Gaussian 09 GINC-KIMIK2064 CBGUSER 000022010 EM64L-G09RevD.01 25-Apr-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 220.18459999999993 0 1 AuxInfo=1/0/N:18,15,5,3,7,17,16,4,14,8,13,6,11,9,10,12,2,1/CRV:6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:38N2NCCCC3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s1s6s8;s2s6;s10;s1s11;s12;s11;s13;s13;s14s16;s15;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s14;s15;s15;s16;s2;s2;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18048.inp" -scrdir="/scratch/" chk=000022010.chk nprocshared=4 mem=3GB #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 000022010 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 11 11 12 13 13 14 14 15 15 15 16 16 17 18 18 18 9 12 10 33 34 4 5 19 20 6 21 22 7 23 24 9 10 8 25 26 9 27 28 11 12 14 13 15 16 17 29 18 30 31 17 32 35 36 37 38 1.3596 1.3447 1.4207 1.009 1.0087 1.5288 1.528 1.0971 1.0976 1.5038 1.0909 1.0987 1.5283 1.0972 1.0972 1.3923 1.3975 1.5276 1.0974 1.097 1.5055 1.0964 1.098 1.4004 1.4052 1.4056 1.3924 1.4973 1.3969 1.3918 1.0849 1.5243 1.0967 1.0978 1.389 1.0869 1.0857 1.0952 1.0946 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 10 10 33 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 9 5 5 5 8 8 25 7 7 7 9 9 27 1 1 6 2 2 6 10 10 12 1 1 11 12 12 15 11 11 17 13 13 13 18 18 30 13 13 17 14 14 16 15 15 15 36 36 37 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 33 34 34 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 9 10 10 8 25 26 25 26 26 9 27 28 27 28 28 6 8 8 6 11 11 12 14 14 11 13 13 15 16 16 17 29 29 18 30 31 30 31 31 17 32 32 16 35 35 36 37 38 37 38 38 119.5119 120.8725 121.5051 116.5404 113.9742 110.6952 107.9745 110.1507 107.1838 106.5035 113.0605 107.9796 109.7904 114.0087 108.0566 103.4825 114.888 108.0882 109.6035 108.0876 109.577 106.2218 122.7365 120.1689 117.0944 113.749 107.338 110.0322 108.0011 110.7633 106.6287 113.0879 111.2828 108.0247 109.8299 108.311 105.9952 122.8419 115.4919 121.6662 119.7375 119.2823 120.979 117.8783 121.7643 120.3574 121.6937 120.1583 118.148 120.3593 121.6025 118.0382 120.4096 123.2768 116.3114 112.1447 111.0106 109.7137 109.7888 109.0189 104.8964 119.9628 120.8199 119.217 119.5196 120.2487 120.2315 111.2793 110.1672 111.2985 108.037 107.8891 108.0414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 33 33 34 34 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 21 21 22 22 3 3 3 23 23 23 24 24 24 4 4 10 10 4 4 9 9 5 5 5 25 25 25 26 26 26 7 7 27 27 28 28 2 2 6 6 10 10 14 14 10 10 12 12 1 1 11 11 12 12 12 16 16 16 12 12 15 15 11 11 29 29 13 13 13 30 30 30 31 31 31 13 13 32 32 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 9 9 12 12 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 6 8 11 13 6 11 6 11 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 9 10 9 10 9 10 8 25 26 8 25 26 8 25 26 1 8 1 8 2 11 2 11 9 27 28 9 27 28 9 27 28 1 6 1 6 1 6 12 14 12 14 1 13 1 13 17 29 17 29 15 16 15 16 18 30 31 18 30 31 17 32 17 32 16 35 16 35 36 37 38 36 37 38 36 37 38 14 35 14 35 -0.2234 179.7653 -0.0106 -179.9416 24.2848 -156.1207 -168.0211 11.5734 -79.0974 153.8123 41.6471 45.7236 -81.3667 166.468 161.943 34.8527 -77.3125 65.4609 -173.7699 -58.4108 -59.65 61.1192 176.4783 -175.1309 -54.3618 60.9973 63.2299 -116.9315 -172.9297 6.9089 -58.4947 121.3439 -65.664 174.9259 59.2726 173.5665 54.1564 -61.4968 58.2218 -61.1884 -176.8416 -179.8018 0.2103 0.355 -179.633 -0.5218 179.8907 179.3256 -0.2618 80.0278 -44.1533 -160.1131 -160.9397 74.8792 -41.0806 -44.5168 -168.6979 75.3422 116.0595 -63.9517 -118.9689 61.0199 -3.6354 176.3534 -179.5392 0.4783 0.0501 -179.9324 0.0932 -179.9744 -179.9239 0.0084 179.9953 0.543 0.0132 -179.4392 -0.0413 179.9115 -179.9747 -0.0219 -90.0423 33.1777 148.6547 90.0032 -146.7768 -31.2997 0.0138 179.8409 179.9677 -0.2052 -0.0215 -179.8485 179.4677 -0.3593 -59.6314 -179.4352 60.7431 176.4637 56.6599 -63.1618 62.0701 -57.7337 -177.5554 0.0083 179.8353 -179.8216 0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10109 LenP2D= 33186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.28D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00438 0.00586 0.00681 0.00745 0.01053 0.01219 0.01323 0.01494 0.01605 0.01749 0.01832 0.01942 0.02071 0.02107 0.02144 0.02180 0.02185 0.02218 0.02219 0.02344 0.02699 0.03086 0.03992 0.04298 0.04467 0.04723 0.04778 0.04962 0.05400 0.05452 0.05589 0.05727 0.06021 0.06508 0.07219 0.08267 0.08526 0.08771 0.08837 0.09343 0.09586 0.09784 0.10237 0.12521 0.12805 0.12862 0.14208 0.15877 0.15921 0.15999 0.16003 0.16010 0.16027 0.16052 0.16137 0.16662 0.21804 0.21935 0.22218 0.23365 0.23583 0.24180 0.24993 0.25000 0.25057 0.25234 0.28120 0.28919 0.29163 0.29609 0.29950 0.30606 0.31630 0.32937 0.33307 0.33841 0.33906 0.33930 0.33958 0.33984 0.33999 0.34001 0.34021 0.34054 0.34096 0.34149 0.34221 0.34277 0.34529 0.35143 0.35236 0.35368 0.35471 0.40158 0.41820 0.42260 0.43649 0.44876 0.45588 0.46076 0.46276 0.46575 0.47101 0.49214 0.52274 0.52664 0.54377 RFO step: Lambda=-4.61233768D-08. 1 2 0.00069560 0.00000058 0.00000072 0.00000051 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 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 2.55666 2.62345 2.62732 1.91668 1.91610 2.94622 2.92342 2.09353 2.09517 2.87655 2.09168 2.09666 2.92359 2.09528 2.09922 2.71529 2.67940 2.94204 2.09394 2.09399 2.87565 2.09851 2.08499 2.74805 2.73076 2.70374 2.73113 2.86943 2.64934 2.64083 2.07324 2.93395 2.08685 2.09202 2.69455 2.07268 2.07055 2.08935 2.08998 2.08491 2.06523 2.11270 2.11234 2.05815 1.98257 1.90559 1.89833 1.92108 1.88771 1.86470 1.99534 1.89659 1.88757 1.93767 1.91096 1.82757 2.01767 1.89926 1.89166 1.89953 1.89368 1.85539 2.08823 2.13241 2.06236 2.00481 1.88490 1.92163 1.88687 1.90157 1.85811 1.99117 1.89785 1.91254 1.93128 1.85372 1.87351 2.16629 2.01126 2.10534 2.12386 2.07855 2.08077 2.05381 2.15014 2.07923 2.13745 2.05377 2.09197 2.09422 2.07405 2.11476 2.10277 2.11738 2.06303 1.96151 1.90592 1.90902 1.88703 1.91034 1.88855 2.11994 2.07935 2.08389 2.09833 2.09509 2.08977 1.94189 1.93066 1.91579 1.88829 1.89489 1.89113 0.00110 -3.11478 0.01883 -3.12278 0.03066 -3.11160 -3.11271 0.02821 -1.41694 2.69112 0.71660 0.73433 -1.44080 