Gaussian 09 GINC-KIMIK2023 CBGUSER 000058811 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:8,9,16,13,14,19,21,11,12,18,20,15,6,7,17,10,5,4,3,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.2,19.1/rA:40OOO1N2CCC3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s2s3s5;s7;s7;s11;s12;s2;s13s14;s4s15;s17;s18;s4;s19s20;s6;s8;s8;s8;s9;s9;s9;s11;s12;s1;s13;s14;s15;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25839.inp" -scrdir="/scratch/" chk=000058811.chk nprocshared=4 mem=7GB #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 000058811 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 16 16 16 14 12 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 15.9949146 15.9949146 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 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 0 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 21 5 31 10 15 10 17 20 6 7 10 8 9 22 11 12 23 24 25 26 27 28 13 29 14 30 16 32 16 33 17 34 35 36 18 19 37 21 38 21 39 40 1.4339 0.9714 1.3664 1.4309 1.2255 1.3483 1.3518 1.5664 1.5346 1.5352 1.5395 1.5376 1.0964 1.3739 1.3739 1.096 1.0942 1.0944 1.0953 1.0958 1.0932 1.3949 1.0831 1.3949 1.0849 1.3948 1.0862 1.3949 1.0862 1.5005 1.0969 1.0967 1.086 1.3818 1.3904 1.0845 1.3905 1.0858 1.3856 1.085 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 17 1 1 1 6 6 7 5 5 5 8 8 9 5 5 11 6 6 6 23 23 24 6 6 6 26 26 27 2 2 3 7 7 13 7 7 14 11 11 16 12 12 16 2 2 2 17 17 34 13 13 14 4 4 15 17 17 19 18 18 21 4 4 21 19 19 20 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 31 15 20 6 7 10 7 10 10 8 9 22 9 22 22 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 3 5 5 13 29 29 14 30 30 16 32 32 16 33 33 17 34 35 34 35 35 14 36 36 15 18 18 19 37 37 21 38 38 21 39 39 20 40 40 108.7576 115.6623 116.0783 107.7261 107.9436 105.7936 115.3207 111.402 108.1816 113.1258 112.1301 109.9027 107.8122 105.4377 108.1021 118.4339 118.4538 123.1123 110.2797 111.5088 112.0609 107.0512 107.3133 108.408 111.479 110.4709 112.1162 107.5718 107.9779 107.0069 125.2981 110.5139 124.1871 118.4429 123.6216 117.9225 118.4382 123.2341 118.3191 119.9999 120.019 119.9804 120.0032 120.0246 119.9717 109.0534 109.3013 110.0241 109.4484 110.6072 108.3866 120.0035 119.9951 120.0012 116.337 124.6275 119.0355 117.6172 122.0238 120.3588 119.7351 120.1392 120.1256 124.0308 115.183 120.7862 117.9111 121.0077 121.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 15 15 10 10 10 20 20 17 17 1 1 1 7 7 7 10 10 10 1 1 6 6 10 10 1 1 6 6 7 7 5 5 5 9 9 9 22 22 22 5 5 5 8 8 8 22 22 22 5 5 12 12 5 5 11 11 7 7 29 29 7 7 30 30 11 11 32 32 12 12 33 33 2 2 34 34 35 35 4 4 15 15 17 17 37 37 18 18 38 38 4 4 39 39 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 10 10 15 15 15 17 17 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 6 7 10 3 5 17 34 35 15 18 21 39 8 9 22 8 9 22 8 9 22 11 12 11 12 11 12 2 3 2 3 2 3 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 29 13 29 14 30 14 30 16 32 16 32 16 33 16 33 14 36 14 36 13 36 13 36 4 18 4 18 4 18 19 37 19 37 21 38 21 38 20 40 20 40 19 40 19 40 63.8236 -171.0439 -55.421 0.0032 179.6689 179.996 60.3796 -58.525 -179.9975 -0.0102 -0.0106 -179.9904 -61.3306 60.8611 -178.8763 178.0689 -59.7394 60.5232 54.2754 176.4672 -63.2703 -155.9531 24.0234 -35.4712 144.5053 90.0005 -90.023 -175.1353 4.5349 68.0757 -112.2541 -59.6748 119.9955 -175.8637 -57.0724 64.6593 59.5625 178.3538 -59.9145 -55.7338 63.0575 -175.2108 -61.4607 178.9888 59.7333 63.7088 -55.8418 -175.0973 177.2358 57.6853 -61.5703 179.9911 -1.3527 0.0158 178.6719 -179.9857 1.0998 -0.0103 -178.9249 -0.0188 179.6712 -178.7523 0.9377 0.0079 -179.7337 178.9766 -0.7651 0.017 179.866 -179.6731 0.1759 -0.0115 -179.8605 179.7303 -0.1187 -90.0086 90.0034 29.5167 -150.4713 148.8675 -31.1205 0.0204 179.8281 -179.9926 -0.185 -0.0101 179.9317 -179.8211 0.1207 -0.0084 179.9883 -179.9502 0.0465 0.0197 -179.977 179.9984 0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 12074 LenP2D= 38350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.89D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00217 0.00253 0.00281 0.00479 0.00619 0.00731 0.01391 0.01718 0.01826 0.02103 0.02156 0.02161 0.02163 0.02180 0.02214 0.02225 0.02232 0.02250 0.02268 0.02330 0.02374 0.02413 0.02482 0.02727 0.03606 0.04060 0.04615 0.04692 0.05087 0.05338 0.05420 0.05548 0.05670 0.06193 0.06695 0.07122 0.08203 0.08647 0.11157 0.13735 0.14522 0.15218 0.15824 0.15937 0.15962 0.15997 0.16000 0.16003 0.16011 0.16021 0.16027 0.16046 0.16060 0.16149 0.16194 0.16379 0.16643 0.17871 0.18386 0.19721 0.21723 0.22025 0.22040 0.22130 0.22596 0.23903 0.24448 0.24594 0.25039 0.26967 0.27717 0.28509 0.28934 0.29106 0.29737 0.31365 0.32274 0.33910 0.34085 0.34109 0.34178 0.34237 0.34265 0.34363 0.34450 0.34585 0.34755 0.35257 0.35269 0.35285 0.35350 0.35375 0.35502 0.35519 0.35558 0.36037 0.37228 0.41204 0.42620 0.43317 0.44012 0.45114 0.45778 0.46488 0.46640 0.48492 0.49648 0.50012 0.51397 0.52719 0.53308 0.54522 0.91372 RFO step: Lambda=-8.46840072D-08. 1 2 0.00106817 0.00000079 0.00000046 0.00000005 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 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 2.76419 1.88636 2.61143 2.81280 2.37353 2.58524 2.57462 2.97237 2.92631 2.93005 2.91915 2.91896 2.09271 2.68249 2.67466 2.08787 2.09072 2.08658 2.08609 2.08883 2.08633 2.66937 2.06907 2.67113 2.06616 2.67357 2.07112 2.67080 2.07109 2.87388 2.08127 2.08640 2.07091 2.67051 2.67197 2.06619 2.66983 2.06937 2.67286 2.07129 2.06804 1.87486 2.04380 2.05665 1.89015 1.91855 1.85656 1.95528 1.93203 1.90861 1.94004 1.92083 1.86241 1.93490 1.89880 1.90503 2.11911 2.08581 2.07804 1.91999 1.96008 1.92505 1.87597 1.88805 1.89263 1.92164 1.91858 1.95217 1.89338 1.88900 1.88770 2.16312 1.98076 2.13922 2.10121 2.09605 2.08587 2.10275 2.06535 2.11493 2.10024 2.08704 2.09590 2.10026 2.08775 2.09516 1.96114 1.82809 1.91045 1.92849 1.91690 1.91689 2.08386 2.09879 2.10053 1.97405 2.14817 2.16095 2.06475 2.10639 2.11202 2.08192 2.09516 2.10610 2.14957 2.02223 2.11138 2.06526 2.11903 2.09890 2.17348 -1.96839 0.09616 -0.01641 3.13922 -1.61406 2.57502 0.52060 -3.13684 0.00750 0.00044 3.14122 -1.09844 1.05206 3.11691 3.06593 -1.06676 0.99809 0.93054 3.08104 -1.13730 -3.06550 0.05263 -0.96311 2.15502 1.18556 -1.97949 3.02711 -0.10067 0.97741 -2.15037 -1.18500 1.97041 3.13064 -1.06393 1.04932 0.98823 3.07684 -1.09310 -1.10675 0.98186 3.09511 -1.04576 -3.13066 1.05524 1.10774 -0.97716 -3.07444 -3.08418 1.11411 -0.98318 3.12056 -0.03171 0.00232 3.13324 -3.12292 -0.00032 -0.00423 3.11837 0.00100 -3.13909 -3.12998 0.01312 0.00282 3.13809 -3.11923 0.01604 -0.00243 -3.13981 3.13765 0.00027 0.00053 3.13790 -3.13470 0.00267 -3.10550 0.03332 -1.07068 2.06814 1.04669 -2.09767 -0.00974 3.12529 3.13490 -0.01326 0.00399 -3.13733 -3.13102 0.01084 0.00326 -3.13951 -3.13861 0.00181 -0.00573 3.13702 3.13671 -0.00372 -0.00004 -0.00001 0.00002 0.00006 -0.00004 -0.00008 0.00005 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00001 0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00003 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00006 0.00000 -0.00004 0.00016 -0.00002 0.00004 0.00004 0.00005 -0.00005 -0.00003 -0.00002 0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00010 -0.00001 -0.00009 0.00006 -0.00004 0.00001 -0.00001 0.00006 -0.00001 -0.00002 0.00006 0.00002 0.00001 -0.00006 -0.00006 0.00003 0.00003 0.00001 -0.00001 -0.00002 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-0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00151 0.00164 0.00149 0.00162 0.00160 0.00173 -0.00015 -0.00020 -0.00029 -0.00034 0.00003 0.00001 0.00008 0.00006 0.00007 -0.00001 0.00009 0.00001 -0.00005 0.00003 -0.00012 -0.00005 -0.00010 -0.00001 0.00006 0.00009 -0.00003 -0.00023 0.00009 -0.00019 0.00015 0.00016 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00007 0.00001 -0.00004 0.00000 0.00012 -0.00008 0.00001 0.00008 -0.00001 -0.00010 0.00000 0.00001 -0.00003 -0.00013 0.00000 -0.00004 -0.00002 -0.00005 0.00011 0.00016 -0.00016 0.00007 0.00009 -0.00012 -0.00009 -0.00004 0.00009 0.00009 -0.00008 0.00000 -0.00002 0.00007 0.00002 0.00004 0.00000 -0.00010 0.00000 0.00010 0.00004 -0.00013 -0.00003 0.00001 -0.00001 0.00005 -0.00004 0.00002 -0.00009 0.00008 -0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00006 -0.00004 -0.00006 -0.00012 0.00016 0.00011 0.00002 -0.00002 0.00000 -0.00006 0.00009 -0.00002 -0.00007 0.00000 0.00006 -0.00002 0.00006 -0.00004 -0.00004 -0.00005 0.00009 0.00005 -0.00003 -0.00001 0.00096 0.00105 0.00082 0.00021 0.00007 0.00173 0.00193 0.00185 0.00004 -0.00037 0.00004 -0.00016 0.00017 0.00017 0.00025 0.00016 0.00015 0.00024 0.00018 0.00017 0.00026 -0.00007 -0.00011 -0.00006 -0.00010 0.00010 0.00006 -0.00064 -0.00077 -0.00065 -0.00078 -0.00078 -0.00091 -0.00002 0.00006 -0.00001 -0.00012 -0.00004 -0.00011 -0.00015 -0.00007 -0.00014 -0.00040 -0.00031 -0.00041 -0.00031 -0.00022 -0.00032 -0.00037 -0.00027 -0.00037 0.00002 0.00007 0.00006 0.00012 0.00005 0.00003 0.00001 -0.00001 -0.00008 -0.00004 -0.00014 -0.00010 -0.00005 0.00000 -0.00003 0.00002 0.00004 0.00004 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00002 -0.00025 0.00016 -0.00042 -0.00001 -0.00025 0.00016 0.00046 0.00040 0.00002 -0.00004 -0.00022 -0.00012 -0.00016 -0.00006 -0.00008 0.00005 -0.00018 -0.00005 0.00018 0.00005 0.00038 0.00025 -0.00004 -0.00001 0.00003 0.00026 -0.00005 -0.00019 0.00013 -0.00014 0.00010 0.00013 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00014 -0.00010 0.00001 0.00010 0.00000 -0.00010 0.00000 0.00001 -0.00005 -0.00003 -0.00002 -0.00013 0.00004 -0.00009 0.00012 0.00014 -0.00010 0.00006 0.00007 -0.00006 -0.00008 -0.00003 0.00003 0.00003 -0.00006 0.00003 -0.00002 0.00006 -0.00001 0.00000 0.00005 -0.00009 0.00000 0.00009 0.00006 -0.00011 -0.00002 -0.00002 0.00006 0.00001 -0.00007 -0.00001 -0.00003 0.00004 -0.00002 0.00006 -0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00022 0.00004 -0.00015 -0.00016 0.00035 0.00012 0.00002 -0.00001 -0.00001 0.00009 0.00007 -0.00017 -0.00005 -0.00003 0.00008 -0.00001 0.00006 -0.00004 -0.00003 -0.00006 0.00008 0.00004 -0.00004 0.00000 0.00145 0.00154 0.00140 0.00041 0.00031 0.00105 0.00134 0.00124 0.00033 -0.00019 -0.00004 -0.00016 0.00022 0.00021 0.00025 0.00017 0.00017 0.00021 0.00012 0.00011 0.00015 -0.00031 -0.00035 -0.00036 -0.00041 -0.00017 -0.00022 -0.00118 -0.00128 -0.00105 -0.00115 -0.00123 -0.00133 0.00010 0.00014 0.00006 0.00002 0.00006 -0.00002 0.00006 0.00009 0.00001 -0.00046 -0.00038 -0.00045 -0.00038 -0.00030 -0.00037 -0.00045 -0.00037 -0.00044 0.00002 0.00005 0.00007 0.00009 0.00002 0.00004 -0.00003 -0.00001 -0.00006 -0.00004 -0.00009 -0.00007 -0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00126 0.00179 0.00107 0.00161 0.00135 0.00189 0.00031 0.00020 -0.00027 -0.00039 -0.00020 -0.00012 -0.00009 0.00000 -0.00001 0.00005 -0.00009 -0.00004 0.00014 0.00008 0.00026 0.00021 2.76416 1.88634 2.61145 2.81306 2.37348 2.58505 2.57475 2.97223 2.92641 2.93018 2.91915 2.91898 2.09268 2.68250 2.67464 2.08788 2.09072 