Gaussian 09 GINC-KIMIK2079 CBGUSER 000192124 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:18,17,16,6,7,14,13,4,5,9,15,11,10,8,12,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,12.3,13.3,14.3/rA:39ONCCCCCC3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s3;s9;s8s10;s1s10;s8;s11;s2s12;s13;s14s16;s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s13;s14;s15;s15;s16;s17;s1;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28546.inp" -scrdir="/scratch/" chk=000192124.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192124 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 16 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 1 15.9949146 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 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 12 35 15 18 36 4 5 8 9 6 19 20 7 21 22 7 23 24 25 26 11 13 10 27 11 12 14 15 28 16 29 17 30 31 32 17 33 34 37 38 39 1.4414 0.9866 1.4933 1.489 1.0269 1.5458 1.5449 1.5249 1.5315 1.5391 1.1032 1.1039 1.5375 1.1042 1.102 1.5413 1.1034 1.1028 1.1021 1.1041 1.4286 1.3828 1.3499 1.0772 1.4788 1.4965 1.3865 1.548 1.1162 1.4085 1.0873 1.4073 1.0857 1.1134 1.1094 1.3942 1.0883 1.0886 1.1028 1.1031 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 15 15 18 4 4 4 5 5 8 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 3 3 11 3 3 10 9 9 11 8 8 10 1 1 1 10 10 15 8 8 16 11 11 17 2 2 2 12 12 31 13 13 17 14 14 16 2 2 2 37 37 38 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 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 35 18 36 36 5 8 9 8 9 9 6 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 11 13 13 10 27 27 11 12 12 10 14 14 10 15 28 15 28 28 16 29 29 17 30 30 12 31 32 31 32 32 17 33 33 16 34 34 37 38 39 38 39 39 109.2304 111.9788 109.3203 109.0213 105.9154 113.1843 111.4136 113.2393 111.4703 101.7754 106.8977 111.2073 110.3872 111.6453 110.77 105.991 106.1854 110.2331 111.6207 110.7338 111.9079 106.2268 107.5927 110.7779 110.6704 110.6108 110.9769 106.2497 107.1679 111.1288 110.4999 111.3529 110.405 106.3314 109.2018 130.1718 120.626 111.558 121.1875 127.2508 109.5657 127.6951 122.7363 107.8978 120.7004 131.4017 106.2343 109.9082 106.8994 110.9797 110.9168 111.6733 118.5015 121.1665 120.3319 118.3408 121.3745 120.2837 107.8049 109.549 114.1084 108.5389 110.4026 106.3224 120.8782 119.2443 119.8774 120.9524 119.2292 119.8183 108.5845 109.5319 115.0183 106.9416 108.3956 108.0713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 35 35 35 18 18 18 36 36 36 15 15 15 36 36 36 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 5 5 9 9 4 4 5 5 8 8 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 3 3 13 13 3 3 11 11 3 3 27 27 9 9 12 12 9 9 9 11 11 11 8 8 10 10 1 1 1 10 10 10 28 28 28 8 8 29 29 11 11 30 30 13 13 33 33 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 15 28 12 31 32 12 31 32 37 38 39 37 38 39 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 11 13 11 13 11 13 10 27 10 27 10 27 7 23 24 7 23 24 7 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 10 14 10 14 16 29 16 29 11 12 11 12 8 14 8 14 1 15 28 1 15 28 17 30 17 30 2 31 32 2 31 32 2 31 32 17 33 17 33 16 34 16 34 14 34 14 34 -164.1251 -43.9888 77.3798 -164.0655 -46.1344 72.9194 75.0082 -167.0607 -48.0069 -179.7849 63.7613 -58.1616 -58.6857 -175.1395 62.9375 -21.2432 -143.3419 99.3064 -145.8865 92.0147 -25.337 100.1332 -21.9655 -139.3172 25.5971 -94.3939 147.8025 150.2063 30.2153 -87.5883 -95.7428 144.2663 26.4627 -119.3324 60.4593 120.1 -60.1083 0.3367 -179.8716 120.7134 -58.6404 -121.2029 59.4433 -0.1988 -179.5527 8.8231 -112.1933 130.224 130.6464 9.6299 -107.9527 -111.4818 127.5018 9.9191 -20.2428 -142.1095 100.0945 99.4218 -22.4448 -140.2408 -142.2656 95.8678 -21.9282 7.0836 128.8098 -113.3141 128.2049 -110.069 7.8071 -114.1255 7.6006 125.4767 -0.3588 179.5392 179.8261 -0.2758 -179.6877 0.2027 0.0837 179.9741 -0.0081 -179.3868 179.2975 -0.0813 0.2318 -179.6513 179.6474 -0.2357 14.7683 -104.6702 130.5798 -164.5358 76.0257 -48.7243 0.2557 -179.3887 -179.8737 0.482 68.772 -49.8078 -165.9753 -174.0139 67.4063 -48.7612 -49.6923 -168.2722 75.5603 0.1179 179.9878 -179.7735 0.0964 -0.0544 -179.9465 179.5939 -0.2982 -0.1352 179.7563 179.9958 -0.1127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57057 LenC2= 10270 LenP2D= 33341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.84D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00219 0.00391 0.00513 0.00590 0.00744 0.00799 0.01156 0.01397 0.01524 0.01642 0.01751 0.01941 0.01994 0.02044 0.02083 0.02085 0.02134 0.02144 0.02167 0.02197 0.02281 0.04018 0.04212 0.04651 0.04828 0.04877 0.05164 0.05184 0.05296 0.05365 0.05577 0.05646 0.05826 0.06083 0.06804 0.07009 0.07075 0.07179 0.07206 0.07371 0.08086 0.08556 0.08802 0.09043 0.10474 0.11327 0.11398 0.11885 0.12592 0.14974 0.15573 0.15999 0.16000 0.16002 0.16005 0.16032 0.16072 0.16286 0.18926 0.19575 0.19749 0.20006 0.21994 0.22612 0.23227 0.24212 0.24440 0.24739 0.24834 0.26163 0.26356 0.27209 0.28028 0.28414 0.28887 0.29172 0.30537 0.31890 0.32246 0.32456 0.33034 0.33218 0.33227 0.33273 0.33304 0.33333 0.33345 0.33372 0.33383 0.33421 0.33442 0.33464 0.33577 0.33917 0.34987 0.35047 0.35163 0.35364 0.36320 0.36999 0.37863 0.40238 0.41556 0.43425 0.44466 0.45515 0.46912 0.47669 0.49287 0.52646 RFO step: Lambda=-1.39091182D-07. 1 2 3 0.00174385 0.00000213 0.00000000 0.00000467 0.00000450 0.00000450 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 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.76105 1.90653 2.80731 2.79576 1.94611 2.96053 2.96036 2.88396 2.88875 2.93969 2.08546 2.09219 2.93935 2.09245 2.08625 2.96395 2.08791 2.08761 2.08783 2.08803 2.70060 2.65266 2.58889 2.06248 2.80054 2.84664 2.67111 2.95070 2.11241 2.68389 2.07287 2.67733 2.07215 2.08886 2.10122 2.67586 2.07106 2.07155 2.08659 2.08704 2.10519 1.79360 2.01983 1.94643 1.95095 1.76000 2.00418 1.96103 2.00778 1.96241 1.77750 1.83096 1.95590 1.89462 1.97449 1.92799 1.87901 1.83055 1.89433 1.95755 1.92852 1.97500 1.87707 1.84668 1.92638 1.94234 1.92632 1.95675 1.86646 1.84599 1.94316 1.92626 1.95724 1.92584 1.86643 1.91181 2.26810 2.10324 1.94740 2.16820 2.16738 1.90227 2.20845 2.17247 1.88573 2.10282 2.29459 1.92221 1.87519 1.91412 1.96277 1.90225 1.88660 2.07854 2.11189 2.09274 2.07317 2.11673 2.09326 1.88112 