2.86787 2.76312 0.58799 -1.38653 1.05695 -3.08318 -1.07249 -1.08582 1.05724 3.06793 -3.11713 -0.97407 1.03662 1.18914 -1.93158 -2.94090 0.22156 -0.93157 2.23089 -1.07105 3.10523 1.08308 3.06921 0.96231 -1.05984 1.05731 -1.04960 -3.07175 3.13595 -0.03267 -0.02568 3.08889 0.00859 -3.13233 -3.11243 0.02984 1.40222 -0.76253 -2.80545 -2.77514 1.34330 -0.69963 -0.76257 -2.92732 1.31294 1.99295 -1.12391 -2.14356 1.02277 -0.11564 3.05069 3.13055 -0.01468 -0.01169 3.12626 -0.01343 3.12818 3.13165 -0.00993 -3.12592 0.01337 0.01198 -3.13191 -0.01885 3.14128 3.12273 -0.00033 -1.37995 0.71398 2.77770 1.74267 -2.44659 -0.38286 0.00884 -3.13411 -3.11399 0.02624 -0.00372 3.13506 3.14010 -0.00431 -1.02503 -3.12443 1.07277 -3.12988 1.05390 -1.03209 1.09975 -0.99965 -3.08564 -0.00697 3.13743 3.13599 -0.00280 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00001 0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00008 0.00002 0.00006 0.00013 -0.00013 0.00020 -0.00006 0.00018 -0.00008 0.00009 0.00006 -0.00019 -0.00022 0.00017 0.00018 0.00019 0.00020 -0.00010 -0.00035 -0.00013 -0.00038 -0.00001 -0.00013 -0.00002 -0.00014 -0.00007 0.00001 -0.00001 0.00005 0.00014 0.00011 0.00000 0.00011 -0.00013 -0.00001 -0.00001 0.00000 0.00023 0.00024 0.00008 0.00012 0.00011 0.00000 0.00004 0.00003 0.00003 0.00008 0.00007 0.00008 0.00007 -0.00003 -0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00005 -0.00001 0.00005 0.00001 0.00003 -0.00005 -0.00001 0.00004 0.00003 -0.00003 -0.00003 -0.00001 0.00003 0.00003 0.00005 0.00000 0.00011 0.00005 0.00003 0.00018 0.00004 -0.00006 -0.00006 0.00003 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00010 -0.00010 -0.00002 0.00012 -0.00001 -0.00012 -0.00005 0.00004 0.00002 0.00020 -0.00010 -0.00004 -0.00010 0.00001 0.00002 -0.00009 0.00000 0.00002 0.00010 -0.00002 0.00000 -0.00008 0.00003 0.00005 -0.00011 0.00011 0.00003 -0.00007 0.00005 0.00000 0.00016 -0.00012 0.00006 -0.00008 -0.00010 0.00008 0.00003 0.00000 -0.00002 0.00010 -0.00003 -0.00006 0.00000 0.00005 -0.00005 0.00003 -0.00003 0.00000 -0.00009 -0.00006 0.00015 0.00006 -0.00014 0.00008 0.00001 -0.00013 -0.00006 -0.00004 0.00002 0.00021 0.00006 -0.00003 -0.00003 -0.00002 0.00006 -0.00004 0.00004 -0.00003 -0.00007 0.00002 0.00004 0.00000 -0.00009 -0.00056 -0.00009 -0.00014 0.00141 0.00093 -0.00329 -0.00377 0.00004 0.00011 0.00015 0.00005 0.00012 0.00017 0.00000 0.00007 0.00011 0.00010 0.00017 0.00017 0.00007 0.00013 0.00014 0.00005 0.00012 0.00012 -0.00046 -0.00066 -0.00052 -0.00072 -0.00055 -0.00075 -0.00001 0.00007 -0.00001 -0.00003 0.00006 -0.00002 -0.00006 0.00002 -0.00006 -0.00013 0.00037 0.00006 0.00056 -0.00015 0.00033 -0.00035 0.00014 0.00009 0.00017 0.00011 0.00011 0.00019 0.00013 0.00009 0.00018 0.00012 0.00023 -0.00022 0.00012 -0.00033 0.00012 -0.00033 0.00018 0.00019 -0.00029 -0.00027 0.00028 0.00033 0.00026 0.00031 -0.00018 -0.00048 -0.00016 -0.00046 -0.00013 -0.00019 -0.00018 -0.00024 0.00061 0.00048 0.00062 0.00066 0.00053 0.00067 0.00003 0.00011 -0.00003 0.00005 -0.00005 -0.00010 0.00024 0.00019 -0.00016 -0.00019 -0.00013 0.00002 0.00000 0.00006 -0.00022 -0.00025 -0.00019 0.00012 0.00017 0.00004 0.00009 2.55665 2.62347 2.62731 1.91668 1.91610 2.94620 2.92340 2.09358 2.09516 2.87660 2.09170 2.09669 2.92355 2.09527 2.09927 2.71532 2.67937 2.94201 2.09393 2.09402 2.87568 2.09856 2.08499 2.74816 2.73081 2.70377 2.73131 2.86948 2.64928 2.64076 2.07327 2.93397 2.08685 2.09200 2.69457 2.07271 2.07055 2.08935 2.09000 2.08491 2.06518 2.11280 2.11224 2.05813 1.98269 1.90558 1.89821 1.92104 1.88775 1.86472 1.99554 1.89649 1.88753 1.93757 1.91097 1.82759 2.01758 1.89926 1.89168 1.89963 1.89365 1.85538 2.08816 2.13244 2.06241 2.00470 1.88502 1.92166 1.88680 1.90162 1.85812 1.99133 1.89773 1.91260 1.93121 1.85362 1.87359 2.16632 2.01126 2.10533 2.12396 2.07852 2.08071 2.05381 2.15019 2.07918 2.13748 2.05373 2.09198 2.09413 2.07399 2.11491 2.10283 2.11724 2.06311 1.96152 1.90580 1.90896 1.88699 1.91036 1.88876 2.12000 2.07932 2.08386 2.09831 2.09514 2.08973 1.94193 1.93063 1.91572 1.88831 1.89493 1.89113 0.00101 -3.11534 0.01874 -3.12291 0.03207 -3.11067 -3.11601 0.02444 -1.41690 2.69122 0.71675 0.73439 -1.44068 2.86804 2.76312 0.58805 -1.38641 1.05705 -3.08301 -1.07232 -1.08575 1.05738 3.06807 -3.11708 -0.97395 1.03674 1.18868 -1.93224 -2.94142 0.22084 -0.93212 2.23014 -1.07106 3.10529 1.08307 3.06919 0.96236 -1.05986 1.05725 -1.04958 -3.07180 3.13582 -0.03230 -0.02561 3.08944 0.00844 -3.13200 -3.11277 0.02997 1.40231 -0.76236 -2.80535 -2.77503 1.34349 -0.69950 -0.76247 -2.92714 1.31306 1.99318 -1.12413 -2.14344 1.02244 -0.11552 3.05036 3.13073 -0.01449 -0.01199 3.12598 -0.01315 3.12850 3.13191 -0.00962 -3.12610 0.01289 0.01182 -3.13237 -0.01898 3.14109 3.12255 -0.00057 -1.37934 0.71446 2.77832 1.74333 -2.44606 -0.38219 0.00887 -3.13400 -3.11402 0.02630 -0.00378 3.13496 3.14034 -0.00412 -1.02519 -3.12461 1.07264 -3.12986 1.05390 -1.03203 1.09953 -0.99989 -3.08583 -0.00685 3.13760 3.13603 -0.00271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.004459 0.000696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.576077e-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 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 11 11 12 13 13 14 14 15 15 15 16 16 17 18 18 18 9 12 10 33 34 4 5 19 20 6 21 22 7 23 24 9 10 8 25 26 9 27 28 11 12 14 13 15 16 17 29 18 30 31 17 32 35 36 37 38 1.3529 1.3883 1.3903 1.0143 1.014 1.5591 1.547 1.1079 1.1087 1.5222 1.1069 1.1095 1.5471 1.1088 1.1109 1.4369 1.4179 1.5569 1.1081 1.1081 1.5217 1.1105 1.1033 1.4542 1.4451 1.4308 1.4453 1.5184 1.402 1.3975 1.0971 1.5526 1.1043 1.107 1.4259 1.0968 1.0957 1.1056 1.106 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 10 33 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 9 5 5 5 8 8 25 7 7 7 9 9 27 1 1 6 2 2 6 10 10 12 1 1 11 12 12 15 11 11 17 13 13 13 18 18 30 13 13 17 14 14 16 15 15 15 36 36 37 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 33 34 34 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 9 10 10 8 25 26 25 26 26 9 27 28 27 28 28 6 8 8 6 11 11 12 14 14 11 13 13 15 16 16 17 29 29 18 30 31 30 31 31 17 32 32 16 35 35 36 37 38 37 38 38 118.3287 121.0487 121.0282 117.923 113.5927 109.1822 