213455 7.941273 6.950994 3.442742 5.181918 5.439144 3.044290 2.407665 4.779644 7.872511 7.502876 8.496256 7.020229 1.773990 0.000000 2.819891 5.125596 2.289288 4.219413 3.476260 6.574626 5.015482 3.451584 1.094434 2.190437 7.701370 5.539936 5.222211 2.715971 4.883454 4.408056 4.011667 4.322723 3.024618 6.794587 6.863379 5.851689 4.096211 4.228281 4.067443 0.000000 4.519389 7.009197 3.453795 5.853368 3.477585 8.332324 7.303741 2.306461 2.180397 1.095687 9.570443 7.934649 6.931545 4.056405 6.081813 6.144387 4.021122 4.326199 4.459844 8.618296 8.313553 8.139696 6.478327 2.668992 2.734008 2.635615 0.000000 6.001246 3.554240 7.239600 4.735027 7.713081 2.198416 4.163720 9.221518 8.485400 9.462296 1.105746 4.529476 3.797586 7.306197 4.721444 4.996224 7.235207 7.683876 6.120651 2.539889 2.491326 3.898632 5.201188 9.620758 9.898553 8.677464 10.463988 0.000000 5.205121 2.842522 6.591885 4.249623 7.131467 2.198647 3.436897 8.524447 7.642515 8.606832 1.106867 4.369970 2.601795 6.890633 4.359762 4.842330 6.538838 7.351850 5.069804 3.107838 2.561787 2.969165 4.276716 8.836137 9.347370 7.760321 9.527258 1.787239 0.000000 5.383008 2.912901 6.731693 4.343448 7.542934 2.204715 2.856081 8.971213 7.796993 8.927326 1.105056 3.211633 3.253202 6.770161 4.746480 4.562969 7.190466 7.677949 5.539581 2.535189 3.105925 2.347394 3.901046 9.478187 9.690258 7.776412 9.863223 1.784128 1.785283 0.000000 3.494221 2.901537 4.249807 2.934777 5.515537 3.501926 2.206642 6.735939 5.180865 6.448505 4.412079 1.105519 3.911168 3.745687 3.888523 2.275274 5.795027 5.581887 4.306897 3.041411 4.352235 3.108393 2.539630 7.611905 7.173094 5.032582 7.347445 5.164217 5.110998 4.096274 0.000000 4.610269 2.927904 5.651565 3.689567 6.758694 2.868953 2.213903 8.114751 6.680019 7.931032 3.227749 1.106078 3.885082 5.303131 4.453036 3.292030 6.808022 6.787973 5.209783 2.352222 3.910883 2.553462 3.109775 8.881676 8.633725 6.552626 8.859584 3.846327 4.083904 2.655149 1.788141 0.000000 4.558378 3.564164 5.540253 4.188587 6.921687 4.164472 2.190947 8.056344 6.202391 7.543771 4.499917 1.105714 4.339845 5.212259 5.204173 3.851697 7.092065 7.153747 5.129425 3.907905 5.211925 2.507709 2.499600 8.880727 8.601316 5.794808 8.330425 5.320483 5.084361 3.798912 1.779965 1.782817 0.000000 2.0713575 0.3533523 0.3222040 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 6080 LenP2D= 20261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.96D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -485.470597580513 -485.570334860165 -0.099737279652 -485.794463198977 -0.224128338812 -485.793929923156 0.000533275822 -485.796584322702 -0.002654399547 -485.796829465885 -0.000245143183 -485.796850638300 -0.000021172414 -485.796852097334 -0.000001459034 -485.796990830024 -0.000138732691 -485.796991089840 -0.000000259816 -485.796991087898 0.000000001942 -485.796991102302 -0.000000014405 -485.796991102557 -0.000000000254 -485.796991102591 -0.000000000034 -485.796991102617 -0.000000000027 -485.796991102613 0.000000000004 -485.796991103 16 4.834557592138e+02 -2.564986302477e+03 8.768502707846e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 939524096 MDV= 852258599 LenX= 852258599 LenY= 852231914 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31370783e-01 5.14463049e-01 -3.51529787e-02 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 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 -0.006343502 0.000970006 -0.017974703 0.005035445 0.005662485 -0.003850990 -0.003463484 -0.006887925 0.003444048 0.002855025 -0.010125592 0.008034327 0.000781662 0.000071561 -0.005458163 0.001115035 0.001782358 -0.000529902 0.003365048 -0.005543207 0.010596482 0.005739149 0.007323790 -0.000648791 -0.012476250 -0.001388340 -0.010283443 0.008748348 0.011921858 0.001286318 -0.005586397 0.000404889 -0.001540263 -0.001162123 -0.001570516 -0.002506456 0.000517003 0.000594964 -0.004206468 -0.003529238 0.001348255 0.005989950 -0.000018774 0.003940100 0.000396682 0.001633980 0.002078430 0.002667643 -0.003789319 0.000316436 0.002256987 0.000576612 0.001668373 -0.002980747 0.001360321 0.001861384 0.005197448 0.000489430 0.000265496 -0.000489033 0.001223724 0.000509264 0.000688576 -0.000969776 -0.000581433 0.000341441 -0.001261403 0.002660024 -0.000898936 0.002492483 0.002067712 0.001873943 0.002501993 0.000951580 -0.000899194 0.000257721 -0.011263069 0.003774374 0.009031082 -0.006491412 0.007685932 -0.004958707 0.004362322 -0.002116599 0.002733041 0.002112653 0.006220029 -0.003078066 -0.004616989 0.000462806 0.003385340 -0.000717386 -0.004440546 -0.005497095 0.002305408 -0.002654340 -0.001708306 -0.005993476 0.000561587 0.017974703 0.004769267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -485.802221312060 -485.802243216215 -0.000021904155 -485.802243234754 -0.000000018539 -485.802243254514 -0.000000019759 -485.802243258174 -0.000000003660 -485.802243259075 -0.000000000901 -485.802243259087 -0.000000000012 -485.802243259101 -0.000000000014 -485.802243259 8 4.830769155899e+02 -2.552616557254e+03 8.709055651625e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 939524096 MDV= 852258599 LenX= 852258599 LenY= 852231914 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 H 1S 2S 14 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|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 1.15935 0.83098 0.83298 0.75971 0.91884 1.20381 0.92382 0.10940 0.44190 0.10663 1.17437 0.81409 0.72432 0.57111 0.85158 0.86497 0.88336 0.01880 0.01260 0.08473 1.17440 0.81413 0.73632 0.55728 0.82321 0.86261 0.89633 0.01494 0.07285 0.17234 1.17434 0.81419 0.72884 0.65105 0.83090 0.90231 0.89051 0.05441 0.21367 0.16568 1.17435 0.81423 0.72629 0.62409 0.84678 0.87824 0.91811 0.09969 0.14005 0.23956 1.17430 0.81425 0.72226 0.63175 0.85889 0.89773 0.89482 0.06171 0.17123 0.16856 1.17430 0.81427 0.72230 0.63946 0.92397 0.85988 0.87020 0.15118 0.09867 0.13038 1.17431 0.81425 0.72708 0.63982 0.87480 0.87862 0.90712 0.12016 0.13368 0.19643 1.17449 0.81408 0.75789 0.50221 0.89290 0.90524 0.77904 0.03837 0.19241 0.21239 1.17451 0.81419 0.75904 0.49402 0.92309 0.86770 0.77775 0.12757 0.05226 0.22039 1.17425 0.81435 0.72383 0.69078 0.87939 0.91927 0.90281 0.16158 0.23659 0.21033 1.17425 0.81439 0.72415 0.68711 0.91318 0.90599 0.88271 0.24314 0.21682 0.16322 0.51580 0.31040 0.51590 0.26649 0.51510 0.30262 0.51615 0.28073 0.51334 0.27680 0.51601 0.26451 0.50545 0.26096 0.51445 0.28417 0.51452 0.29508 0.51605 0.28781 0.51092 0.26315 0.51312 0.27251 0.51095 0.27004 0.51346 0.23444 0.51446 0.25648 0.51122 0.27594 0.51083 0.28011 0.51235 0.26423 0.51240 0.26762 0.51275 0.27112 0.51119 0.27523 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 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 -0.287431 0.000070 -0.124407 -0.425888 -0.461385 -0.395499 -0.384607 -0.466275 -0.269018 -0.210513 -0.713179 -0.724962 0.173798 0.217613 0.182275 0.203114 0.209860 0.219476 0.233586 0.201379 0.190398 0.196135 0.225928 0.214369 0.219010 0.252099 0.229057 0.212839 0.209058 0.223419 0.219977 0.216131 0.213574 0.00000 1.71159431e-01 4.69836077e-01 -6.20927240e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4350 1.1942 -0.0158 1.2711 -74.8016 -77.0818 -75.6888 0.8298 0.2243 0.1329 1.0558 -1.2244 0.1686 0.8298 0.2243 0.1329 50.3524 -8.5765 0.8364 11.5500 1.3640 3.2427 10.4032 -0.3676 3.5975 -1.7731 -3927.8757 -653.5164 -256.1923 -19.9325 24.4047 -33.9407 -6.0889 -26.3730 -0.6160 -772.3023 -712.6928 -155.4428 -19.1525 3.1572 -10.7598 0 -485.8022433 5.303E-9 8.334E-6 0.7849362,-0.9103009,0.1253647,0.6169332,0.1667319,0.0987862 C01 [X(C11H21N1)] 0.1711594 0.4698361 -0.0062093 @ -0.000013426 0.000006059 -0.000011778 0.000002088 -0.000004699 0.000002105 0.000018970 -0.000017661 -0.000012793 0.000006728 0.000004364 0.000004170 0.000000435 0.000005214 0.000030253 -0.000004410 0.000000193 -0.000009017 0.000001260 0.000008993 -0.000000057 0.000004975 -0.000012473 -0.000027575 -0.000012244 0.000005501 0.000014397 -0.000002057 0.000009507 0.000018265 0.000001858 0.000004588 -0.000008403 0.000000933 -0.000005863 0.000009433 0.000001334 0.000005217 -0.000004026 0.000001435 -0.000011097 0.000007576 -0.000004145 -0.000001141 -0.000007158 0.000000077 -0.000009659 0.000001440 -0.000007966 -0.000004427 -0.000008308 -0.000000937 0.000006091 0.000001912 0.000001798 0.000006036 -0.000004638 0.000000828 -0.000005668 -0.000005969 -0.000001206 -0.000002407 -0.000013578 0.000001550 0.000007287 0.000006279 -0.000001012 0.000001973 0.000010786 0.000000348 0.000007115 -0.000013829 0.000004092 -0.000005088 0.000002040 -0.000001492 0.000006809 0.000010304 -0.000000853 0.000009401 0.000006572 -0.000000191 -0.000002164 -0.000010507 -0.000003016 0.000005968 -0.000011089 -0.000001000 0.000003795 -0.000003446 0.000000351 -0.000008345 0.000009345 0.000002533 -0.000011150 0.000006187 0.000002363 -0.000002267 0.000011108 146.12439999999998 AuxInfo=1/0/N:11,12,6,7,10,8,9,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:33NCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s3;s2;s2;s5;s3;s8s9;s6;s7;s2;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000222024 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:11,12,6,7,10,8,9,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:33NCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s3;s2;s2;s5;s3;s8s9;s6;s7;s2;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9866.inp" -scrdir="/scratch/" chk=000222024-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 000222024 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000055 0.000019 0.031679 0.010640 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.333109e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 712.8318378764 162 372 162 47 47 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 33 33 33 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 0 146.12439999999998 AuxInfo=1/0/N:11,12,6,7,10,8,9,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:33NCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s3;s2;s2;s5;s3;s8s9;s6;s7;s2;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.510012 0.000000 1.479887 3.869653 