2.08658 2.08611 2.08884 2.08632 2.66939 2.06905 2.67115 2.06615 2.67357 2.07112 2.67080 2.07109 2.87386 2.08128 2.08638 2.07091 2.67065 2.67187 2.06620 2.66993 2.06937 2.67276 2.07129 2.06805 1.87481 2.04377 2.05663 1.89002 1.91859 1.85648 1.95540 1.93218 1.90851 1.94010 1.92090 1.86236 1.93482 1.89877 1.90505 2.11913 2.08575 2.07806 1.91997 1.96014 1.92504 1.87597 1.88809 1.89254 1.92164 1.91867 1.95223 1.89327 1.88898 1.88767 2.16319 1.98077 2.13914 2.10120 2.09602 2.08592 2.10273 2.06540 2.11489 2.10022 2.08707 2.09589 2.10026 2.08776 2.09514 1.96093 1.82813 1.91030 1.92833 1.91726 1.91701 2.08387 2.09878 2.10052 1.97415 2.14825 2.16079 2.06470 2.10636 2.11210 2.08191 2.09522 2.10606 2.14954 2.02218 2.11146 2.06529 2.11899 2.09890 2.17493 -1.96684 0.09756 -0.01600 3.13953 -1.61301 2.57636 0.52184 -3.13651 0.00731 0.00040 3.14106 -1.09822 1.05227 3.11716 3.06610 -1.06659 0.99830 0.93066 3.08116 -1.13714 -3.06581 0.05228 -0.96347 2.15462 1.18539 -1.97971 3.02593 -0.10195 0.97636 -2.15152 -1.18622 1.96908 3.13075 -1.06379 1.04938 0.98825 3.07690 -1.09312 -1.10670 0.98195 3.09512 -1.04622 -3.13104 1.05480 1.10736 -0.97746 -3.07481 -3.08462 1.11374 -0.98361 3.12058 -0.03167 0.00239 3.13333 -3.12290 -0.00028 -0.00425 3.11836 0.00094 -3.13913 -3.13006 0.01305 0.00281 3.13810 -3.11927 0.01603 -0.00242 -3.13980 3.13764 0.00026 0.00056 3.13794 -3.13471 0.00267 -3.10424 0.03512 -1.06961 2.06975 1.04805 -2.09578 -0.00943 3.12549 3.13462 -0.01364 0.00379 -3.13745 -3.13111 0.01084 0.00324 -3.13946 -3.13871 0.00177 -0.00559 3.13710 3.13698 -0.00351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000014 0.005500 0.001068 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.488352e-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 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 21 5 31 10 15 10 17 20 6 7 10 8 9 22 11 12 23 24 25 26 27 28 13 29 14 30 16 32 16 33 17 34 35 36 18 19 37 21 38 21 39 40 1.4627 0.9982 1.3819 1.4885 1.256 1.3681 1.3624 1.5729 1.5485 1.5505 1.5447 1.5446 1.1074 1.4195 1.4154 1.1049 1.1064 1.1042 1.1039 1.1054 1.104 1.4126 1.0949 1.4135 1.0934 1.4148 1.096 1.4133 1.096 1.5208 1.1014 1.1041 1.0959 1.4132 1.4139 1.0934 1.4128 1.0951 1.4144 1.0961 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 5 10 17 1 1 1 6 6 7 5 5 5 8 8 9 5 5 11 6 6 6 23 23 24 6 6 6 26 26 27 2 2 3 7 7 13 7 7 14 11 11 16 12 12 16 2 2 2 17 17 34 13 13 14 4 4 15 17 17 19 18 18 21 4 4 21 19 19 20 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 31 15 20 6 7 10 7 10 10 8 9 22 9 22 22 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 3 5 5 13 29 29 14 30 30 16 32 32 16 33 33 17 34 35 34 35 35 14 36 36 15 18 18 19 37 37 21 38 38 21 39 39 20 40 40 107.4216 117.1014 117.8376 108.2974 109.9247 106.3732 112.0294 110.6973 109.3555 111.156 110.0556 106.7085 110.8615 108.7932 109.1499 121.4158 119.5081 119.0627 110.0073 112.3046 110.297 107.4851 108.177 108.4395 110.102 109.9264 111.8511 108.4825 108.2319 108.1572 123.9378 113.4891 122.568 120.3905 120.0948 119.5118 120.4789 118.3356 121.1764 120.3351 119.5786 120.0862 120.3362 119.6192 120.0436 112.3653 104.7416 109.4608 110.4945 109.8305 109.8295 119.3962 120.2518 120.3516 113.105 123.0813 123.8135 118.3017 120.6872 121.01 119.2852 120.0441 120.6707 123.1614 115.8655 120.9731 118.3305 121.4114 120.2581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 31 31 31 15 15 10 10 10 20 20 17 17 1 1 1 7 7 7 10 10 10 1 1 6 6 10 10 1 1 6 6 7 7 5 5 5 9 9 9 22 22 22 5 5 5 8 8 8 22 22 22 5 5 12 12 5 5 11 11 7 7 29 29 7 7 30 30 11 11 32 32 12 12 33 33 2 2 34 34 35 35 4 4 15 15 17 17 37 37 18 18 38 38 4 4 39 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 10 10 15 