108.7663 110.07 108.1578 106.8396 114.3244 108.6668 108.15 111.0205 109.4902 104.7118 115.6039 108.8198 108.3839 108.835 108.4997 106.3057 119.647 122.1779 118.1647 114.8672 107.9971 110.1013 108.1097 108.9522 106.4621 114.0854 108.7389 109.5802 110.6545 106.2104 107.3441 124.1193 115.2369 120.6273 121.6882 119.0924 119.2194 117.6744 123.1941 119.1311 122.4666 117.6722 119.8612 119.9902 118.8345 121.1667 120.4799 121.3172 118.2028 112.3864 109.2014 109.3789 108.1188 109.4545 108.2059 121.4634 119.1382 119.3983 120.2253 120.0396 119.7349 111.2621 110.6188 109.7665 108.1913 108.5692 108.3537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 9 33 33 34 34 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 21 21 22 22 3 3 3 23 23 23 24 24 24 4 4 10 10 4 4 9 9 5 5 5 25 25 25 26 26 26 7 7 27 27 28 28 2 2 6 6 10 10 14 14 10 10 12 12 1 1 11 11 12 12 12 16 16 16 12 12 15 15 11 11 29 29 13 13 13 30 30 30 31 31 31 13 13 32 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 9 9 12 12 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 6 8 11 13 6 11 6 11 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 9 10 9 10 9 10 8 25 26 8 25 26 8 25 26 1 8 1 8 2 11 2 11 9 27 28 9 27 28 9 27 28 1 6 1 6 1 6 12 14 12 14 1 13 1 13 17 29 17 29 15 16 15 16 18 30 31 18 30 31 17 32 17 32 16 35 16 35 36 37 38 36 37 38 36 37 38 14 35 14 0.0629 -178.4638 1.0787 -178.922 1.7566 -178.2817 -178.3454 1.6162 -81.1845 154.1895 41.0581 42.0741 -82.5518 164.3167 158.3151 33.6892 -79.4423 60.5586 -176.6531 -61.4492 -62.2128 60.5756 175.7794 -178.5985 -55.8101 59.3937 68.1327 -110.6716 -168.501 12.6947 -53.3753 127.8204 -61.3667 177.9164 62.0561 175.853 55.136 -60.7243 60.5792 -60.1377 -175.9981 179.6769 -1.8719 -1.4711 176.9802 0.4923 -179.4693 -178.329 1.7094 80.3413 -43.6897 -160.7407 -159.0036 76.9654 -40.0856 -43.6918 -167.7228 75.2261 114.1874 -64.3952 -122.8171 58.6003 -6.6259 174.7915 179.3674 -0.8412 -0.67 179.1214 -0.7694 179.2313 179.4304 -0.5688 -179.1022 0.766 0.6863 -179.4455 -1.0799 179.9821 178.9194 -0.0186 -79.0654 40.908 159.1507 99.8474 -140.1792 -21.9365 0.5065 -179.5713 -178.4186 1.5036 -0.2133 179.6255 179.9144 -0.2468 -58.7297 -179.0164 61.4649 -179.3291 60.3842 -59.1344 63.0112 -57.2755 -176.7942 -0.3993 179.7615 179.6787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 AuxInfo=1/0/N:18,15,5,3,7,17,16,4,14,8,13,6,11,9,10,12,2,1/CRV:6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:38N2NCCCC3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s1s6s8;s2s6;s10;s1s11;s12;s11;s13;s13;s14s16;s15;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s14;s15;s15;s16;s2;s2;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.188676 0.000000 4.430204 3.928427 0.000000 3.802020 2.858723 1.528811 0.000000 4.502790 5.207140 1.528042 2.563317 0.000000 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0.81423 0.72672 0.60457 0.88767 0.86464 0.91990 0.15647 0.05778 0.19356 1.17421 0.81379 0.74503 0.38039 0.90557 0.92406 0.82405 -0.17283 -0.08155 0.21808 1.17426 0.81422 0.72666 0.60992 0.88317 0.90055 0.89228 0.09578 0.15498 0.15518 1.17420 0.81412 0.72407 0.64905 0.90657 0.90934 0.88919 0.11689 0.21830 0.13006 1.17438 0.81377 0.76398 0.39715 0.88900 0.92507 0.76080 -0.00777 0.10247 0.21806 1.17437 0.81372 0.76020 0.38847 0.96775 0.82988 0.78327 -0.07494 0.01165 0.19168 1.17417 0.81371 0.75342 0.36372 0.92612 0.93824 0.82216 -0.14194 -0.18853 0.20101 1.17422 0.81359 0.76582 0.34233 0.93332 0.91368 0.80729 0.04009 0.24447 0.21974 1.17435 0.81375 0.76023 0.37844 0.93049 0.92356 0.75430 -0.19661 -0.15230 0.17777 1.17430 0.81400 0.74689 0.54176 0.92699 0.92874 0.78941 0.07762 0.15766 0.25716 1.17419 0.81418 0.72245 0.67171 0.93876 0.87408 0.89214 0.18673 0.12137 0.14023 1.17434 0.81397 0.75182 0.54687 0.94131 0.92435 0.77510 0.17633 0.08817 0.24514 1.17435 0.81405 0.75209 0.52991 0.93550 0.93309 0.76543 0.09543 0.05278 0.24061 1.17423 0.81432 0.72896 0.66729 0.93251 0.90734 0.87896 0.25368 0.20118 0.15139 0.51750 0.26464 0.52066 0.27664 0.52513 0.27968 0.51485 0.26592 0.52025 0.27142 0.51903 0.28639 0.51999 0.27117 0.51754 0.26326 0.51660 0.27999 0.51420 0.24249 0.52563 0.27848 0.51317 0.24252 0.51953 0.28260 0.52084 0.23368 0.49987 0.19528 0.50029 0.18920 0.52190 0.24968 0.51596 0.26969 0.51655 0.26841 0.51351 0.24470 -1.8533 3.0409 0.7862 3.6469 -96.2405 -96.5170 -111.2621 -0.5656 0.4156 2.5159 5.0994 4.8229 -9.9222 -0.5656 0.4156 2.5159 29.1543 67.3483 -9.2909 2.0429 11.8332 -1.3819 -4.4545 -0.5940 5.7295 0.3590 -4222.3780 -1713.7946 -315.0325 33.8754 14.2478 35.4896 48.8498 -6.2873 3.6884 -997.6281 -803.7505 -395.1834 22.6815 -10.2888 10.2615 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 0 220.18459999999993 AuxInfo=1/0/N:18,15,5,3,7,17,16,4,14,8,13,6,11,9,10,12,2,1/CRV:6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:38N2NCCCC3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s1s6s8;s2s6;s10;s1s11;s12;s11;s13;s13;s14s16;s15;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s14;s15;s15;s16;s2;s2;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.258201 0.000000 4.503058 3.970363 0.000000 3.829237 2.960749 1.559074 0.000000 4.564013 5.274780 1.547008 2.598959 0.000000 2.464922 2.452426 2.588996 1.522205 3.346712 0.000000 3.523842 5.491521 2.618269 3.176704 1.547099 3.221311 0.000000 2.429330 5.020886 3.208054 2.965426 2.615924 2.570625 1.556861 0.000000 1.352928 3.740164 3.243864 2.558424 3.353517 1.436871 2.583242 1.521728 0.000000 2.868108 1.390318 3.631200 2.574157 4.633495 1.417877 4.507801 3.853369 2.449127 0.000000 2.483806 2.452301 4.853423 3.895534 5.637069 2.477524 5.152553 4.326488 2.806226 1.454205 0.000000 1.388270 3.751094 5.162087 4.337865 5.557801 2.817856 4.701975 3.718772 2.353775 2.480903 1.445056 0.000000 2.424797 4.952390 6.561392 5.781769 6.860370 4.262717 5.844712 4.850047 3.660936 3.810953 2.501327 1.445252 0.000000 3.767627 2.913617 6.065570 5.110457 6.976701 3.809269 6.543095 5.753411 4.234768 2.537705 1.430756 2.479563 2.861183 0.000000 2.850363 6.300326 7.277732 6.631727 7.266225 5.174701 6.012941 5.010408 4.202473 5.046934 3.891533 2.566765 1.518439 4.379409 0.000000 3.700187 5.147815 7.455115 6.610724 7.954362 5.104821 7.064615 6.120141 