0.000000 1.478845 1.551707 2.510246 0.000000 2.606180 4.675492 1.581618 3.239924 0.000000 3.860161 1.552979 5.050970 2.541738 5.600342 0.000000 3.037706 1.555271 4.371847 2.576202 5.549144 2.606046 0.000000 3.755031 6.066518 2.519744 4.688035 1.562989 7.105914 6.787055 0.000000 2.486111 4.979799 1.523905 3.841395 2.428940 6.329347 5.194744 2.392661 0.000000 3.548103 6.044245 2.399310 4.816511 2.425142 7.314165 6.440721 1.523172 1.357165 0.000000 5.096984 2.600311 6.415575 3.946628 7.019198 1.543872 3.131170 8.484479 7.575929 8.599828 0.000000 3.844181 2.620514 4.879943 3.224622 6.137008 3.147127 1.545740 7.389849 5.761268 7.056278 3.712335 0.000000 2.697048 1.115159 4.124794 2.159778 4.784511 2.159296 2.157286 6.074187 5.068103 6.028937 2.812480 3.534936 0.000000 2.079954 4.079451 1.111255 2.672497 2.221862 5.116404 4.429623 3.134744 2.167185 3.059740 6.538624 4.572710 4.599492 0.000000 2.176226 2.178911 2.863140 1.119738 3.007671 2.652024 3.526566 4.547616 4.290106 5.012521 4.109064 4.179458 2.535364 3.119192 0.000000 2.100336 2.190043 2.700986 1.108951 3.545522 2.855172 2.810304 4.971092 4.074606 5.099604 4.305563 2.880818 3.084819 2.384839 1.783345 0.000000 2.633601 4.370785 2.197250 3.126732 1.107458 5.233015 5.439038 2.204106 3.041600 3.042810 6.560726 6.249111 4.265712 3.028970 2.677791 3.729354 0.000000 3.223532 4.944584 2.248022 3.433069 1.104014 5.616766 5.907349 2.227545 3.309640 3.306884 7.111756 6.297669 5.219390 2.409953 3.014159 3.496250 1.781516 0.000000 1.031048 2.727523 2.084865 2.092589 2.846348 4.113309 3.349826 3.826619 2.705247 3.582635 5.183173 4.459606 2.472933 2.960304 2.536250 2.980406 2.534240 3.653152 0.000000 4.195418 2.188917 5.207124 2.786654 5.810826 1.109072 2.898385 7.339812 6.554111 7.574527 2.180394 2.859335 3.083891 5.033073 2.958347 2.649979 5.626250 5.664724 4.679997 0.000000 4.049587 2.175191 5.098135 2.709221 5.326586 1.109780 3.542158 6.851996 6.451844 7.272724 2.174661 4.160618 2.480254 5.254524 2.341592 3.152750 4.829011 5.256635 4.207047 1.771835 0.000000 3.961741 2.184230 5.364275 3.515498 6.491146 2.898805 1.108039 7.708071 6.097759 7.324451 2.841947 2.176383 2.416536 5.506505 4.342761 3.855873 6.265216 6.893816 4.066304 3.349946 3.876470 0.000000 2.599075 2.160340 3.875132 2.725086 5.198582 3.528731 1.106497 6.255351 4.422196 5.702837 4.138180 2.171840 2.474780 4.039378 3.772177 3.040515 5.162214 5.721228 2.841752 3.863212 4.325349 1.779263 0.000000 4.413219 6.595290 3.395723 5.312351 2.238203 7.591712 7.432718 1.107132 3.222593 2.198413 8.908417 8.183197 6.441598 4.143916 5.027999 5.749109 2.396242 2.875214 4.256466 7.938507 7.225134 8.277130 6.913236 0.000000 4.543885 6.819014 3.160370 5.350274 2.222264 7.769008 7.515061 1.109161 3.067005 2.174203 9.213455 7.941273 6.950994 3.442742 5.181917 5.439144 3.044290 2.407664 4.779644 7.872510 7.502876 8.496256 7.020228 1.773991 0.000000 2.819891 5.125595 2.289287 4.219413 3.476260 6.574625 5.015481 3.451584 1.094434 2.190436 7.701369 5.539936 5.222211 2.715970 4.883453 4.408055 4.011667 4.322723 3.024618 6.794586 6.863379 5.851689 4.096211 4.228281 4.067443 0.000000 4.519390 7.009197 3.453795 5.853368 3.477585 8.332324 7.303741 2.306461 2.180397 1.095687 9.570442 7.934649 6.931545 4.056406 6.081813 6.144387 4.021122 4.326199 4.459844 8.618296 8.313553 8.139697 6.478327 2.668992 2.734008 2.635615 0.000000 6.001245 