15 15 17 17 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 6 7 10 3 5 17 34 35 15 18 21 39 8 9 22 8 9 22 8 9 22 11 12 11 12 11 12 2 3 2 3 2 3 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 29 13 29 14 30 14 30 16 32 16 32 16 33 16 33 14 36 14 36 13 36 13 36 4 18 4 18 4 18 19 37 19 37 21 38 21 38 20 40 20 40 19 40 19 124.5312 -112.7803 5.5096 -0.9402 179.8638 -92.4786 147.538 29.828 -179.7277 0.4297 0.025 179.9786 -62.9359 60.2786 178.5857 175.6649 -61.1206 57.1865 53.3161 176.5306 -65.1623 -175.6402 3.0157 -55.1821 123.4738 67.9276 -113.4165 173.4404 -5.7681 56.0016 -123.2068 -67.8953 112.8962 179.3726 -60.9588 60.1215 56.6213 176.2899 -62.6298 -63.4123 56.2563 177.3366 -59.9177 -179.3736 60.4609 63.4689 -55.987 -176.1524 -176.7105 63.8336 -56.3318 178.7949 -1.817 0.1332 179.5212 -178.9299 -0.0182 -0.2422 178.6695 0.0572 -179.8566 -179.3344 0.7517 0.1618 179.7992 -178.7186 0.9188 -0.1394 -179.8978 179.774 0.0156 0.0306 179.7887 -179.6052 0.1529 -177.9319 1.9094 -61.3455 118.4957 59.9711 -120.1877 -0.558 179.0661 179.6163 -0.7597 0.2283 -179.756 -179.3945 0.6212 0.1866 -179.8805 -179.8292 0.1037 -0.3282 179.7381 179.7205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.185407 6.690550 3.664876 7.024871 5.094861 5.700250 7.104349 7.319207 7.828651 2.518641 1.783054 0.000000 2.644048 4.080936 3.640447 7.432012 2.817443 2.188330 4.276342 1.104171 2.814444 3.309362 5.161882 5.070092 6.498366 6.427042 5.107823 7.047726 6.385203 6.738979 8.106613 8.635633 8.980218 3.091878 1.789143 1.793331 0.000000 2.575805 4.976842 4.893759 8.625274 2.791214 2.185557 3.423069 2.818317 1.103913 4.207017 4.329795 3.793509 5.325681 4.901911 6.381332 5.575665 7.351284 7.213356 8.471961 9.648604 9.630425 3.092953 3.144565 3.848235 2.638905 0.000000 3.931019 5.053293 5.678775 8.760247 3.519808 2.184389 4.066154 2.755630 1.105360 4.743554 4.442629 4.822516 5.440049 5.756259 6.433089 6.031711 7.523859 7.510408 8.822812 9.852966 9.931301 2.536750 2.511515 3.769592 3.127576 1.792792 0.000000 3.333425 4.667684 5.276973 8.274335 2.822250 2.207777 2.718350 3.516204 1.104038 4.276127 3.121321 3.256001 3.912037 4.022315 6.152499 4.311199 6.940793 6.608910 7.795941 9.197443 9.036911 2.516522 3.769651 4.387749 3.842484 1.788893 1.789221 0.000000 4.208748 2.533531 4.300287 5.413563 2.801036 2.976123 2.184606 4.254679 3.749697 3.097500 1.094904 3.438967 2.172075 3.916801 3.741001 3.440332 4.120022 3.698786 4.840051 6.197865 6.005561 2.273852 4.785046 4.320035 5.037504 4.594924 4.353596 3.409106 0.000000 2.301150 4.752402 4.093659 7.499543 2.724426 3.915222 2.160489 4.993545 3.886037 3.747781 3.426054 1.093364 3.914787 2.189412 5.963647 3.449444 6.214703 5.521316 6.387777 8.114565 7.669985 4.539297 5.875412 5.464949 4.830792 3.611207 4.979342 3.587688 4.332280 0.000000 0.998217 3.640354 2.026622 6.410016 2.002598 3.136366 3.056369 3.343879 3.851361 2.265787 4.348397 3.308342 5.471707 4.688940 4.592275 5.617782 5.297117 5.246275 6.387999 7.324149 7.358682 3.996481 4.408848 3.497865 2.917079 3.496652 4.797209 4.302363 4.698998 2.791171 0.000000 5.906823 4.776633 6.258576 6.712858 4.761388 5.153393 3.446729 6.595242 5.413327 5.213957 2.173692 3.917679 1.095988 3.437386 5.733041 2.181160 5.532647 4.571586 5.122638 7.061035 6.403941 4.572791 7.085940 6.778098 7.270066 6.166309 6.022398 4.623401 2.492952 5.010672 6.447740 0.000000 4.758407 6.256186 6.126828 8.483081 4.735610 5.774197 3.444600 7.122363 5.540331 5.637219 3.917915 2.174957 3.437314 1.095975 7.386562 2.179370 7.228615 6.133356 6.589072 8.782977 7.970925 6.054801 7.894646 7.584300 7.155904 5.503929 6.523323 4.787387 5.012766 2.521279 5.236305 4.346993 0.000000 5.609763 