4.804338 4.294074 2.840999 2.451259 1.401971 2.447916 2.544527 0.000000 4.231295 4.310252 7.249671 6.337039 8.011266 4.931447 7.369925 6.505856 5.042024 3.805353 2.455268 2.843697 2.466890 1.397466 3.863114 1.425897 0.000000 3.324448 6.884528 7.312462 6.989327 7.148657 5.616716 5.796108 5.146314 4.560044 5.625643 4.600718 3.311659 2.551836 5.157799 1.552580 3.482519 4.708666 0.000000 4.445242 3.763716 1.107850 2.189310 2.190171 2.714244 2.900636 3.609289 3.378307 3.461943 4.562800 4.934401 6.269470 5.671154 7.044972 7.072631 6.822448 6.940392 0.000000 5.576054 4.432069 1.108715 2.184525 2.165989 3.492528 3.543217 4.205708 4.296558 4.394154 5.722515 6.173644 7.589783 6.843407 8.361335 8.417331 8.098804 8.412767 1.779954 0.000000 4.633803 2.526351 2.181866 1.106871 3.492825 2.179682 4.250352 4.051531 3.474553 2.690821 4.133823 4.884473 6.313591 5.134456 7.328647 6.956929 6.463218 7.776779 2.663899 2.350059 0.000000 4.104290 3.793002 2.177016 1.109506 2.690195 2.162197 3.255264 2.825682 2.805592 3.329065 4.537741 4.796128 6.202199 5.797190 6.911706 7.124596 6.960755 7.365434 3.078565 2.630933 1.754973 0.000000 5.438853 6.052544 2.174695 3.539898 1.108776 4.308966 2.174972 3.550435 4.317020 5.501695 6.486531 6.411543 7.666179 7.778852 8.023600 8.745140 8.800592 7.726912 2.516318 2.456040 4.304539 3.719779 0.000000 5.062014 5.758799 2.170535 2.840794 1.110860 3.798561 2.172132 2.857854 3.799234 5.156148 6.216113 6.123009 7.438238 7.580926 7.799556 8.566048 8.635210 7.814858 3.093405 2.474012 3.664548 2.493369 1.776239 0.000000 4.259763 6.590377 3.541004 4.176800 2.163479 4.276809 1.108063 2.173493 3.483263 5.578194 6.141607 5.536454 6.554364 7.536888 6.495652 7.843862 8.278145 6.160857 3.873393 4.322729 5.245936 4.079031 2.449159 2.478118 0.000000 3.391450 5.406256 2.900031 3.579401 2.190832 3.346904 1.108090 2.184550 2.713496 4.409157 4.891686 4.423250 5.473193 6.199876 5.655357 6.636384 6.953366 5.226049 2.743927 3.878012 4.585753 3.950581 2.518208 3.095148 1.775263 0.000000 3.187037 5.252866 3.340928 2.890567 2.741625 2.875434 2.183531 1.110482 2.177373 4.218868 4.861572 4.394573 5.560063 6.276009 5.756655 6.790825 7.102791 6.075286 4.029469 4.162201 3.904638 2.339660 3.758881 2.541877 2.610407 3.086559 0.000000 2.415766 5.839344 4.270553 4.040333 3.528140 3.438440 2.189169 1.103327 2.114333 4.562993 4.728677 3.803588 4.664814 6.106677 4.493025 6.028534 6.646507 4.561367 4.577419 5.276448 5.109844 3.861756 4.329597 3.736303 2.381638 2.617520 1.783537 0.000000 4.683015 2.628128 6.263652 5.300691 7.361495 4.215524 7.137682 6.444391 4.931631 2.811131 2.209637 3.485975 3.957672 1.097111 5.475770 3.431015 2.146090 6.216858 5.848080 6.900180 5.095987 6.048636 8.131522 7.953726 8.184244 6.814789 6.888960 6.926053 0.000000 2.564937 6.411183 7.028674 6.333702 6.871652 4.967009 5.578578 4.424001 3.834969 5.086557 4.135804 2.731731 2.151313 4.864595 1.104313 3.353491 4.559326 2.167121 6.957472 8.109807 7.103927 6.444609 7.684545 7.274620 5.969625 5.405304 5.054355 3.786228 5.947487 0.000000 3.894398 7.084229 8.345490 7.629966 8.360072 6.154202 7.105956 6.058072 5.241591 5.903789 4.640267 3.450131 2.155635 4.864268 1.107050 2.650394 4.065993 2.186544 8.110990 9.419731 8.273654 7.886644 9.128535 8.866521 7.560194 6.758614 6.744181 5.499749 5.933439 1.791364 0.000000 4.581559 6.220308 8.505311 7.686165 8.937498 6.173216 7.961992 7.009206 5.774768 5.390842 3.937721 3.446650 2.160094 3.434515 2.743334 1.096817 2.184401 3.616054 8.105115 9.484323 8.050829 8.171782 9.707210 9.551824 8.672880 7.501578 7.695812 6.797176 4.322283 3.659939 2.410736 0.000000 4.867552 1.014262 3.543240 2.618807 4.975822 2.679775 5.475501 5.169992 4.099580 2.101505 3.382941 4.577092 5.859747 3.927433 7.143669 6.139419 5.324298 7.668692 3.456877 3.777500 1.874289 3.449577 5.700487 5.380983 6.562430 5.495019 5.272326 6.107218 3.580095 7.172038 7.976430 7.218694 0.000000 4.851129 1.013955 4.941535 3.974175 6.258856 3.371953 6.421650 5.915517 4.548858 2.101047 2.650840 4.081251 5.074505 2.570212 6.524189 4.988182 3.924493 7.164987 4.639519 5.364231 3.481080 4.782542 7.004394 6.769710 7.521365 6.255008 6.186070 6.662967 1.938897 6.762920 7.196765 6.002539 1.737819 0.000000 5.326709 4.973288 8.183283 7.266202 9.022706 5.917131 8.431156 7.592655 6.117913 4.698225 3.449214 3.939322 3.450610 2.164825 4.730746 2.187125 1.095688 5.542973 7.714841 8.979544 7.288188 7.916548 9.790995 9.657160 9.352387 7.986930 8.173257 7.741781 2.464527 5.492508 4.747392 2.507754 5.970057 4.397484 0.000000 4.024123 7.053366 7.771214 7.500633 7.741276 6.103895 6.471964 5.953793 5.224727 5.912261 4.792380 3.714094 2.818009 5.097676 2.208604 3.348886 4.497136 1.105638 7.260457 8.846025 8.205910 8.003768 8.255081 8.500811 6.905170 5.769990 6.927110 5.484223 6.097232 3.098703 2.562783 3.332302 7.882136 7.211435 5.190010 0.000000 4.112359 7.916680 8.071951 7.802620 7.731909 6.488336 6.285391 5.654734 5.307932 6.621907 5.639851 4.291050 3.507289 6.222471 2.200690 4.411927 5.715030 1.105972 7.757243 9.178330 8.654047 8.083854 8.269087 8.340734 6.472492 5.767800 6.545728 4.896773 7.292988 2.514492 2.516438 4.377958 8.674143 8.232406 6.508495 1.791398 0.000000 2.767947 6.401968 6.371970 6.199109 6.136422 4.925418 4.776375 4.291383 3.827397 5.118978 4.324741 3.070635 2.815408 5.115674 2.187769 3.931744 4.958844 1.103286 5.991803 7.471062 7.046544 6.598187 6.663784 6.845643 5.141623 4.152005 5.296246 3.765509 6.131166 2.492068 3.097767 4.319154 7.093161 6.803002 5.889784 1.793485 1.791328 0.000000 0.6746603 0.3120813 0.2256521 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10093 LenP2D= 33008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.51D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -729.848811726600 -729.957369016328 -0.108557289728 -730.177687934698 -0.220318918370 -730.157804746799 0.019883187899 -730.215893711610 -0.058088964811 -730.218007167456 -0.002113455846 -730.218159427230 -0.000152259774 -730.218208212926 -0.000048785696 -730.218210079202 -0.000001866276 -730.218363046540 -0.000152967338 -730.218363620743 -0.000000574202 -730.218363549745 0.000000070998 -730.218363665382 -0.000000115636 -730.218363667585 -0.000000002203 -730.218363668441 -0.000000000857 -730.218363668511 -0.000000000070 -730.218363668505 0.000000000006 -730.218363669 17 7.276129289045e+02 -4.324628629166e+03 1.553062455372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.29155168e-01 1.19637592e+00 3.09296785e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026479162 -0.028940609 -0.006771939 0.003882533 -0.015953863 -0.001414264 -0.011014454 0.000356392 -0.000571116 -0.000798605 -0.006484093 -0.004918060 -0.001202257 -0.001959991 0.009290198 -0.007493164 0.026724141 0.003274816 -0.010285496 -0.002120835 -0.003012062 0.009055406 -0.006146091 0.000055650 0.017447899 -0.029380771 -0.005123941 -0.027458985 0.044391056 0.004939499 0.009971910 0.020231282 0.002329728 -0.003385495 0.009468449 0.001697360 0.038431588 -0.020866651 -0.004507343 0.017062683 0.009177344 0.003102825 0.002433628 -0.006254731 -0.010573378 -0.000406988 -0.014570095 -0.001842395 -0.003063083 0.021566823 0.003587775 -0.001198603 -0.005603865 0.005100063 0.004462419 0.000373206 0.005176232 -0.006077803 0.004816319 0.002043490 0.004774472 0.008312200 0.000000343 -0.006082349 -0.003918289 -0.005339213 -0.006115843 -0.001990276 0.005032112 -0.003037871 0.000375636 -0.007212472 -0.002227141 -0.007002282 0.000292057 0.004840752 -0.000124412 0.004568921 -0.007960429 0.002328006 -0.005251752 0.006151297 -0.000584011 -0.001448991 -0.004710890 0.006462277 0.001330223 -0.007222380 -0.000712270 0.000044531 0.007616170 0.001088719 -0.000664904 0.004650458 -0.005131963 -0.000987118 -0.005255216 0.000315868 -0.001243191 0.005560690 0.001313189 0.001153150 0.004612197 0.005093557 0.001173155 0.004633265 0.002568606 0.004582464 0.001568796 -0.007615420 0.000301111 -0.005679950 0.000397448 0.001806439 0.044391056 0.010296216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.239085439376 -730.239093916189 -0.000008476813 -730.239093858613 0.000000057576 -730.239093951162 -0.000000092549 -730.239093954222 -0.000000003060 -730.239093955539 -0.000000001317 -730.239093955684 -0.000000000145 -730.239093955712 -0.000000000028 -730.239093955685 0.000000000027 -730.239093956 9 7.263793113940e+02 -4.287768461422e+03 1.535373485254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.015000 -13.966397 -9.955905 -9.925607 -9.923007 -9.909843 -9.903602 -9.903234 -9.901422 -9.900434 -9.899782 -9.894472 -9.893823 -9.889943 -9.887568 -9.883421 -9.878125 -9.864827 -0.857462 -0.835103 -0.763802 -0.737883 -0.709763 -0.694196 -0.677455 -0.667938 -0.636494 -0.611834 -0.579187 -0.556267 -0.550335 -0.530265 -0.509200 -0.500491 -0.497572 -0.463002 -0.443314 -0.425761 -0.414274 -0.404751 -0.394985 -0.381253 -0.381211 -0.374031 -0.367491 -0.356408 -0.355134 -0.347105 -0.332818 -0.331330 -0.321716 -0.312732 -0.310181 -0.293993 -0.290498 -0.285657 -0.280953 -0.277456 -0.275221 -0.268842 -0.266972 -0.213495 -0.205702 -0.183244 -0.171267 -0.058251 -0.033865 0.005214 0.039999 0.050828 0.074242 0.096466 0.105836 0.115051 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2.703397 2.737245 2.747211 2.836407 2.688178 2.801032 2.835488 2.921074 2.958384 2.988709 2.665518 2.757598 2.835315 2.920570 2.880745 3.301035 2.947998 3.093034 4.047080 57.413049 57.415705 57.413997 57.413920 57.415816 57.402441 57.410629 57.399913 57.372631 57.387141 57.396660 57.387289 57.396217 57.401263 57.394218 57.382341 80.071488 80.068593 7.263793113939D+02 PT3068.100S 2017-04-25T22:40:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.017465 -0.698757 -0.397454 -0.573680 -0.399811 0.269206 -0.407007 -0.531787 -0.036913 0.153944 0.337923 -0.254551 0.436028 -0.414532 -0.535831 -0.437400 -0.293236 -0.709859 0.217867 0.202700 0.195195 0.219230 0.208333 0.194575 0.208842 0.219198 0.203410 0.243313 0.195889 0.244308 0.197870 0.245487 0.304850 0.310510 0.228416 0.214352 0.215043 0.241795 0.00000 -9.90984 -9.90360 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75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15972 0.83027 0.87923 0.77443 0.93354 1.12727 0.87679 -0.10868 0.27800 0.29594 1.15901 0.83140 0.81050 0.75775 0.98893 0.96571 1.20535 0.21758 0.20196 0.54338 1.17432 0.81423 0.72577 0.62405 0.89686 0.87229 0.87696 0.13796 0.09641 0.16427 1.17425 0.81415 0.71781 0.70510 0.86999 0.90949 0.89423 0.12464 0.16916 0.16706 1.17432 0.81426 0.72553 0.62005 0.87899 0.85459 0.91404 0.15683 0.06147 0.19080 1.17427 0.81389 0.73969 0.42257 0.88651 0.90112 0.83166 -0.17416 -0.05098 0.22396 1.17431 0.81425 0.72512 0.62627 0.87396 0.89301 0.88178 0.09531 0.15284 0.15677 1.17426 0.81413 0.72238 0.67238 0.89935 0.90082 0.87825 0.11468 0.20997 0.13445 1.17444 0.81380 0.76514 0.41497 0.88624 0.91054 0.75115 -0.00703 0.10246 0.21901 1.17440 0.81381 0.76027 0.38563 0.94709 0.83660 0.77723 -0.08543 0.01260 0.18847 1.17427 0.81381 0.74657 0.44005 0.89971 0.91549 0.81586 -0.14273 -0.20910 0.21326 1.17435 0.81367 0.75823 0.45670 0.90660 0.88775 0.78974 0.03445 0.21009 0.22804 1.17443 0.81381 0.75897 0.40858 0.91078 0.91269 0.74581 -0.19430 -0.15302 0.18455 1.17434 0.81404 0.74609 0.55794 0.91922 0.91749 0.78769 0.06293 0.15136 0.26440 1.17425 0.81419 0.72236 0.67964 0.92975 0.85576 0.89066 0.18765 0.11191 0.14986 1.17438 0.81402 0.75043 0.57306 0.93542 0.90914 0.77072 0.17486 0.09174 0.25299 1.17439 0.81410 0.75147 0.54116 0.92762 0.91665 0.76504 0.08606 0.06318 0.24196 1.17427 0.81435 0.72682 0.68300 0.93190 0.89476 0.86938 0.24962 0.19458 0.15982 0.51294 0.27361 0.51549 0.28679 0.52059 0.30869 0.51082 0.27618 0.51474 0.28081 0.51364 0.30002 0.51514 0.28123 0.51318 0.27267 0.51141 0.29548 0.51143 0.25204 0.52086 0.29069 0.50952 0.25700 0.51542 0.28978 0.51655 0.24692 0.49571 0.19728 0.49652 0.18740 0.51686 0.26162 0.51138 0.27908 0.51199 0.27901 0.50901 0.24074 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.046499 -0.681588 -0.383138 -0.545877 -0.390879 0.231486 -0.393634 -0.520661 -0.030733 0.189321 0.332806 -0.259626 0.437694 -0.395498 -0.516038 -0.446771 -0.281640 -0.698503 0.213450 0.197724 0.170722 0.213001 0.204450 0.186347 0.203636 0.214148 0.193119 0.236533 0.188451 0.233477 0.194798 0.236524 0.307015 0.316074 0.221521 0.209537 0.209000 0.250251 0.00000 -8.01613368e-01 1.28134856e+00 