3.554240 7.239599 4.735026 7.713081 2.198416 4.163720 9.221518 8.485400 9.462295 1.105745 4.529475 3.797585 7.306196 4.721443 4.996223 7.235207 7.683876 6.120651 2.539889 2.491325 3.898631 5.201187 9.620758 9.898553 8.677463 10.463987 0.000000 5.205121 2.842523 6.591886 4.249623 7.131467 2.198647 3.436897 8.524448 7.642516 8.606833 1.106867 4.369971 2.601795 6.890633 4.359763 4.842330 6.538838 7.351850 5.069804 3.107839 2.561787 2.969166 4.276717 8.836137 9.347370 7.760321 9.527258 1.787238 0.000000 5.383007 2.912900 6.731693 4.343447 7.542934 2.204715 2.856081 8.971213 7.796993 8.927326 1.105055 3.211633 3.253201 6.770161 4.746479 4.562968 7.190466 7.677948 5.539580 2.535189 3.105924 2.347394 3.901046 9.478187 9.690257 7.776411 9.863223 1.784128 1.785283 0.000000 3.494221 2.901537 4.249807 2.934778 5.515537 3.501927 2.206643 6.735940 5.180866 6.448506 4.412079 1.105519 3.911168 3.745687 3.888523 2.275274 5.795028 5.581887 4.306898 3.041410 4.352235 3.108393 2.539631 7.611906 7.173094 5.032582 7.347445 5.164216 5.110999 4.096274 0.000000 4.610269 2.927904 5.651564 3.689566 6.758694 2.868953 2.213903 8.114751 6.680019 7.931032 3.227748 1.106078 3.885082 5.303130 4.453036 3.292030 6.808022 6.787973 5.209782 2.352221 3.910883 2.553462 3.109774 8.881676 8.633725 6.552625 8.859584 3.846326 4.083904 2.655149 1.788141 0.000000 4.558378 3.564164 5.540254 4.188587 6.921687 4.164473 2.190947 8.056345 6.202391 7.543772 4.499917 1.105714 4.339845 5.212259 5.204173 3.851698 7.092066 7.153747 5.129425 3.907905 5.211925 2.507710 2.499601 8.880728 8.601316 5.794808 8.330425 5.320483 5.084362 3.798912 1.779965 1.782817 0.000000 C11H21N 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 0 146.12439999999998 AuxInfo=1/0/N:11,12,6,7,10,8,9,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,7.3/rA:33NCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1s2;s3;s2;s2;s5;s3;s8s9;s6;s7;s2;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0713574 0.3533523 0.3222040 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= 6555 NPrTT= 32193 LenC2= 6080 LenP2D= 20261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.96D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -485.489777755377 -485.584603383807 -0.094825628430 -485.799984540000 -0.215381156192 -485.799138904199 0.000845635801 -485.801831600536 -0.002692696337 -485.802082413866 -0.000250813330 -485.802105190232 -0.000022776366 -485.802106493496 -0.000001303264 -485.802243651051 -0.000137157555 -485.802243958917 -0.000000307866 -485.802243951011 0.000000007906 -485.802243979876 -0.000000028865 -485.802243980604 -0.000000000728 -485.802243980899 -0.000000000295 -485.802243980928 -0.000000000029 -485.802243980925 0.000000000003 -485.802243981 16 4.830769021555e+02 -2.552616586054e+03 8.709056020410e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431066. IVT= 99568 IEndB= 99568 NGot= 939524096 MDV= 852258323 LenX= 852258323 LenY= 852231638 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= 13203 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89341049. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 5.41D-15 1.00D-09 XBig12= 1.53D+02 7.19D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.41D-15 1.00D-09 XBig12= 4.02D+01 2.84D+00. 99 vectors produced by pass 2 Test12= 5.41D-15 1.00D-09 XBig12= 9.13D-02 4.01D-02. 