2.064664 3.732401 2.715163 4.474925 4.648062 5.037200 4.674757 6.143554 3.257389 4.743743 6.304004 5.822421 7.150032 1.101361 6.949137 2.167636 3.293930 4.471176 4.005633 4.765058 4.111760 5.219290 3.804751 5.452414 6.791883 6.556376 6.465802 3.959421 6.794544 5.443578 5.988021 8.156708 0.000000 4.818819 2.128273 2.410444 2.696207 4.073285 4.634753 4.895467 4.456015 6.160294 2.560190 5.084777 5.951950 6.249194 6.972211 1.104074 7.107561 2.161247 3.297800 4.466268 3.985749 4.749789 4.518476 5.252778 3.526064 4.902706 6.535105 6.744362 6.601322 4.617420 6.182278 4.363363 6.685304 7.856838 1.804703 0.000000 6.127824 6.271225 6.990677 8.152519 5.489310 6.246516 3.941112 7.751982 6.152095 6.200332 3.445989 3.446404 2.182842 2.182588 7.300459 1.095876 6.951895 5.735611 6.017155 8.320893 7.396448 6.070864 8.380997 8.102581 8.128459 6.546517 6.951973 5.215982 4.344441 4.359340 6.666339 2.516317 2.515788 7.838681 8.066930 0.000000 4.677191 2.528223 3.484569 3.426432 3.651632 4.722883 3.128284 5.630278 5.813178 2.943154 2.792184 3.865666 3.314300 4.256392 2.836013 4.022609 2.183957 1.093381 2.188073 3.868577 3.438892 4.419521 6.491924 5.296543 6.148707 6.311301 6.653354 5.619782 2.834011 4.560811 4.618902 3.705624 5.142444 3.574490 3.594051 4.793180 0.000000 6.881270 4.949122 5.544455 3.927064 6.058326 7.222813 5.302391 8.140230 8.210811 5.332445 4.862723 5.584609 4.726426 5.463862 4.759867 5.044875 3.425517 2.179180 1.095064 3.430152 2.184854 6.902428 9.014401 7.755249 8.602410 8.659120 9.082028 7.875812 5.040547 6.251312 6.704221 4.819002 6.052043 5.398805 5.396973 5.363104 2.525547 0.000000 8.726437 5.776154 6.324621 2.088195 7.888618 8.728294 7.936516 8.959950 10.148523 6.498785 7.606943 8.695185 8.081249 9.110903 4.499716 8.827488 3.312110 3.871089 3.432798 1.096079 2.190356 8.331319 9.717193 8.103177 9.478818 10.639166 10.814220 10.233215 7.229936 9.165038 8.243688 8.098200 9.855703 4.694908 4.671468 9.382129 4.963505 4.356055 0.000000 8.672941 6.195438 6.714197 3.420624 7.862401 8.936054 7.444205 9.552649 10.146325 6.760322 7.024244 7.892714 7.084777 7.944158 5.383671 7.555906 3.868751 3.442593 2.192097 2.181318 1.094362 8.560346 10.399812 8.917138 10.038111 10.613223 10.945757 9.978114 6.937362 8.454938 8.300332 7.057594 8.534721 5.829188 5.811302 7.879350 4.363028 2.541781 2.529951 0.000000 0.4485055 0.2212399 0.1696007 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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 12094 LenP2D= 38577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.37D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 242 243 244 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -937.982313243930 -938.005577622834 -0.023264378904 -938.249090855984 -0.243513233150 -938.176225788890 0.072865067094 -938.372288522571 -0.196062733681 -938.383936307031 -0.011647784460 -938.384535243200 -0.000598936169 -938.384616155289 -0.000080912089 -938.384620904340 -0.000004749051 -938.384763091251 -0.000142186910 -938.384762858091 0.000000233159 -938.384763582531 -0.000000724439 -938.384763760319 -0.000000177789 -938.384763798440 -0.000000038121 -938.384763801324 -0.000000002884 -938.384763801568 -0.000000000244 -938.384763801582 -0.000000000015 -938.384763801580 0.000000000002 -938.384763802 18 9.351589256514e+02 -5.525838584423e+03 1.983708291861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29513952e+00 8.66849742e-01 6.26921855e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 7 6 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 0.023096872 0.013919719 -0.003942466 0.008636335 0.008316555 0.017597930 -0.003899479 -0.019671965 -0.031803667 -0.002197313 -0.008277136 