1.87832 1.99087 1.88893 1.93829 1.88315 2.10247 2.09220 2.08851 2.10609 2.09104 2.08605 1.91182 1.90631 1.99038 1.88124 1.88923 1.88174 -2.68991 -0.54670 1.49988 -2.74466 -0.71101 1.37761 1.28257 -2.96696 -0.87835 3.12709 1.07036 -1.03602 -0.90233 -2.95906 1.21774 -0.70072 -2.84972 1.36051 -2.87001 1.26417 -0.80879 1.39249 -0.75651 -2.82947 0.70314 -1.35835 2.85346 2.86998 0.80849 -1.26289 -1.38908 2.83261 0.76124 -2.12117 1.01163 2.13020 -1.02019 0.00271 3.13550 2.15728 -0.96325 -2.15461 1.00805 0.00385 -3.11667 0.43874 -1.64534 2.56836 2.57572 0.49165 -1.57784 -1.59973 2.59938 0.52990 -0.44478 -2.57505 1.63825 1.59337 -0.53689 -2.60678 -2.58384 1.56909 -0.50081 0.00368 2.12489 -2.07962 2.08780 -2.07418 0.00449 -2.11667 0.00453 2.08320 -0.00781 3.12572 -3.14158 -0.00804 -3.12757 0.00984 0.00440 -3.14138 -0.00876 3.13180 3.11177 -0.03085 0.01035 -3.12198 -3.13024 0.02062 0.21366 -1.87724 2.31423 -2.92911 1.26317 -0.82854 0.00516 -3.12792 3.13653 0.00345 0.82270 -1.20401 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0.00153 -0.00003 -0.00003 -0.00005 -0.00006 0.00001 0.00000 0.00006 0.00006 0.00003 0.00004 0.00004 0.00004 0.00010 -0.00017 -0.00003 -0.00003 0.00003 -0.00008 0.00004 -0.00007 0.00007 -0.00015 0.00000 0.00005 0.00007 0.00005 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00006 0.00008 0.00002 -0.00003 0.00001 0.00006 0.00018 -0.00002 -0.00023 -0.00007 0.00003 0.00002 0.00006 0.00001 0.00003 0.00004 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00011 -0.00027 -0.00004 -0.00005 -0.00016 0.00011 0.00009 0.00001 -0.00007 0.00002 -0.00010 0.00010 0.00008 0.00004 -0.00006 -0.00006 0.00000 -0.00007 0.00000 0.00018 -0.00002 -0.00008 -0.00014 -0.00006 0.00006 -0.00011 0.00030 -0.00006 0.00003 -0.00012 0.00016 0.00009 -0.00001 -0.00014 0.00000 0.00003 -0.00003 -0.00001 -0.00005 0.00004 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00011 -0.00020 -0.00017 -0.00006 0.00034 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00025 -0.00008 -0.00005 0.00007 -0.00007 -0.00012 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00000 0.00003 0.00042 0.00027 0.00063 -0.00189 -0.00172 -0.00196 -0.00154 -0.00137 -0.00161 0.00051 0.00053 0.00049 0.00016 0.00018 0.00014 -0.00078 -0.00082 -0.00087 -0.00074 -0.00078 -0.00083 -0.00091 -0.00095 -0.00099 -0.00001 -0.00018 -0.00004 0.00002 -0.00015 -0.00001 0.00001 -0.00016 -0.00002 0.00025 0.00011 0.00037 0.00024 0.00043 0.00030 -0.00048 0.00013 -0.00066 -0.00005 -0.00068 -0.00007 0.00124 0.00148 0.00155 0.00132 0.00156 0.00163 0.00123 0.00147 0.00154 0.00073 0.00067 0.00082 0.00073 0.00068 0.00083 0.00074 0.00069 0.00084 -0.00119 -0.00127 -0.00139 -0.00140 -0.00148 -0.00160 -0.00135 -0.00143 -0.00155 -0.00008 -0.00013 0.00004 -0.00001 0.00014 0.00011 0.00000 -0.00004 0.00066 0.00054 0.00005 -0.00007 -0.00036 -0.00030 -0.00024 -0.00018 -0.00019 -0.00021 -0.00048 -0.00033 -0.00035 -0.00062 0.00001 0.00010 -0.00006 0.00003 0.00000 -0.00007 0.00007 -0.00005 -0.00012 0.00002 -0.00001 -0.00008 0.00006 0.00003 0.00000 0.00007 0.00004 0.00002 0.00002 -0.00008 -0.00008 -0.00004 -0.00004 -0.00001 -0.00001 0.00035 -0.00046 -0.00006 -0.00014 0.00007 -0.00010 0.00006 -0.00011 0.00010 -0.00016 -0.00003 0.00009 0.00005 0.00011 -0.00005 -0.00010 0.00003 0.00002 -0.00004 0.00010 0.00008 0.00002 -0.00003 -0.00001 0.00004 0.00010 -0.00003 -0.00061 -0.00006 0.00002 0.00000 0.00004 0.00000 0.00004 0.00015 -0.00002 0.00002 0.00000 0.00002 0.00004 0.00005 0.00045 -0.00038 -0.00022 0.00000 -0.00014 0.00017 0.00009 0.00004 -0.00017 0.00002 -0.00007 0.00019 -0.00006 0.00009 -0.00010 -0.00007 0.00007 -0.00016 0.00014 -0.00001 0.00005 -0.00009 -0.00012 -0.00003 0.00006 -0.00013 0.00031 -0.00010 0.00006 -0.00004 0.00007 0.00020 -0.00014 -0.00015 0.00001 0.00007 -0.00008 -0.00002 -0.00002 0.00003 0.00001 0.00003 -0.00005 -0.00002 0.00007 -0.00005 -0.00021 0.00015 -0.00029 0.00008 0.00001 0.00026 0.00001 0.00000 -0.00001 -0.00002 -0.00006 0.00009 0.00022 -0.00004 0.00000 0.00012 -0.00005 -0.00024 0.00005 0.00001 -0.00006 -0.00003 0.00008 -0.00005 0.00009 0.00011 0.00001 -0.00013 -0.00004 -0.00004 -0.00020 -0.00013 0.00011 -0.00334 -0.00311 -0.00344 -0.00280 -0.00256 -0.00289 0.00107 0.00111 0.00108 0.00041 0.00045 0.00042 -0.00064 -0.00082 -0.00082 -0.00068 -0.00087 -0.00086 -0.00089 -0.00107 -0.00107 -0.00023 -0.00017 -0.00004 -0.00010 -0.00004 0.00009 -0.00016 -0.00011 0.00002 0.00017 0.00010 0.00021 0.00013 0.00039 0.00031 -0.00034 0.00019 -0.00058 -0.00004 -0.00060 -0.00007 0.00124 0.00148 0.00158 0.00149 0.00172 0.00183 0.00139 0.00163 0.00173 0.00094 0.00068 0.00085 0.00078 0.00052 0.00069 0.00069 0.00044 0.00060 -0.00132 -0.00121 -0.00136 -0.00148 -0.00138 -0.00153 -0.00149 -0.00139 -0.00154 -0.00007 -0.00003 0.00000 0.00004 0.00007 0.00005 -0.00002 -0.00003 0.00059 0.00060 0.00006 0.00006 -0.00032 -0.00037 -0.00033 -0.00037 0.00034 0.00024 -0.00014 0.00034 0.00024 -0.00014 -0.00004 0.00000 0.00001 0.00005 0.00136 0.00123 0.00147 0.00125 0.00112 0.00136 0.00148 0.00135 0.00159 0.00000 -0.00003 0.00002 -0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00003 2.76140 1.90607 2.80725 2.79561 1.94617 2.96043 2.96042 2.88385 2.88885 2.93953 2.08544 2.09228 2.93940 2.09256 2.08620 2.96385 2.08794 2.08763 2.08779 2.08813 2.70068 2.65268 2.58885 2.06247 2.80058 2.84674 2.67108 2.95009 2.11235 2.68391 2.07287 2.67736 2.07215 2.08890 2.10136 2.67585 2.07108 2.07156 2.08662 2.08708 2.10524 1.79405 2.01944 1.94621 1.95096 1.75985 2.00435 1.96112 2.00782 1.96224 1.77753 1.83089 1.95609 1.89457 1.97458 1.92789 1.87894 1.83061 1.89417 1.95769 1.92851 1.97505 1.87698 1.84657 1.92635 1.94239 1.92619 1.95706 1.86636 1.84605 1.94312 1.92633 1.95744 1.92570 1.86628 1.91182 2.26817 2.10316 1.94738 2.16818 2.16741 1.90229 2.20848 2.17242 1.88572 2.10290 2.29454 1.92199 1.87535 1.91383 1.96285 1.90225 1.88686 2.07855 2.11189 2.09274 2.07315 2.11666 2.09334 1.88134 1.87828 1.99087 1.88905 1.93824 1.88291 2.10252 2.09221 2.08845 2.10607 2.09112 2.08600 1.91191 1.90642 1.99038 1.88111 1.88918 1.88170 -2.69011 -0.54683 1.49998 -2.74800 -0.71412 1.37417 1.27977 -2.96953 -0.88124 3.12816 1.07147 -1.03494 -0.90192 -2.95861 1.21816 -0.70136 -2.85054 1.35969 -2.87069 1.26331 -0.80965 1.39160 -0.75758 -2.83054 0.70292 -1.35852 2.85342 2.86988 