2.50172764e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0375 3.2569 0.6359 3.8940 -96.5362 -94.9853 -112.5404 -1.0505 1.2708 2.0839 4.8178 6.3687 -11.1864 -1.0505 1.2708 2.0839 22.4939 69.9141 -9.3164 -1.5770 11.2201 -2.0443 -6.0089 -2.7153 4.6195 3.9026 -4253.0779 -1771.3307 -324.8579 10.6534 30.2342 4.3222 45.0631 12.0723 0.4939 -1013.1949 -817.7525 -413.9364 17.1816 8.1063 3.4808 0 -730.239094 3.193E-9 1.782E-5 3.5818857,4.734951,-8.3168367,-0.7809849,0.944845,1.5493501 C01 [X(C16H20N2)] -0.8016134 1.2813486 0.2501728 @ -0.000020663 -0.000018157 -0.000007739 0.000007326 0.000012748 -0.000070627 -0.000004413 -0.000001968 -0.000018536 -0.000003536 -0.000005278 0.000004742 0.000003786 0.000004130 0.000005748 0.000032413 0.000023298 0.000009795 -0.000013071 0.000011629 -0.000011741 -0.000007081 0.000004521 0.000001590 0.000016975 -0.000017287 0.000026601 -0.000055765 -0.000006841 0.000030498 0.000025452 -0.000029352 -0.000017737 -0.000033046 0.000056035 -0.000015151 0.000074107 -0.000011113 0.000008708 0.000041988 -0.000016061 0.000014133 0.000001882 -0.000024968 -0.000037719 -0.000032699 -0.000013279 0.000008078 -0.000014318 0.000013672 0.000003790 -0.000001858 -0.000003526 0.000020778 0.000003401 0.000002143 0.000003633 0.000006149 0.000007129 -0.000008152 0.000002682 0.000003926 0.000004110 -0.000000221 0.000003052 -0.000002515 -0.000002564 0.000008480 -0.000005648 -0.000004046 0.000003752 -0.000007150 0.000005515 0.000004606 -0.000007836 -0.000001304 0.000002450 0.000003435 -0.000009335 0.000006777 -0.000006315 0.000000264 0.000003685 -0.000001665 -0.000004103 -0.000002003 -0.000002849 -0.000011521 0.000006460 0.000015493 -0.000003047 0.000002225 0.000012435 0.000005613 -0.000004756 -0.000000472 0.000004666 0.000008406 0.000008014 0.000003800 -0.000009501 0.000039638 0.000006369 -0.000011764 0.000006078 -0.000005786 -0.000005596 -0.000001878 -0.000006239 -0.000004779 -0.000001728 -0.000007770 -0.000002894 -0.000001842 220.18459999999993 AuxInfo=1/0/N:18,15,5,3,7,17,16,4,14,8,13,6,11,9,10,12,2,1/CRV:6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:38N2NCCCC3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s1s6s8;s2s6;s10;s1s11;s12;s11;s13;s13;s14s16;s15;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s14;s15;s15;s16;s2;s2;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000022010 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:18,15,5,3,7,17,16,4,14,8,13,6,11,9,10,12,2,1/CRV:6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:38N2NCCCC3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s1s6s8;s2s6;s10;s1s11;s12;s11;s13;s13;s14s16;s15;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s14;s15;s15;s16;s2;s2;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8067.inp" -scrdir="/scratch/" chk=000022010-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000022010 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000101 0.000026 0.015576 0.005141 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.702625e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1295.7765335891 220 512 220 65 65 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 38 38 38 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 0 220.18459999999993 AuxInfo=1/0/N:18,15,5,3,7,17,16,4,14,8,13,6,11,9,10,12,2,1/CRV:6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:38N2NCCCC3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s1s6s8;s2s6;s10;s1s11;s12;s11;s13;s13;s14s16;s15;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s14;s15;s15;s16;s2;s2;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.258201 0.000000 4.503058 3.970363 0.000000 3.829237 2.960749 1.559074 0.000000 4.564013 5.274780 1.547009 2.598959 0.000000 2.464922 2.452426 2.588996 1.522205 3.346712 0.000000 3.523841 5.491521 2.618270 3.176703 1.547099 3.221311 0.000000 2.429330 5.020886 3.208054 2.965426 2.615924 2.570625 1.556861 0.000000 1.352927 3.740164 3.243864 2.558424 3.353517 1.436871 2.583242 1.521728 0.000000 2.868108 1.390319 3.631200 2.574157 4.633495 1.417876 4.507801 3.853369 2.449126 0.000000 2.483807 2.452300 4.853423 3.895534 5.637069 2.477524 5.152552 4.326489 2.806226 1.454205 0.000000 1.388271 3.751094 5.162087 4.337865 5.557801 2.817857 4.701975 3.718773 2.353775 2.480903 1.445056 0.000000 2.424798 4.952391 6.561393 5.781770 6.860371 4.262718 5.844712 4.850048 3.660936 3.810953 2.501328 1.445252 0.000000 3.767627 2.913617 6.065569 5.110457 6.976700 3.809268 6.543094 5.753411 4.234768 2.537705 1.430755 2.479563 2.861183 0.000000 2.850364 6.300327 7.277732 6.631728 7.266225 5.174702 6.012942 5.010409 4.202473 5.046934 3.891533 2.566765 1.518438 4.379409 0.000000 3.700188 5.147815 7.455115 6.610725 7.954362 5.104821 7.064616 6.120141 4.804339 4.294074 2.840999 2.451259 1.401971 2.447916 2.544527 0.000000 4.231295 4.310252 7.249672 6.337040 8.011267 4.931448 7.369925 6.505856 5.042024 3.805354 2.455269 2.843697 2.466889 1.397467 3.863114 1.425896 0.000000 3.324449 6.884528 7.312463 6.989327 7.148657 5.616716 5.796108 5.146315 4.560044 5.625643 4.600719 3.311658 2.551836 5.157799 1.552579 3.482518 4.708665 0.000000 4.445242 3.763716 1.107850 2.189311 2.190171 2.714245 2.900636 3.609289 3.378307 3.461944 4.562801 4.934401 6.269470 5.671154 7.044973 7.072631 6.822449 6.940393 0.000000 5.576054 4.432070 1.108715 2.184526 2.165989 3.492529 3.543217 4.205708 4.296559 4.394154 5.722515 6.173644 7.589784 6.843407 8.361335 8.417332 8.098804 8.412768 1.779954 0.000000 4.633802 2.526352 2.181866 1.106871 3.492825 2.179682 4.250351 4.051531 3.474553 2.690821 4.133823 4.884474 6.313592 5.134456 7.328647 6.956929 6.463219 7.776779 2.663899 2.350059 0.000000 4.104290 3.793003 2.177016 1.109506 2.690195 2.162198 3.255264 2.825682 2.805593 3.329065 4.537741 4.796128 6.202200 5.797190 6.911707 7.124596 6.960756 7.365435 3.078565 2.630934 1.754972 0.000000 5.438852 6.052544 2.174695 3.539898 1.108776 4.308966 2.174972 3.550435 4.317020 5.501695 6.486530 6.411542 7.666178 7.778851 8.023600 8.745140 8.800591 7.726912 2.516317 2.456040 4.304538 3.719779 0.000000 5.062013 5.758800 2.170535 2.840794 1.110860 3.798561 2.172132 2.857853 3.799234 5.156148 6.216113 6.123009 7.438238 7.580925 7.799556 8.566049 8.635210 