99 vectors produced by pass 3 Test12= 5.41D-15 1.00D-09 XBig12= 1.40D-05 4.45D-04. 38 vectors produced by pass 4 Test12= 5.41D-15 1.00D-09 XBig12= 8.24D-10 3.00D-06. 3 vectors produced by pass 5 Test12= 5.41D-15 1.00D-09 XBig12= 1.37D-14 9.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 437 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.381 -2.607 115.591 -2.686 -3.252 99.004 222.873 -14.688 185.930 -6.751 -4.479 170.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1468.800S Fri Dec 1 06:44:56 2017 -13.96926 -9.92182 -9.90731 -9.89506 -9.89452 -9.89093 -9.88829 -9.88724 -9.88431 -9.87658 -9.87420 -9.87078 -0.81698 -0.74755 -0.71791 -0.66038 -0.63948 -0.63254 -0.60190 -0.55791 -0.54215 -0.51214 -0.48291 -0.46635 -0.44255 -0.41736 -0.41279 -0.39771 -0.39336 -0.37103 -0.35046 -0.34634 -0.34046 -0.33251 -0.32579 -0.31506 -0.31004 -0.30522 -0.30163 -0.29636 -0.29347 -0.28783 -0.26317 -0.26046 -0.25899 -0.20878 -0.15919 -0.01476 0.08116 0.08397 0.09339 0.09836 0.10058 0.11185 0.12064 0.12390 0.13349 0.14315 0.14610 0.14735 0.15826 0.15915 0.16507 0.16665 0.16971 0.17332 0.18362 0.18395 0.18681 0.20017 0.20711 0.20811 0.21924 0.22544 0.23490 0.23891 0.24260 0.25631 0.26541 0.26965 0.27891 0.29125 0.29753 0.30747 0.31076 0.31445 0.32127 0.33317 0.33887 0.34905 0.35660 0.36243 0.36931 0.37422 0.37916 0.39717 0.41140 0.42291 0.42618 0.43578 0.44479 0.45453 0.46574 0.47070 0.49623 0.50594 0.50959 0.54640 0.55214 0.56482 0.58032 0.59211 0.62005 0.67149 0.70934 0.76244 0.81744 0.85653 0.87622 0.89144 0.91351 0.92726 0.94459 0.96008 0.97803 0.99025 1.00654 1.03601 1.03807 1.04993 1.06401 1.07901 1.08121 1.09960 1.10860 1.13285 1.14169 1.15223 1.15858 1.18056 1.19365 1.20997 1.22575 1.28186 1.32489 1.35810 1.37498 1.42419 1.45378 1.59749 22.40649 22.50132 22.55808 22.58870 22.60466 22.63220 22.66372 22.67174 22.68037 22.69294 22.71544 31.53811 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 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 -0.287391 -0.000004 -0.124488 -0.425904 -0.461375 -0.395443 -0.384538 -0.466274 -0.268983 -0.210507 -0.713190 -0.724983 0.173800 0.217637 0.182270 0.203122 0.209860 0.219481 0.233576 0.201375 0.190390 0.196125 0.225916 0.214374 0.219014 0.252081 0.229056 0.212841 0.209057 0.223417 0.219984 0.216128 0.213573 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.053815 0.173796 0.093149 -0.040512 -0.032034 -0.003677 0.037503 -0.032886 -0.016902 0.018548 -0.067874 -0.075297 0.00000 1.80620994e-01 -4.66199711e-01 1.15628778e-02 1.57381064e+02 -2.60663900e+00 1.15590753e+02 -2.68649873e+00 -3.25172166e+00 9.90044359e+01 -11.5771 -0.0005 -0.0002 -0.0002 6.4866 15.3619 38.2306 40.9101 58.0981 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.8588 40.5041 57.8171 73.9022 89.2310 126.7884 148.6715 210.2504 214.7427 241.5140 247.6739 279.0292 306.3365 348.6801 411.9180 471.8063 516.2443 533.8153 614.7462 678.7464 739.0924 743.2368 765.5649 769.1875 813.9266 824.8945 858.0137 901.2771 918.1211 952.8439 959.1394 972.1808 984.8511 1005.5337 1012.8361 1028.3965 1041.7208 1059.2810 1068.2642 1098.1372 1124.1491 1134.0539 1152.0548 1158.8472 1171.6005 1192.4980 1209.5541 1248.1083 1253.3901 1260.9453 1279.2374 1282.1171 1287.4771 1303.8612 1329.3009 1341.7597 1350.3637 1357.9180 1373.2534 1389.0765 1390.9874 1445.7427 1460.2064 1462.0095 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