0.80844 -1.26280 -1.38924 2.83251 0.76126 -2.12099 1.01173 2.13041 -1.02006 0.00310 3.13581 2.15694 -0.96306 -2.15519 1.00800 0.00325 -3.11674 0.43998 -1.64387 2.56994 2.57721 0.49337 -1.57601 -1.59833 2.60101 0.53163 -0.44385 -2.57436 1.63909 1.59415 -0.53637 -2.60610 -2.58315 1.56952 -0.50021 0.00237 2.12368 -2.08099 2.08632 -2.07556 0.00296 -2.11816 0.00315 2.08166 -0.00789 3.12569 -3.14158 -0.00800 -3.12750 0.00989 0.00438 -3.14141 -0.00817 3.13240 3.11183 -0.03079 0.01002 -3.12235 -3.13057 0.02025 0.21400 -1.87700 2.31409 -2.92877 1.26341 -0.82868 0.00512 -3.12792 3.13654 0.00350 0.82406 -1.20278 3.01663 2.94193 0.91508 -1.14869 -1.24027 3.01607 0.95230 0.00192 3.13985 -3.13552 0.00241 0.00118 -3.13891 3.13434 -0.00575 -0.00476 3.13534 3.14049 -0.00260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000017 0.009616 0.001744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.624591e-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 R41 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 12 35 15 18 36 4 5 8 9 6 19 20 7 21 22 7 23 24 25 26 11 13 10 27 11 12 14 15 28 16 29 17 30 31 32 17 33 34 37 38 39 1.4611 1.0089 1.4856 1.4795 1.0298 1.5666 1.5666 1.5261 1.5287 1.5556 1.1036 1.1071 1.5554 1.1073 1.104 1.5685 1.1049 1.1047 1.1048 1.1049 1.4291 1.4037 1.37 1.0914 1.482 1.5064 1.4135 1.5614 1.1178 1.4203 1.0969 1.4168 1.0965 1.1054 1.1119 1.416 1.096 1.0962 1.1042 1.1044 1.114 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 15 15 18 4 4 4 5 5 8 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 7 7 23 5 5 5 6 6 25 3 3 11 3 3 10 9 9 11 8 8 10 1 1 1 10 10 15 8 8 16 11 11 17 2 2 2 12 12 31 13 13 17 14 14 16 2 2 2 37 37 38 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 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 35 18 36 36 5 8 9 8 9 9 6 19 20 19 20 20 7 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 11 13 13 10 27 27 11 12 12 10 14 14 10 15 28 15 28 28 16 29 29 17 30 30 12 31 32 31 32 32 17 33 33 16 34 34 37 38 39 38 39 39 102.7659 115.7275 111.5224 111.7814 100.8405 114.8311 112.3589 115.0373 112.4379 101.8434 104.9062 112.0649 108.5539 113.1298 110.4655 107.6592 104.8826 108.5372 112.1595 110.4962 113.1592 107.5482 105.8072 110.3733 111.2877 110.3701 112.1133 106.9401 105.7674 111.3351 110.3663 112.1416 110.3424 106.9383 109.5387 129.9526 120.5068 111.5779 124.2286 124.1818 108.9922 126.5346 124.4731 108.0446 120.483 131.4704 110.1343 107.4407 109.6709 112.4584 108.9907 108.0943 119.0918 121.0025 119.9053 118.7838 121.2797 119.9348 107.7803 107.6197 114.0684 108.2279 111.0559 107.8965 120.4629 119.8742 119.6626 120.6702 119.8077 119.5221 109.5394 109.2234 114.0402 107.7869 108.2448 107.8159 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 35 35 35 18 18 18 36 36 36 15 15 15 36 36 36 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 5 5 9 9 4 4 5 5 8 8 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 3 3 13 13 3 3 11 11 3 3 27 27 9 9 12 12 9 9 9 11 11 11 8 8 10 10 1 1 1 10 10 10 28 28 28 8 8 29 29 11 11 30 30 13 13 33 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 15 28 12 31 32 12 31 32 37 38 39 37 38 39 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 11 13 11 13 11 13 10 27 10 27 10 27 7 23 24 7 23 24 7 23 24 6 25 26 6 25 26 6 25 26 5 25 26 5 25 26 5 25 26 10 14 10 14 16 29 16 29 11 12 11 12 8 14 8 14 1 15 28 1 15 28 17 30 17 30 2 31 32 2 31 32 2 31 32 17 33 17 33 16 34 16 34 14 34 14 -154.1204 -31.3234 85.9367 -157.2574 -40.7377 78.931 73.4858 -169.9945 -50.3258 179.1693 61.3273 -59.3595 -51.6999 -169.5419 69.7713 -40.1482 -163.2768 77.9512 -164.4395 72.4319 -46.3401 79.784 -43.3446 -162.1166 40.2871 -77.8275 163.4914 164.4375 46.3229 -72.3582 -79.5885 162.2969 43.6158 -121.5338 57.9621 122.0514 -58.4527 0.1553 179.6512 123.6028 -55.19 -123.4503 57.7569 0.2209 -178.5719 25.1377 -94.2712 147.1561 147.5782 28.1692 -90.4034 -91.6576 148.9334 30.3608 -25.4843 -147.5393 93.8647 91.2933 -30.7617 -149.3577 -148.0431 89.902 -28.6941 0.211 121.7473 -119.1537 119.6221 -118.8417 0.2573 -121.2765 0.2598 119.3588 -0.4477 179.0906 -179.9992 -0.4609 -179.1963 0.5637 0.2523 -179.9877 -0.502 179.4389 178.2915 -1.7676 0.5929 -178.8761 -179.3495 1.1815 12.242 -107.558 132.5958 -167.8257 72.3742 -47.4719 0.2959 -179.2167 179.71 0.1974 47.1373 -68.9847 172.7558 168.4885 52.3665 -65.893 -71.1468 172.7312 54.4717 0.11 179.9021 -179.6528 0.1393 0.0662 -179.8477 179.5856 -0.3284 -0.2722 179.6419 179.9352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:18,17,16,6,7,14,13,4,5,9,15,11,10,8,12,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,12.3,13.3,14.3/rA:39ONCCCCCC3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s3;s9;s8s10;s1s10;s8;s11;s2s12;s13;s14s16;s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s13;s14;s15;s15;s16;s17;s1;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.947892 0.000000 4.266697 6.080190 0.000000 5.015756 7.240348 1.545807 0.000000 5.199717 6.803268 1.544895 2.466970 0.000000 5.838096 8.180623 2.478166 1.539072 2.477580 0.000000 5.855865 7.875442 2.464708 2.485610 1.537496 1.541285 0.000000 4.655098 5.874498 1.524928 2.563391 2.563437 3.778633 3.790251 0.000000 2.760886 4.804328 1.531550 2.542419 2.542520 3.384494 3.324779 2.371558 0.000000 2.350174 3.791975 2.384818 3.494440 3.498192 4.598440 4.552249 2.350792 1.349939 0.000000 3.750578 4.587033 2.408140 3.534792 3.540992 4.824140 4.812491 1.428554 2.312228 1.478838 0.000000 1.441426 2.457617 3.847143 4.850455 4.860758 5.899982 5.843032 3.780514 2.555848 1.496499 2.611517 0.000000 5.993089 6.961937 2.637814 3.287676 3.285782 4.402592 4.446007 1.382798 3.739377 3.666111 2.442451 5.015637 0.000000 4.563180 4.660692 3.726604 4.753722 4.764506 6.106367 6.106700 2.446546 3.668170 2.611763 1.386490 3.212501 2.840874 0.000000 2.448199 1.493268 4.681295 5.944084 5.343759 6.862321 6.486058 4.491678 3.504938 2.508931 3.300506 1.548018 5.608052 3.609762 0.000000 6.525353 6.995584 3.873990 4.573836 4.576843 5.785173 5.827292 2.398938 4.694748 4.238379 2.782688 5.340016 1.408527 2.437739 5.780110 0.000000 5.929739 5.984034 4.289763 5.166717 5.175505 6.499534 6.523086 2.783945 4.666252 3.835261 2.399068 4.607351 2.437884 1.407334 4.936325 1.394169 0.000000 4.164225 1.488964 7.095789 8.369898 7.575090 9.181134 8.670936 6.916011 