7.814858 3.093405 2.474012 3.664548 2.493369 1.776239 0.000000 4.259763 6.590377 3.541004 4.176800 2.163479 4.276809 1.108064 2.173493 3.483263 5.578194 6.141607 5.536454 6.554365 7.536888 6.495652 7.843863 8.278145 6.160857 3.873393 4.322729 5.245936 4.079031 2.449159 2.478118 0.000000 3.391450 5.406256 2.900031 3.579401 2.190832 3.346905 1.108090 2.184550 2.713497 4.409157 4.891686 4.423250 5.473193 6.199875 5.655357 6.636384 6.953366 5.226049 2.743927 3.878012 4.585753 3.950581 2.518208 3.095148 1.775263 0.000000 3.187037 5.252867 3.340928 2.890567 2.741625 2.875434 2.183531 1.110482 2.177373 4.218868 4.861573 4.394574 5.560064 6.276009 5.756655 6.790826 7.102791 6.075287 4.029469 4.162201 3.904637 2.339660 3.758881 2.541877 2.610408 3.086560 0.000000 2.415766 5.839344 4.270554 4.040333 3.528141 3.438441 2.189169 1.103328 2.114333 4.562993 4.728677 3.803588 4.664814 6.106677 4.493025 6.028534 6.646507 4.561367 4.577419 5.276448 5.109844 3.861756 4.329596 3.736303 2.381638 2.617520 1.783538 0.000000 4.683016 2.628128 6.263652 5.300691 7.361495 4.215524 7.137682 6.444392 4.931631 2.811131 2.209637 3.485975 3.957672 1.097111 5.475770 3.431015 2.146091 6.216858 5.848080 6.900181 5.095988 6.048636 8.131522 7.953726 8.184244 6.814789 6.888960 6.926053 0.000000 2.564938 6.411183 7.028674 6.333703 6.871652 4.967010 5.578578 4.424001 3.834970 5.086558 4.135805 2.731732 2.151314 4.864596 1.104313 3.353492 4.559326 2.167120 6.957472 8.109808 7.103928 6.444610 7.684545 7.274620 5.969625 5.405304 5.054355 3.786228 5.947488 0.000000 3.894398 7.084229 8.345490 7.629966 8.360072 6.154202 7.105956 6.058072 5.241591 5.903789 4.640267 3.450131 2.155635 4.864268 1.107049 2.650394 4.065992 2.186543 8.110990 9.419732 8.273654 7.886644 9.128535 8.866521 7.560194 6.758614 6.744181 5.499748 5.933439 1.791363 0.000000 4.581560 6.220308 8.505311 7.686165 8.937498 6.173216 7.961991 7.009205 5.774768 5.390842 3.937721 3.446649 2.160093 3.434515 2.743333 1.096817 2.184400 3.616053 8.105115 9.484323 8.050829 8.171782 9.707210 9.551823 8.672879 7.501577 7.695812 6.797175 4.322283 3.659939 2.410736 0.000000 4.867552 1.014262 3.543240 2.618807 4.975822 2.679775 5.475501 5.169993 4.099580 2.101505 3.382941 4.577093 5.859748 3.927433 7.143669 6.139420 5.324299 7.668692 3.456878 3.777501 1.874289 3.449577 5.700486 5.380983 6.562430 5.495019 5.272326 6.107218 3.580095 7.172039 7.976430 7.218694 0.000000 4.851129 1.013955 4.941535 3.974175 6.258857 3.371953 6.421650 5.915518 4.548858 2.101048 2.650840 4.081251 5.074506 2.570212 6.524189 4.988182 3.924493 7.164988 4.639520 5.364231 3.481081 4.782542 7.004394 6.769710 7.521365 6.255008 6.186070 6.662967 1.938898 6.762921 7.196765 6.002539 1.737819 0.000000 5.326710 4.973288 8.183283 7.266202 9.022707 5.917132 8.431157 7.592655 6.117913 4.698226 3.449215 3.939323 3.450610 2.164826 4.730747 2.187125 1.095689 5.542973 7.714842 8.979545 7.288189 7.916549 9.790995 9.657161 9.352387 7.986931 8.173258 7.741781 2.464527 5.492508 4.747392 2.507754 5.970058 4.397484 0.000000 4.024124 7.053367 7.771214 7.500633 7.741277 6.103896 6.471964 5.953794 5.224727 5.912261 4.792380 3.714094 2.818009 5.097676 2.208603 3.348886 4.497136 1.105638 7.260457 8.846025 8.205911 8.003768 8.255081 8.500811 6.905171 5.769990 6.927111 5.484223 6.097232 3.098702 2.562783 3.332302 7.882137 7.211436 5.190010 0.000000 4.112359 7.916681 8.071951 7.802620 7.731909 6.488336 6.285391 5.654734 5.307932 6.621908 5.639852 4.291050 3.507289 6.222471 2.200690 4.411928 5.715031 1.105973 7.757243 9.178330 8.654047 8.083854 8.269086 8.340734 6.472491 5.767800 6.545728 4.896772 7.292989 2.514492 2.516438 4.377959 8.674143 8.232407 6.508496 1.791398 0.000000 2.767947 6.401967 6.371970 6.199109 6.136422 4.925417 4.776374 4.291382 3.827396 5.118978 4.324741 3.070634 2.815408 5.115674 2.187769 3.931744 4.958844 1.103287 5.991802 7.471062 7.046543 6.598187 6.663783 6.845643 5.141623 4.152005 5.296246 3.765508 6.131166 2.492067 3.097767 4.319154 7.093161 6.803002 5.889784 1.793485 1.791328 0.000000 C16H20N2 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 0 220.18459999999993 AuxInfo=1/0/N:18,15,5,3,7,17,16,4,14,8,13,6,11,9,10,12,2,1/CRV:6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:38N2NCCCC3CCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s1s6s8;s2s6;s10;s1s11;s12;s11;s13;s13;s14s16;s15;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s14;s15;s15;s16;s2;s2;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6746603 0.3120813 0.2256521 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= 11026 NPrTT= 55716 LenC2= 10093 LenP2D= 33008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.51D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -729.896988802682 -729.990962805978 -0.093974003297 -730.196411610622 -0.205448804644 -730.176284741707 0.020126868915 -730.235829766848 -0.059545025140 -730.238523925450 -0.002694158603 -730.238743496492 -0.000219571041 -730.238797653633 -0.000054157141 -730.238800021161 -0.000002367528 -730.239074086559 -0.000274065398 -730.239074628234 -0.000000541675 -730.239074460255 0.000000167979 -730.239074802121 -0.000000341867 -730.239074810500 -0.000000008378 -730.239074811939 -0.000000001440 -730.239074812190 -0.000000000250 -730.239074812173 0.000000000017 -730.239074812200 -0.000000000026 -730.239074812 18 7.263793649572e+02 -4.287768418779e+03 1.535373445420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908133. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 5.46D+02 1.51D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.83D+02 2.86D+00. 114 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 4.25D-01 5.37D-02. 114 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.29D-04 8.02D-04. 62 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.93D-08 1.10D-05. 5 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.34D-12 1.05D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.27D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 525 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.983 4.554 207.280 6.749 9.137 109.773 470.252 8.782 422.620 26.545 39.223 187.