0.005196006 0.001503530 -0.005587107 0.005771663 -0.000701092 -0.003719530 0.010114041 -0.000942181 -0.055042822 0.001545894 -0.005371673 0.002162761 -0.005314144 0.000820101 0.005134770 -0.000051386 0.008305094 0.012725163 0.027139147 -0.012231577 0.019629177 0.018441766 0.014115001 0.016327481 -0.020437101 -0.006466078 0.006277925 0.008959079 0.005566342 0.008192304 -0.007021919 -0.025955710 -0.009670038 -0.014215297 0.001813497 0.014255835 0.000853954 0.024804969 -0.016938873 -0.012081721 -0.003597227 0.017233431 -0.004078403 -0.005760523 0.021281115 -0.003840017 -0.003380889 -0.019566570 0.011614472 -0.009933021 0.008989929 0.004966343 -0.006043974 0.005708249 0.000610962 0.000417216 -0.001172396 0.004783455 -0.006197167 -0.003381756 -0.004784288 0.006737216 -0.003925613 -0.003078792 0.004160031 -0.001003373 -0.004479353 -0.002173264 -0.004131825 0.005047160 0.001615560 0.007291479 0.000434444 -0.002495982 -0.007013199 0.002155017 0.001421278 -0.008659025 -0.000252900 -0.001956559 -0.015098032 -0.008042063 -0.002996271 0.003377247 0.005047717 0.003687438 0.003488972 -0.004298445 -0.000523469 -0.005153396 -0.001470132 0.002496927 0.001696928 -0.005551770 0.000667440 0.007005379 0.000745198 0.004753633 0.001475657 -0.004433879 -0.001987874 0.006349754 -0.001096442 -0.004306553 -0.004313941 0.005354993 -0.005500605 0.001486769 0.003894945 0.055042822 0.010824463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -938.411036197142 -938.411069160560 -0.000032963419 -938.411067642378 0.000001518182 -938.411069587008 -0.000001944630 -938.411069633522 -0.000000046514 -938.411069657370 -0.000000023848 -938.411069659062 -0.000000001692 -938.411069659109 -0.000000000048 -938.411069659114 -0.000000000004 -938.411069659 9 9.337638196909e+02 -5.522860677309e+03 1.982883561767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -18.830038 -18.784972 -18.759916 -14.008134 -10.046899 -9.983463 -9.972351 -9.959840 -9.946365 -9.933126 -9.925055 -9.923004 -9.921513 -9.911363 -9.911036 -9.910273 -9.909132 -9.908849 -9.903770 -9.880796 -9.874065 -1.034206 -0.961218 -0.930910 -0.877517 -0.782415 -0.742140 -0.739527 -0.723328 -0.689620 -0.676953 -0.668969 -0.626447 -0.610969 -0.583355 -0.570624 -0.551145 -0.538769 -0.527905 -0.506046 -0.491306 -0.478329 -0.470201 -0.450423 -0.431240 -0.428108 -0.424921 -0.417401 -0.409769 -0.406229 -0.396058 -0.390908 -0.383789 -0.375047 -0.366875 -0.359227 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57.385742 57.383004 80.069251 105.848062 105.839620 105.842783 9.337638196909D+02 PT15715.200S 2017-05-28T08:14:26.000+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 39 40 O O O N C 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 -0.457122 -0.229196 -0.208461 0.005804 0.081477 -0.118088 0.410053 -0.752500 -0.716426 0.166174 -0.379313 -0.396663 -0.274185 -0.235722 -0.369702 -0.249290 0.156929 -0.322017 -0.184097 -0.382389 -0.175879 0.221720 0.231604 0.241488 0.203373 0.231521 0.207724 0.244879 0.246563 0.288072 0.353143 0.230037 0.231102 0.248393 0.225669 0.231104 0.254793 0.246764 0.250737 0.241930 0.00000 -9.98346 -9.97235 -9.95984 -9.94636 -9.93313 -9.92505 -9.92300 -9.92151 -9.91136 -9.91104 -9.91027 -9.90913 -9.90885 -9.90377 -9.88080 -9.87406 -1.03421 -0.96122 -0.93091 -0.87752 -0.78242 -0.74214 -0.73953 -0.72333 -0.68962 -0.67695 -0.66897 -0.62645 -0.61097 -0.58336 -0.57062 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188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13231 0.85944 0.93816 0.93683 1.14036 1.31581 0.99188 0.41736 0.50387 0.24945 1.13237 0.85930 0.94661 0.90525 1.00742 1.24634 1.17175 0.19755 0.45317 0.34239 1.13253 0.85914 0.97376 0.86808 1.26840 