5.868448 4.969471 5.703706 3.789783 7.948835 5.728374 2.472074 7.951846 6.951803 0.000000 4.556772 7.018151 2.200067 1.103181 3.365465 2.199615 3.315054 3.098754 2.577017 3.427019 3.708542 4.575618 3.962577 4.894713 5.864681 5.090860 5.473117 8.250959 0.000000 5.836714 7.883129 2.190193 1.103876 3.052275 2.189118 3.174446 2.611177 3.396905 4.097043 3.751256 5.490266 2.868183 4.759348 6.581223 4.098827 4.885646 9.046385 1.762530 0.000000 6.082608 7.409873 2.187700 3.007497 1.104248 3.068145 2.187550 2.630778 3.418969 4.140007 3.798283 5.547993 2.872339 4.818099 5.920082 4.124293 4.934812 8.132228 4.033451 3.228096 0.000000 4.916816 6.248371 2.203526 3.387672 1.101951 3.372309 2.200565 3.067220 2.602740 3.434490 3.691507 4.600340 3.913119 4.873579 4.804197 5.041123 5.436230 6.852512 4.129488 4.074239 1.764573 0.000000 5.736072 8.317153 3.173050 2.188875 3.283672 1.103422 2.188708 4.571399 3.657263 4.933001 5.422723 6.061320 5.348322 6.748496 7.104065 6.696468 7.289756 9.333542 2.343802 2.969446 4.042255 3.986520 0.000000 6.889418 9.200057 3.297976 2.187051 3.188489 1.102807 2.192881 4.369335 4.396695 5.535176 5.562771 6.887697 4.692357 6.753035 7.860624 6.063733 6.952115 10.213267 2.867367 2.326660 3.466662 4.172784 1.764861 0.000000 6.929207 8.828169 3.355628 3.300082 2.190879 2.197046 1.102051 4.485647 4.367168 5.534026 5.634856 6.858141 4.875916 6.851620 7.408574 6.248786 7.100187 9.551005 4.218454 3.737682 2.360011 2.796443 2.877698 2.341321 0.000000 5.626095 7.721327 3.058407 3.184956 2.184500 2.186631 1.104139 4.492472 3.442800 4.736151 5.291435 5.839226 5.333615 6.636061 6.411871 6.675708 7.225495 8.431467 3.770114 4.055723 3.022910 2.367886 2.318948 2.958950 1.765774 0.000000 2.587545 5.004552 2.283554 2.929543 2.935497 3.381459 3.298577 3.404658 1.077190 2.177860 3.361900 2.935255 4.745463 4.687637 3.850035 5.759841 5.735684 5.997947 2.801133 3.952446 3.973287 2.862970 3.347744 4.472998 4.385207 3.086329 0.000000 2.063714 2.651494 4.462819 5.293577 5.660296 6.507564 6.642465 4.153025 3.328307 2.162870 2.860891 1.116168 5.250349 3.091104 2.217753 5.363419 4.463072 4.119239 4.890978 5.786961 6.272294 5.533509 6.669833 7.430145 7.660043 6.731689 3.787757 0.000000 6.786813 7.940451 2.938630 3.259983 3.253304 4.109188 4.174320 2.156554 4.304883 4.505847 3.436667 5.930637 1.087343 3.928174 6.545258 2.170980 3.421141 8.897440 4.108261 2.648371 2.617024 4.054421 5.147530 4.163872 4.389874 5.183619 5.205697 6.227403 0.000000 4.406343 3.982005 4.567377 5.605096 5.621574 6.962395 6.954106 3.439967 4.195014 2.935424 2.160676 2.997412 3.926507 1.085700 3.215935 3.418973 2.168031 5.058614 5.605774 5.696470 5.767919 5.599166 7.508424 7.677793 7.757147 7.375259 5.112262 2.642065 5.013767 0.000000 2.613498 2.140635 4.615602 5.931895 4.992151 6.622278 6.050677 4.704159 3.419580 2.806509 3.760235 2.175358 5.875096 4.321777 1.113447 6.237800 5.579866 2.621252 5.945017 6.683236 5.635017 4.277748 6.823418 7.654404 6.935820 5.834913 3.558578 3.112941 6.703667 4.123620 0.000000 3.396477 2.194089 4.660406 6.031344 5.257880 7.017407 6.573047 4.163158 3.785222 2.687354 2.960770 2.196494 5.085375 2.977461 1.109417 5.074750 4.172847 2.894655 6.101547 6.527763 5.637663 4.742773 7.420176 7.940737 7.407407 6.646945 4.363592 2.669758 6.056885 2.589122 1.779016 0.000000 7.612059 8.000385 4.782642 5.338568 5.340353 6.463087 6.518735 3.383321 5.728727 5.324835 3.870992 6.418561 2.160150 3.420752 6.811566 1.088343 2.154043 8.909818 5.912108 4.706572 4.722606 5.856366 7.429921 6.586187 6.799329 7.440562 6.781640 6.402890 2.489362 4.312956 7.266041 6.047448 0.000000 6.690769 6.378388 5.376880 6.226092 6.237393 7.574384 7.601014 3.872465 5.687758 4.751325 3.384513 5.315237 3.421057 2.159108 5.508046 2.153608 1.088577 7.274187 6.490606 5.891750 5.946582 6.455047 8.363859 7.995585 8.151078 8.304022 6.745745 5.027544 4.315327 2.486426 6.244361 4.664777 2.477619 0.000000 0.986607 2.500589 5.213211 5.997007 6.062483 6.771933 6.722160 5.549984 3.699171 3.206289 4.545504 1.996973 6.868081 5.199411 2.509063 7.309871 6.598580 3.607641 5.525552 6.822961 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4.980451 5.839776 3.798185 8.097639 6.014775 2.510735 8.218735 7.278631 0.000000 4.896150 7.146993 2.229622 1.103578 3.406883 2.233059 3.425199 2.997434 2.740291 3.533502 3.672920 4.728563 3.778799 4.828712 6.047307 4.905249 5.338947 8.358951 0.000000 6.153320 8.092498 2.187224 1.107138 2.773912 2.202286 3.010104 2.750532 3.489532 4.306176 3.979148 5.740674 2.972122 5.039594 6.802283 4.282352 5.149686 9.175139 1.784636 0.000000 6.270245 7.622488 2.187028 2.772519 1.107278 3.006431 2.202626 2.754178 3.490692 4.306660 3.986442 5.736067 2.981859 5.058104 6.232200 4.301452 5.173227 8.347537 3.834007 2.677079 0.000000 5.131283 6.262331 2.231046 3.408410 1.103998 3.427065 2.233585 3.001862 2.745275 3.535324 3.684736 4.720553 3.788948 4.857876 4.962847 4.929204 5.372737 6.824370 4.304035 3.835598 1.783823 0.000000 5.145283 7.559469 3.014829 2.199409 3.238869 1.104872 2.210703 4.458659 3.179747 4.482539 5.138487 5.493648 5.410971 6.512241 6.613224 6.727780 7.192167 8.529014 2.425734 3.066891 3.957878 3.997343 0.000000 6.659157 8.916597 3.396778 2.210917 3.266878 1.104716 2.232702 4.650688 4.239233 5.485093 5.716275 6.740340 5.179352 6.999181 7.798841 6.565978 7.352174 9.873174 2.795926 2.405462 3.491119 4.258479 1.775506 0.000000 6.751588 8.532728 3.398385 3.271236 2.211447 2.233146 1.104832 4.655194 4.238255 5.483716 5.721312 6.733628 5.189086 7.012016 7.355935 6.581399 7.369523 9.186337 4.260686 3.500294 2.408309 2.793831 2.959227 2.400726 0.000000 5.257391 7.110341 3.010505 3.235963 2.199210 2.210396 1.104935 4.456504 3.172915 4.474806 5.137090 5.480224 5.413457 6.518594 6.093648 6.735510 7.202241 7.741612 3.989861 3.958536 3.068485 2.428032 2.337155 2.961407 1.775629 0.000000 2.601658 4.810386 2.324854 2.986704 3.004505 3.084132 3.092453 3.430894 1.091417 2.179020 3.374411 2.896469 4.794936 4.723678 3.885844 5.819761 5.788299 5.780173 3.085310 4.039335 4.053958 3.119886 2.765900 4.175565 4.184610 2.775423 0.000000 2.117525 2.781910 4.469346 5.372384 5.706608 6.308797 6.494317 4.157547 3.334206 2.148178 2.864018 1.117840 5.275068 3.114234 2.184464 5.407524 4.498933 4.233964 4.999262 6.105308 6.433631 