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2955.800S 2017-04-25T22:52:40.000+02:00 -14.01500 -13.96640 -9.95590 -9.92560 -9.92301 -9.90985 -9.90360 -9.90324 -9.90142 -9.90043 -9.89978 -9.89447 -9.89382 -9.88994 -9.88756 -9.88342 -9.87813 -9.86483 -0.85746 -0.83510 -0.76380 -0.73788 -0.70976 -0.69420 -0.67745 -0.66794 -0.63649 -0.61183 -0.57919 -0.55627 -0.55034 -0.53027 -0.50920 -0.50049 -0.49757 -0.46300 -0.44331 -0.42576 -0.41427 -0.40475 -0.39498 -0.38125 -0.38121 -0.37403 -0.36749 -0.35641 -0.35513 -0.34711 -0.33282 -0.33133 -0.32172 -0.31273 -0.31018 -0.29399 -0.29050 -0.28566 -0.28095 -0.27746 -0.27522 -0.26884 -0.26697 -0.21350 -0.20570 -0.18325 -0.17127 -0.05825 -0.03387 0.00521 0.04000 0.05083 0.07424 0.09647 0.10584 0.11505 0.11829 0.12028 0.12338 0.12675 0.13603 0.13738 0.14640 0.14912 0.15155 0.15979 0.16549 0.16723 0.17673 0.18043 0.18603 0.19131 0.19601 0.19776 0.20694 0.21007 0.21627 0.22104 0.22639 0.23215 0.23674 0.23970 0.25511 0.26006 0.26707 0.27235 0.27968 0.28035 0.28267 0.29215 0.30031 0.30293 0.30773 0.31719 0.31794 0.32361 0.32694 0.33938 0.34329 0.36040 0.36273 0.36814 0.37502 0.37995 0.38228 0.39332 0.40126 0.40638 0.41033 0.41276 0.42056 0.42528 0.42705 0.43688 0.44130 0.45158 0.45693 0.46074 0.46780 0.48143 0.49832 0.51696 0.52574 0.52820 0.53104 0.54056 0.56411 0.57658 0.58307 0.60079 0.61606 0.62876 0.63842 0.64466 0.65018 0.67306 0.68878 0.70301 0.73611 0.74788 0.75946 0.78955 0.82283 0.84593 0.86895 0.88259 0.91216 0.93040 0.94983 0.96045 0.96512 0.97349 0.98342 0.99354 1.01435 1.03014 1.05276 1.06333 1.06434 1.08304 1.10236 1.11287 1.11688 1.12116 1.13492 1.14108 1.15707 1.15927 1.17563 1.18477 1.19169 1.22456 1.23020 1.24670 1.27662 1.29673 1.30543 1.33042 1.41128 1.42210 1.44411 1.47298 1.48694 1.54931 22.32814 22.50060 22.52803 22.58384 22.60268 22.60989 22.61861 22.65215 22.66667 22.68334 22.69065 22.69986 22.72421 22.72894 22.79722 22.81652 31.49259 31.60893 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.046513 -0.681592 -0.383106 -0.545957 -0.390844 0.231536 -0.393596 -0.520657 -0.030710 0.189306 0.332836 -0.259663 0.437749 -0.395519 -0.516049 -0.446801 -0.281651 -0.698507 0.213434 0.197718 0.170734 0.213003 0.204439 0.186326 0.203621 0.214128 0.193106 0.236539 0.188457 0.233483 0.194798 0.236530 0.307018 0.316078 0.221529 0.209537 0.209002 0.250257 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C C C C C C C C C -0.046513 -0.058496 0.028046 -0.162221 -0.000079 0.231536 0.024152 -0.091012 -0.030710 0.189306 0.332836 -0.259663 0.437749 -0.207062 -0.087767 -0.210271 -0.060121 -0.029711 0.00000 -8.24005469e-01 1.26818970e+00 2.44629412e-01 2.60983015e+02 4.55377867e+00 2.07279512e+02 6.74924545e+00 9.13686494e+00 1.09773348e+02 -11.8978 -0.0005 0.0004 0.0007 4.6968 10.3238 44.7808 53.9698 68.7439 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.6032 53.9598 68.7134 88.1288 134.1258 157.7627 172.2087 195.1614 234.0580 254.8382 282.5814 296.3694 327.6922 332.7628 350.1140 364.5504 374.9789 395.4713 405.3947 454.6572 473.1500 494.1400 525.8781 542.0938 554.6925 573.7577 591.6640 649.5224 670.2648 722.7537 739.9260 754.0371 777.5959 800.7246 825.7033 829.0907 832.9018 859.3518 882.7236 890.9577 918.4164 942.7289 959.1310 961.7582 996.6279 1020.4965 1051.5053 1058.6587 1065.5496 1069.7162 1092.8697 1112.6878 1129.3922 1138.4357 1187.7557 1202.0775 1203.9310 1219.3982 1235.6398 1243.3542 1251.1689 1266.7982 1277.5557 1315.5548 1316.2653 1322.9441 1336.8356 1338.8247 1354.7190 1359.6557 1375.2832 1387.2353 1407.8231 1428.9437 1452.3699 1458.7951 1461.5711 1462.7630 1464.1470 1469.4287 1470.8719 1485.0762 1489.6279 1503.0410 1562.8086 1582.0543 1611.9053 1640.7183 2954.2874 2962.4920 2967.1340 2971.3449 2975.0652 2978.3605 2992.6181 3012.9805 3020.4869 3029.1407 3038.5145 3054.1401 3065.5183 3073.6950 3095.6915 3106.4378 3121.1576 3151.0594 3582.4234 3716.9451 3.2642 3.1436 2.9336 3.4202 3.1213 2.4796 3.4222 1.7759 1.5561 2.3090 2.7335 3.2588 2.3115 1.9461 2.0590 2.1116 2.7950 2.6525 1.4796 3.1310 2.1845 2.9323 4.0267 4.2975 3.3819 3.2462 3.9662 5.3006 4.2417 2.9751 3.3904 1.5178 1.3342 2.6426 1.6169 4.2606 2.9484 2.2305 2.6150 1.3820 2.8107 1.9257 2.2413 1.3549 2.6379 1.9479 2.1421 2.0054 1.9356 1.9225 1.8573 1.8395 1.7400 1.4372 1.3432 1.2616 1.3131 2.9858 2.5204 1.3774 1.2749 1.2371 1.5792 1.4540 1.4097 1.6748 1.7773 1.5935 1.4382 2.0317 1.2226 3.6731 5.2780 3.7692 1.5697 1.2197 1.0869 1.1689 1.2895 1.1008 1.0849 1.1806 1.0725 3.7276 7.4964 6.2759 6.1677 1.2309 1.0616 1.0673 1.0613 1.0644 1.0621 1.0353 1.0612 1.0974 1.0946 1.1026 1.1023 1.0992 1.0935 1.0996 1.1008 1.0859 1.0903 1.0983 1.0450 1.1027 0.0038 0.0054 0.0082 0.0157 0.0331 0.0364 0.0598 0.0399 0.0502 0.0884 0.1286 0.1686 0.1462 0.1270 0.1487 0.1653 0.2316 0.2444 0.1433 0.3813 0.2881 0.4218 0.6561 0.7441 0.6131 0.6296 0.8180 1.3175 1.1228 0.9157 1.0937 0.5084 0.4753 0.9983 0.6495 1.7255 1.2051 0.9705 1.2005 0.6464 1.3968 1.0084 1.2148 0.7384 1.5438 1.1952 1.3954 1.3242 1.2948 1.2961 1.3070 1.3419 1.3076 1.0974 1.1165 1.0741 1.1214 2.6158 2.2673 1.2546 1.1758 1.1697 1.5186 1.4826 1.4390 1.7271 1.8714 1.6829 1.5551 2.2129 1.3624 4.1647 6.1633 4.5345 1.9508 1.5293 1.3679 1.4736 1.6287 1.4005 1.3828 1.5341 1.4021 4.9615 10.7874 9.2548 9.4418 1.9522 5.4589 5.5189 5.5049 5.5367 5.5386 5.4109 5.5994 5.8697 5.8837 5.9609 5.9960 6.0410 6.0547 6.1208 6.2155 6.1742 6.2576 6.4249 7.9015 8.9760 0.5468 0.1440 0.2450 5.4045 0.0170 0.0865 5.2981 1.6583 0.6424 0.3328 1.7790 1.1120 6.1038 9.5524 62.3379 57.6108 47.2172 7.8633 32.7397 0.7566 0.4070 2.9015 2.8815 0.0749 1.5556 0.7189 1.3312 2.2020 3.9429 0.6946 5.9615 74.0915 4.1242 2.2868 6.0703 1.8551 6.2300 6.9063 4.7576 1.9902 24.1184 0.5190 16.9478 1.2754 1.3511 10.3067 9.1545 0.9247 17.7024 3.3123 9.7144 1.3508 2.4105 2.1100 6.9879 1.8272 6.4058 1.4533 0.4780 0.5961 3.1314 0.4891 5.5533 5.7575 1.8434 2.1017 13.5235 8.9797 0.2593 2.9652 12.9373 27.7062 46.1330 13.3093 22.7671 3.4025 2.7411 6.7050 12.9679 8.0360 15.3592 22.4771 3.7398 120.1227 40.2746 23.6289 4.5995 291.5809 29.9174 29.1379 27.3136 55.9059 30.4034 51.4453 48.8147 76.6710 64.7215 16.1947 106.3277 5.7653 15.9115 49.9451 32.2963 10.1065 27.8976 41.6306 42.0275 25.2000 7 7 6 6 6 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