5.622731 6.128290 7.320766 7.565898 6.406036 3.751221 0.000000 6.907282 8.070105 2.957679 3.280322 3.284160 4.434736 4.438219 2.181712 4.325009 4.536371 3.460340 5.980954 1.096914 3.955606 6.614432 2.184897 3.453157 9.017028 3.900589 2.619878 2.625245 3.904349 5.357630 4.771253 4.780512 5.359739 5.263695 6.259272 0.000000 4.507429 4.329561 4.606632 5.700197 5.721667 6.965446 6.975646 3.469176 4.244495 2.969309 2.193138 3.069968 3.955213 1.096537 3.252849 3.452098 2.181775 5.420558 5.581478 6.009529 6.033281 5.620860 7.203013 7.868100 7.884276 7.213249 5.147504 2.669768 5.052021 0.000000 2.737741 2.103067 4.514295 5.906346 4.936112 6.369282 5.805674 4.523589 3.400437 2.723783 3.580755 2.177093 5.678066 4.131309 1.105377 6.032648 5.372896 2.611841 6.081651 6.678498 5.740180 4.273552 6.307694 7.462652 6.722718 5.432473 3.603675 3.086559 6.519226 3.962742 0.000000 3.412331 2.188740 4.963818 6.340106 5.696294 7.172142 6.810155 4.421765 4.060065 2.875414 3.150358 2.218562 5.343888 3.061600 1.111916 5.281415 4.288034 2.991714 6.380662 6.949731 6.302531 5.188461 7.220712 8.228414 7.744690 6.673345 4.603142 2.500349 6.349187 2.534480 1.792655 0.000000 7.751894 8.278129 4.824402 5.401929 5.418270 6.754864 6.764401 3.428492 5.776038 5.373720 3.915677 6.499298 2.183774 3.449805 6.887932 1.095960 2.177667 9.207540 5.703369 4.866743 4.887583 5.728772 7.549014 7.182241 7.200143 7.558831 6.851830 6.455746 2.513036 4.349910 7.058941 6.254706 0.000000 6.819891 6.751105 5.424363 6.316241 6.340626 7.736870 7.749714 3.916786 5.744286 4.800027 3.431907 5.402648 3.450533 2.180143 5.570621 2.176360 1.096219 7.687540 6.353563 6.174244 6.203034 6.395536 8.270728 8.420273 8.441777 8.284766 6.805742 5.079326 4.351284 2.508893 6.047588 4.728899 2.498561 0.000000 1.008894 2.007613 5.249563 6.149460 6.079642 6.522982 6.477232 5.563222 3.743319 3.213071 4.547986 1.950407 6.896880 5.208722 2.305249 7.345374 6.618378 3.124621 5.903106 7.123564 7.057478 5.776172 6.052386 7.594821 7.534143 5.974469 3.469027 2.484797 7.737539 4.872941 2.648291 3.354562 8.435666 7.298262 0.000000 3.150098 1.029836 6.582173 7.713819 7.463439 8.406382 8.255555 6.326018 5.297856 4.218547 4.987903 2.791999 7.410111 4.970533 2.095232 7.392079 6.298132 2.092855 7.487663 8.507001 8.256711 7.023312 8.142931 9.487984 9.283436 7.905060 5.448512 2.687239 8.421426 4.188781 2.974342 2.464634 8.392448 6.634901 2.502172 0.000000 4.453002 2.121485 7.985780 9.211295 8.506269 9.596775 9.161341 7.967720 6.648140 5.857134 6.780556 4.550000 9.101698 6.925067 3.446298 9.204780 8.211930 1.104178 9.144299 10.079871 9.368733 7.835915 9.265831 10.699413 10.097982 8.579713 6.547913 4.853098 10.034696 6.250294 3.646728 3.949110 10.198502 8.574678 3.525409 2.395974 0.000000 3.928570 2.117651 6.819927 8.123882 7.095074 8.366297 7.731788 6.952793 5.569239 4.998251 5.963680 4.001815 8.106152 6.348857 2.780144 8.388131 7.600550 1.104413 8.236892 8.982962 7.959170 6.323091 8.115021 9.461412 8.595214 7.111542 5.438525 4.679132 8.940584 5.921980 2.433773 3.423592 9.388155 8.120939 3.200751 2.985807 1.784370 0.000000 4.740948 2.184638 7.389333 8.783237 7.804437 9.294871 8.706574 7.144692 6.272321 5.369527 5.983285 4.323750 8.115608 5.957673 2.843436 8.089508 7.099068 1.114019 8.861411 9.520684 8.524183 7.044257 9.170676 10.391864 9.580646 8.261205 6.420796 4.689094 9.052861 5.321281 2.934941 2.914667 9.009942 7.393398 4.057869 2.576418 1.797350 1.792661 0.000000 0.5390656 0.2855115 0.2085017 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= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57057 LenC2= 10272 LenP2D= 33275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.12D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -750.888340514639 -750.985244274507 -0.096903759868 -751.200960485044 -0.215716210537 -751.211406453057 -0.010445968013 -751.224196276925 -0.012789823868 -751.225891731781 -0.001695454856 -751.225921699369 -0.000029967588 -751.225927848872 -0.000006149503 -751.226060008083 -0.000132159211 -751.226060010088 -0.000000002005 -751.226060369589 -0.000000359501 -751.226060515926 -0.000000146337 -751.226060524375 -0.000000008449 -751.226060525082 -0.000000000707 -751.226060525180 -0.000000000098 -751.226060525160 0.000000000020 -751.226060525 16 7.479454025410e+02 -4.372345284677e+03 1.560950397615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.10855337e-01 3.72703917e-01 -6.57732898e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 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 1 0.000513607 -0.018739097 0.005889951 0.002999597 -0.003923302 -0.015798197 -0.014017611 0.008386091 0.000826155 0.006156190 0.003471780 0.008923862 0.004370562 0.001779794 -0.009400407 0.008108781 -0.008141357 0.006567075 0.001651357 -0.009810228 -0.007119148 -0.012220365 -0.012082770 0.003441876 0.016648371 -0.002788206 -0.004223415 -0.008330488 0.017400137 0.003831631 0.008620279 -0.018138158 -0.000722868 0.002499589 -0.002953399 -0.002616848 0.006333238 0.001536935 -0.001566258 -0.006259829 0.009264327 0.000732481 -0.001654263 0.001058722 0.006450186 0.011031682 0.006346785 -0.002968721 -0.009910051 0.008233910 0.001562965 -0.004931318 -0.007621777 0.010159540 -0.001077189 0.000843444 0.000219105 0.000486232 0.001131514 -0.001350515 0.001510347 0.001382734 0.000971975 -0.001523544 0.000557733 -0.000855322 0.000280222 -0.001277427 0.000314822 0.001647164 0.000234420 0.000640773 0.001134388 -0.000811442 -0.001928761 -0.000843065 -0.000887547 0.000201542 -0.004619385 -0.009069659 0.002877832 -0.000192359 0.006464249 -0.006444567 0.006342217 -0.000503557 -0.001277077 -0.006922104 0.001944732 0.001439316 -0.001816635 0.002016953 0.005472194 -0.001173021 0.003534070 -0.001165517 0.002578061 0.004701524 -0.000993830 -0.001164711 0.005214832 -0.000170978 -0.006950957 0.002849097 -0.000792197 -0.000582808 0.002283866 0.005531040 -0.001967232 0.000483479 -0.000550608 0.001293557 -0.000598648 -0.000194839 0.001951494 0.006225443 -0.005914247 0.018739097 0.006034813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -751.239195865893 -751.239229266569 -0.000033400676 -751.239229258217 0.000000008353 -751.239228856421 0.000000401796 -751.239229779656 -0.000000923235 -751.239229803056 -0.000000023399 -751.239229865015 -0.000000061959 -751.239229866614 -0.000000001599 -751.239229866674 -0.000000000060 -751.239229866663 0.000000000011 -751.239229866660 0.000000000003 -751.239229867 11 7.473062440187e+02 -4.355828598343e+03 1.553049063059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 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|39 H 1S|2S 1.13235 0.85945 0.94340 0.92575 1.10318 1.03229 1.30140 0.32785 0.32992 0.51380 1.15935 0.83110 0.82884 0.75285 0.91231 1.14279 0.98752 0.13198 0.37770 0.23680 1.17435 0.81380 0.72453 0.57831 0.87771 0.86173 0.85065 -0.00199 -0.04457 0.03915 1.17434 0.81414 0.72475 0.65171 0.87110 0.86814 0.90266 0.16553 0.10539 0.20661 1.17434 0.81413 0.72481 0.65092 0.90234 0.86507 0.87384 0.22284 0.10603 0.15219 1.17432 0.81426 0.72474 0.62075 0.91913 0.87169 0.85695 0.22017 0.13322 0.11105 1.17432 0.81426 0.72480 0.62039 0.91025 0.87878 0.85836 0.20969 0.14475 0.11111 1.17438 0.81369 0.75254 0.44354 0.90850 0.90925 0.77217 -0.16654 -0.11260 0.18034 1.17442 0.81386 0.74719 0.59704 0.87827 0.95187 0.75585 0.10568 0.25425 0.22830 1.17438 0.81378 0.75243 0.40841 0.90200 0.90454 0.78828 -0.14741 -0.08847 0.20779 1.17437 0.81369 0.75190 0.50089 0.90568 0.91805 0.77951 -0.11562 -0.05434 0.20458 1.17440 0.81399 0.73606 0.61382 0.90323 0.76818 0.88842 0.11399 0.03766 0.13110 1.17436 0.81400 0.74869 0.56004 0.93056 0.91627 0.77594 0.22485 0.05604 0.25043 1.17435 0.81400 0.74792 0.55529 0.92439 0.91436 0.78164 0.20051 0.04861 0.26011 1.17436 0.81418 0.73258 0.63789 0.78536 0.93581 0.90070 0.04380 0.29678 0.12155 1.17441 0.81415 0.75355 0.52484 0.90918 0.92148 0.77149 0.05052 0.08646 0.24518 1.17442 0.81414 0.75382 0.52963 0.90412 0.93017 0.76801 0.00184 0.13422 0.23710 1.17429 0.81445 0.73396 0.68231 0.89092 0.93244 0.85039 0.18018 0.21366 0.14342 0.51420 0.23956 0.51584 0.27299 0.51565 0.27298 0.51464 0.24477 0.51643 0.25069 0.51560 0.27682 0.51556 0.27710 0.51663 0.25297 0.51243 0.19302 0.51462 0.28971 0.51670 0.24365 0.51730 0.25260 0.51225 0.24845 0.51418 0.26322 0.51640 0.26234 0.51657 0.26265 0.46502 0.17356 0.50372 0.22171 0.51254 0.26014 0.51256 0.25199 0.51143 0.28332 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O 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 H -0.469384 -0.361237 0.126337 -0.484372 -0.486521 -0.446259 -0.446711 0.324728 -0.506708 0.284270 0.121299 -0.180841 -0.451181 -0.421192 -0.443002 -0.251252 -0.247464 -0.616020 0.246246 0.211170 0.211369 0.240591 0.232883 0.207587 0.207334 0.230396 0.294550 0.195664 0.239653 0.230098 0.239301 0.222595 0.221268 0.220780 0.361422 0.274576 0.227326 0.235453 0.205245 0.00000 -7.47898790e-01 4.26818413e-01 -7.20063544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9010 1.0849 -1.8302 2.8531 -83.8975 -107.2799 -113.0251 -4.9497 1.9302 4.0573 17.5033 -5.8791 -11.6242 -4.9497 1.9302 4.0573 -74.0327 27.6737 12.8434 8.4256 8.5162 -7.2510 -1.1011 -3.4359 -3.1011 -15.8771 -3885.1207 -2168.7386 -543.5825 18.9850 -34.0898 2.0026 8.9044 -13.4425 32.9329 -1107.3230 -832.0046 -508.7394 28.1878 -11.0936 -17.9424 0 -751.2392299 2.31E-9 3.599E-5 13.013277,-4.3709493,-8.6423278,-3.6799483,1.4350592,3.0165132 C01 [X(C16H21N1O1)] -0.7478988 0.4268184 -0.7200635 @ -0.000153673 -0.000061979 0.000007138 0.000000408 -0.000034616 -0.000021532 0.000029717 0.000065943 0.000058329 -0.000035165 -0.000043640 -0.000037566 -0.000027575 -0.000055425 -0.000005685 -0.000004530 0.000023495 -0.000028332 0.000029305 0.000055094 0.000031728 0.000034824 -0.000059490 -0.000011964 -0.000043594 -0.000006267 -0.000020667 0.000049727 -0.000006560 -0.000021915 -0.000029243 0.000037762 -0.000003566 -0.000119586 0.000130886 -0.000078292 -0.000002199 -0.000002820 -0.000002805 -0.000011703 -0.000022168 -0.000004072 0.000047754 -0.000052624 0.000104093 -0.000016505 0.000007774 -0.000000978 0.000016340 0.000019825 -0.000005562 0.000042570 0.000025241 0.000022799 0.000018189 0.000008302 -0.000004390 0.000024639 0.000015075 -0.000003657 0.000017434 0.000032454 -0.000014611 0.000016065 0.000001809 -0.000000043 0.000002130 -0.000013504 -0.000003364 0.000004264 -0.000000356 0.000024914 -0.000025561 -0.000004330 -0.000014034 -0.000016488 -0.000035010 -0.000003610 0.000001607 -0.000006980 -0.000001774 0.000029020 -0.000035607 0.000009986 0.000006184 0.000001949 -0.000006316 -0.000004036 -0.000004620 0.000005034 -0.000004022 -0.000003223 -0.000007175 0.000008662 0.000022238 -0.000021123 0.000002707 0.000007547 -0.000005324 0.000003418 0.000005411 -0.000003374 0.000125341 -0.000010784 0.000030710 -0.000001973 0.000012245 0.000032572 -0.000006853 -0.000006842 0.000003559 -0.000007554 -0.000013967 0.000000792 -0.000000043 0.000007762 0.000000079 222.1772999999999 AuxInfo=1/0/N:18,17,16,6,7,14,13,4,5,9,15,11,10,8,12,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,12.3,13.3,14.3/rA:39ONCCCCCC3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s3;s9;s8s10;s1s10;s8;s11;s2s12;s13;s14s16;s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s13;s14;s15;s15;s16;s17;s1;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000192124 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:18,17,16,6,7,14,13,4,5,9,15,11,10,8,12,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,12.3,13.3,14.3/rA:39ONCCCCCC3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s3;s9;s8s10;s1s10;s8;s11;s2s12;s13;s14s16;s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s13;s14;s15;s15;s16;s17;s1;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29338.inp" -scrdir="/scratch/" chk=000192124-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 000192124 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 16 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 1 15.9949146 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 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000043 0.118225 0.027655 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.883081e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1304.2340760476 222 516 222 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:18,17,16,6,7,14,13,4,5,9,15,11,10,8,12,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,12.3,13.3,14.3/rA:39ONCCCCCC3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s3;s9;s8s10;s1s10;s8;s11;s2s12;s13;s14s16;s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s13;s14;s15;s15;s16;s17;s1;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.697899 0.000000 4.358883 6.059895 0.000000 5.172726 7.259940 1.566644 0.000000 5.297243 6.784625 1.566554 2.414875 0.000000 5.596899 7.818129 2.475509 1.555616 2.491043 0.000000 5.669050 7.532932 2.474904 2.491838 1.555437 1.568455 0.000000 4.748758 5.959668 1.526127 2.606057 2.608971 3.871660 3.872803 0.000000 2.849924 4.741423 1.528663 2.571621 2.572732 3.162048 3.160460 2.371389 0.000000 2.432937 3.809130 2.398756 3.560062 3.559813 4.446207 4.444082 2.355981 1.369980 0.000000 3.842261 4.727036 2.414582 3.595073 3.601457 4.808371 4.810436 1.429094 2.322626 1.481983 0.000000 1.461087 2.462050 3.863883 4.923041 4.917330 5.675159 5.669449 3.804805 2.569653 1.506379 2.644361 0.000000 6.108539 7.114509 2.655343 3.328090 3.335500 4.635815 4.640095 1.403728 3.759078 3.690580 2.459568 5.063194 0.000000 4.671277 4.936253 3.756727 4.835859 4.852225 6.150386 6.157920 2.467729 3.707441 2.639823 1.413488 3.275867 2.858750 0.000000 2.437301 1.485566 4.740904 6.047789 5.464632 6.709550 6.373849 4.537698 3.573462 2.550367 3.340792 1.561443 5.668023 3.654058 0.000000 6.657051 7.249001 3.906876 4.635278 4.650503 6.013595 6.021837 2.434387 4.734747 4.279517 2.819758 5.412667 1.420254 2.461507 5.849996 0.000000 6.050773 6.287346 4.329336 5.249319 5.269205 6.650002 6.660097 2.820655 4.712096 3.873137 2.435927 4.679077 2.461982 1.416780 4.991171 1.416006 0.000000 3.916537 1.479450 7.049334 8.347719 7.522581 8.768789 8.266766 6.990257 5.785272 4.980451 5.839776 3.798185 8.097638 6.014775 2.510735 8.218736 7.278631 0.000000 4.896150 7.146993 2.229621 1.103579 3.406882 2.233059 3.425198 2.997435 2.740291 3.533501 3.672920 4.728562 3.778800 4.828711 6.047306 4.905249 5.338947 8.358951 0.000000 6.153321 8.092498 2.187224 1.107138 2.773911 2.202287 3.010104 2.750532 3.489532 4.306176 3.979149 5.740674 2.972122 5.039594 6.802284 4.282352 5.149686 9.175139 1.784636 0.000000 6.270245 7.622488 2.187028 2.772518 1.107279 3.006431 2.202626 2.754178 3.490692 4.306659 3.986442 5.736067 2.981859 5.058104 6.232200 4.301452 5.173227 8.347537 3.834007 2.677079 0.000000 5.131284 6.262331 2.231047 3.408410 1.103998 3.427065 2.233585 3.001862 2.745276 3.535324 3.684736 4.720553 3.788949 4.857876 4.962847 4.929205 5.372737 6.824370 4.304035 3.835598 1.783823 0.000000 5.145283 7.559469 3.014830 2.199409 3.238869 1.104872 2.210703 4.458660 3.179746 4.482538 5.138487 5.493648 5.410972 6.512241 6.613224 6.727781 7.192167 8.529013 2.425735 3.066892 3.957878 3.997343 0.000000 6.659158 8.916597 3.396779 2.210917 3.266878 1.104716 2.232702 4.650689 4.239233 5.485093 5.716275 6.740340 5.179353 6.999181 7.798841 6.565978 7.352174 9.873174 2.795926 2.405462 3.491119 4.258480 1.775506 0.000000 6.751588 8.532728 3.398385 3.271236 2.211447 2.233145 1.104832 4.655194 4.238254 5.483715 5.721312 6.733627 5.189087 7.012016 7.355935 6.581399 7.369524 9.186336 4.260686 3.500294 2.408310 2.793832 2.959227 2.400726 0.000000 5.257391 7.110340 3.010505 3.235963 2.199210 2.210396 1.104936 4.456504 3.172915 4.474806 5.137090 5.480224 5.413457 6.518593 6.093648 6.735510 7.202241 7.741611 3.989861 3.958537 3.068485 2.428032 2.337155 2.961408 1.775629 0.000000 2.601658 4.810386 2.324854 2.986704 3.004505 3.084132 3.092453 3.430894 1.091417 2.179019 3.374411 2.896468 4.794936 4.723678 3.885844 5.819761 5.788299 5.780172 3.085309 4.039335 4.053958 3.119886 2.765900 4.175566 4.184610 2.775423 0.000000 2.117525 2.781910 4.469346 5.372384 5.706608 6.308797 6.494318 4.157547 3.334206 2.148178 2.864018 1.117841 5.275067 3.114233 2.184464 5.407524 4.498933 4.233965 4.999261 6.105308 6.433631 5.622731 6.128290 7.320766 7.565898 6.406036 3.751221 0.000000 6.907282 8.070106 2.957679 3.280322 3.284160 4.434736 4.438219 2.181712 4.325009 4.536371 3.460341 5.980955 1.096914 3.955606 6.614432 2.184897 3.453158 9.017028 3.900589 2.619878 2.625244 3.904349 5.357630 4.771253 4.780512 5.359739 5.263695 6.259272 0.000000 4.507428 4.329560 4.606632 5.700197 5.721667 6.965446 6.975646 3.469176 4.244495 2.969309 2.193137 3.069968 3.955213 1.096537 3.252848 3.452099 2.181776 5.420557 5.581478 6.009529 6.033281 5.620860 7.203013 7.868100 7.884276 7.213249 5.147503 2.669767 5.052022 0.000000 2.737741 2.103067 4.514295 5.906346 4.936112 6.369282 5.805674 4.523589 3.400437 2.723783 3.580755 2.177093 5.678066 4.131309 1.105378 6.032649 5.372896 2.611841 6.081651 6.678499 5.740180 4.273552 6.307694 7.462652 6.722718 5.432472 3.603675 3.086559 6.519226 3.962741 0.000000 3.412330 2.188740 4.963818 6.340106 5.696294 7.172142 6.810155 4.421765 4.060065 2.875414 3.150357 2.218562 5.343887 3.061600 1.111916 5.281415 4.288034 2.991714 6.380661 6.949730 6.302530 5.188461 7.220711 8.228414 7.744689 6.673345 4.603142 2.500348 6.349187 2.534479 1.792655 0.000000 7.751894 8.278129 4.824402 5.401929 5.418270 6.754865 6.764401 3.428492 5.776038 5.373721 3.915677 6.499298 2.183774 3.449806 6.887932 1.095960 2.177667 9.207540 5.703369 4.866743 4.887583 5.728773 7.549015 7.182241 7.200143 7.558832 6.851830 6.455746 2.513036 4.349911 7.058941 6.254706 0.000000 6.819890 6.751105 5.424363 6.316240 6.340626 7.736870 7.749713 3.916785 5.744286 4.800027 3.431907 5.402647 3.450533 2.180143 5.570621 2.176360 1.096219 7.687540 6.353562 6.174243 6.203033 6.395536 8.270728 8.420273 8.441776 8.284765 6.805742 5.079326 4.351284 2.508893 6.047588 4.728898 2.498561 0.000000 1.008893 2.007613 5.249563 6.149460 6.079642 6.522982 6.477232 5.563222 3.743319 3.213071 4.547986 1.950407 6.896880 5.208722 2.305249 7.345374 6.618378 3.124621 5.903106 7.123564 7.057478 5.776172 6.052385 7.594821 7.534142 5.974468 3.469026 2.484798 7.737539 4.872940 2.648291 3.354562 8.435666 7.298262 0.000000 3.150097 1.029836 6.582173 7.713818 7.463439 8.406382 8.255556 6.326018 5.297856 4.218547 4.987903 2.791998 7.410111 4.970533 2.095231 7.392080 6.298132 2.092855 7.487662 8.507001 8.256711 7.023312 8.142931 9.487984 9.283435 7.905059 5.448512 2.687240 8.421426 4.188781 2.974342 2.464635 8.392449 6.634901 2.502171 0.000000 4.453002 2.121485 7.985780 9.211295 8.506268 9.596775 9.161341 7.967720 6.648140 5.857134 6.780555 4.550000 9.101697 6.925066 3.446298 9.204780 8.211930 1.104177 9.144298 10.079871 9.368732 7.835914 9.265831 10.699413 10.097981 8.579713 6.547912 4.853098 10.034696 6.250293 3.646728 3.949110 10.198501 8.574678 3.525409 2.395974 0.000000 3.928570 2.117651 6.819927 8.123882 7.095075 8.366297 7.731788 6.952793 5.569239 4.998251 5.963680 4.001815 8.106152 6.348857 2.780145 8.388132 7.600551 1.104412 8.236892 8.982963 7.959171 6.323091 8.115020 9.461412 8.595214 7.111541 5.438524 4.679133 8.940584 5.921980 2.433773 3.423592 9.388155 8.120939 3.200751 2.985807 1.784369 0.000000 4.740948 2.184638 7.389334 8.783237 7.804438 9.294871 8.706575 7.144692 6.272322 5.369528 5.983285 4.323750 8.115608 5.957674 2.843437 8.089509 7.099068 1.114020 8.861411 9.520684 8.524183 7.044257 9.170676 10.391865 9.580646 8.261205 6.420795 4.689095 9.052861 5.321281 2.934941 2.914667 9.009942 7.393398 4.057870 2.576419 1.797349 1.792661 0.000000 C16H21NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:18,17,16,6,7,14,13,4,5,9,15,11,10,8,12,3,2,1/E:(4,5)(8,9)/CRV:2.3,3.3,6.3,7.3,10.3,12.3,13.3,14.3/rA:39ONCCCCCC3C3C3C3CC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s3;s9;s8s10;s1s10;s8;s11;s2s12;s13;s14s16;s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s13;s14;s15;s15;s16;s17;s1;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5390655 0.2855115 0.2085017 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= 11325 NPrTT= 57057 LenC2= 10272 LenP2D= 33275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.12D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -750.923079829948 -751.009478102656 -0.086398272708 -751.207937465682 -0.198459363026 -751.222156143330 -0.014218677647 -751.237306419958 -0.015150276628 -751.239224935493 -0.001918515535 -751.239265122212 -0.000040186719 -751.239273909156 -0.000008786944 -751.239249973249 0.000023935907 -751.239249708869 0.000000264380 -751.239250391048 -0.000000682178 -751.239250511799 -0.000000120752 -751.239250523540 -0.000000011741 -751.239250525189 -0.000000001649 -751.239250525336 -0.000000000147 -751.239250525326 0.000000000010 -751.239250525379 -0.000000000053 -751.239250525 17 7.473061446864e+02 -4.355828420393e+03 1.553048949134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 402653184 MDV= 96115788 LenX= 96115788 LenY= 96066063 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923956. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 4.23D+02 1.24D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 9.44D+01 2.16D+00. 117 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.17D-01 5.46D-02. 117 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.48D-04 8.65D-04. 63 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 3.12D-08 1.59D-05. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.68D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.38D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 537 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.778 6.853 211.575 -7.418 1.589 120.919 345.539 17.696 404.706 -30.229 6.677 200.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3211.400S 2017-10-19T10:35:18.000+02:00 -18.73148 -14.00396 -9.94641 -9.92783 -9.92447 -9.90850 -9.90214 -9.89886 -9.89852 -9.89765 -9.89756 -9.89736 -9.89704 -9.88901 -9.88750 -9.88548 -9.88469 -9.88350 -0.91008 -0.82978 -0.79605 -0.75018 -0.72374 -0.68297 -0.66581 -0.63778 -0.63220 -0.62786 -0.59988 -0.56279 -0.53728 -0.53186 -0.49928 -0.49284 -0.47952 -0.45105 -0.43630 -0.42738 -0.41656 -0.41396 -0.40841 -0.40353 -0.39189 -0.38443 -0.36923 -0.36501 -0.36039 -0.35270 -0.34068 -0.33608 -0.33072 -0.32462 -0.31616 -0.29456 -0.29214 -0.28914 -0.28850 -0.27370 -0.27210 -0.26986 -0.26143 -0.24454 -0.21180 -0.20203 -0.19357 -0.17897 -0.04846 -0.02942 0.01889 0.04677 0.08035 0.08517 0.09261 0.09654 0.10282 0.10736 0.11415 0.11439 0.11820 0.12297 0.12925 0.13286 0.14133 0.14561 0.14809 0.15301 0.15786 0.15975 0.16931 0.17440 0.17646 0.18171 0.19510 0.20077 0.20239 0.20774 0.21272 0.21523 0.22227 0.23024 0.23781 0.24818 0.25014 0.26124 0.26372 0.27026 0.27320 0.27732 0.28076 0.28837 0.29314 0.29648 0.30384 0.30957 0.31989 0.32875 0.34052 0.34596 0.34628 0.35161 0.36098 0.36850 0.37676 0.38669 0.38900 0.39289 0.40213 0.40849 0.41147 0.41913 0.42238 0.42677 0.43220 0.44363 0.44606 0.45602 0.46692 0.47146 0.48218 0.50238 0.50857 0.52499 0.53416 0.54782 0.55351 0.55839 0.57264 0.59514 0.61547 0.62479 0.63236 0.63818 0.65046 0.66739 0.67286 0.68568 0.70131 0.72685 0.76386 0.76759 0.79117 0.80342 0.81361 0.85342 0.85470 0.86663 0.91547 0.93730 0.94811 0.95665 0.96554 0.97102 0.97934 0.98437 1.00212 1.01651 1.02099 1.02294 1.03973 1.04343 1.06025 1.06924 1.08440 1.09670 1.13007 1.13722 1.14913 1.16016 1.18189 1.18809 1.20320 1.20644 1.22971 1.23966 1.27334 1.27464 1.31388 1.33127 1.35800 1.46345 1.48657 1.48847 1.49626 1.76919 22.34071 22.49898 22.52118 22.55332 22.58881 22.59898 22.62152 22.62314 22.64206 22.66092 22.69565 22.70257 22.71619 22.74411 22.80298 22.81965 31.47342 41.56014 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O 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 H -0.469388 -0.361235 0.126355 -0.484372 -0.486537 -0.446256 -0.446720 0.324616 -0.506537 0.284125 0.121301 -0.180782 -0.451132 -0.421221 -0.443044 -0.251260 -0.247456 -0.616027 0.246254 0.211169 0.211366 0.240603 0.232882 0.207592 0.207337 0.230401 0.294529 0.195661 0.239659 0.230109 0.239311 0.222600 0.221275 0.220781 0.361423 0.274581 0.227332 0.235458 0.205245 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 O N C C C C C C C C C C C C C C C C -0.107965 -0.086653 0.126355 -0.026949 -0.034568 -0.005781 -0.008981 0.324616 -0.212008 0.284125 0.121301 0.014879 -0.211473 -0.191112 0.018867 -0.029984 -0.026675 0.052008 0.00000 7.46012773e-01 4.60427501e-01 7.01133830e-01 2.08778484e+02 6.85267140e+00 2.11574657e+02 -7.41758358e+00 1.58864687e+00 1.20919395e+02 -13.6330 -6.8316 -0.0003 -0.0002 0.0006 7.0831 24.5218 51.5575 66.9096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1177 51.3523 66.8519 73.1995 83.6678 95.9194 114.7312 125.8216 148.1741 172.8571 223.7917 242.2089 266.9008 274.1269 318.7166 343.1441 356.8993 413.5293 426.5851 500.2831 536.6555 549.0773 575.2956 606.7480 630.3175 638.9034 641.8636 667.2120 732.1710 752.7495 769.4040 773.3167 793.1411 809.9665 813.3456 860.0088 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