1.03662 1.07124 0.41801 0.36809 0.24362 1.15974 0.83034 0.88601 0.75395 0.94193 1.14474 0.84076 -0.07513 0.27692 0.26379 1.17446 0.81370 0.73360 0.63159 0.80559 0.90180 0.80479 0.00978 0.04540 0.00218 1.17437 0.81412 0.72767 0.56005 0.88193 0.85441 0.86466 0.06385 0.01631 0.10189 1.17440 0.81384 0.74988 0.45514 0.81996 0.87805 0.88195 0.13270 -0.15192 -0.10230 1.17424 0.81428 0.72263 0.71462 0.92064 0.86195 0.92802 0.22859 0.14039 0.23225 1.17423 0.81429 0.72300 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0.000000162 -0.000003803 0.000002228 -0.000011620 -0.000002482 -0.000003259 -0.000000203 0.000006141 266.18679999999983 AuxInfo=1/0/N:8,9,16,13,14,19,21,11,12,18,20,15,6,7,17,10,5,4,3,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.2,19.1/rA:40OOO1N2CCC3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s2s3s5;s7;s7;s11;s12;s2;s13s14;s4s15;s17;s18;s4;s19s20;s6;s8;s8;s8;s9;s9;s9;s11;s12;s1;s13;s14;s15;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000058811 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:8,9,16,13,14,19,21,11,12,18,20,15,6,7,17,10,5,4,3,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.2,19.1/rA:40OOO1N2CCC3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s2s3s5;s7;s7;s11;s12;s2;s13s14;s4s15;s17;s18;s4;s19s20;s6;s8;s8;s8;s9;s9;s9;s11;s12;s1;s13;s14;s15;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27531.inp" -scrdir="/scratch/" chk=000058811-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000058811 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 16 16 16 14 12 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 15.9949146 15.9949146 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 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 0 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000184 0.000062 0.091848 0.027352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.284401e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1667.8022343621 248 580 248 76 76 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:8,9,16,13,14,19,21,11,12,18,20,15,6,7,17,10,5,4,3,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.2,19.1/rA:40OOO1N2CCC3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s2s3s5;s7;s7;s11;s12;s2;s13s14;s4s15;s17;s18;s4;s19s20;s6;s8;s8;s8;s9;s9;s9;s11;s12;s1;s13;s14;s15;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.664482 0.000000 2.664239 2.329230 0.000000 6.827938 3.718264 4.466016 0.000000 1.462746 2.453934 2.465429 5.918859 0.000000 2.461368 2.957468 3.568473 6.671438 1.572911 0.000000 2.466055 3.030360 3.459079 6.122005 1.548536 2.588280 0.000000 2.981584 3.404237 3.616243 6.878716 2.571795 1.544748 3.951086 0.000000 2.932413 4.414445 4.845515 8.120590 2.554673 1.544647 3.058585 2.543934 0.000000 2.412965 1.381907 1.256020 4.508047 1.550516 2.569448 2.528557 2.976000 3.928913 0.000000 3.801038 3.044501 4.282508 5.863697 2.589312 3.140346 1.419510 4.568099 3.651646 3.182571 0.000000 2.748751 4.294108 4.173364 7.035894 2.561309 3.696664 1.415368 4.991924 3.755777 3.564359 2.443401 0.000000 4.917211 4.305439 5.479299 6.575555 3.886140 4.461617 2.457466 5.938954 4.691008 4.480485 1.412568 2.821717 0.000000 4.159220 5.263159 5.394344 7.637531 3.868373 4.870326 2.455761 6.271835 4.774380 4.759209 2.821969 1.413501 2.441734 0.000000 4.859249 1.488471 2.775760 2.411895 3.836415 4.352919 4.392328 4.481633 5.855400 2.449356 4.309721 5.546471 5.406146 6.434495 0.000000 5.067714 5.274859 5.956768 7.434495 4.393478 5.188279 2.845238 6.679107 5.178361 5.139084 2.452688 2.452237 1.414791 1.413323 6.380898 0.000000 5.611749 2.500207 3.478014 1.368052 4.626162 5.434556 4.758808 5.815279 6.837265 3.303496 4.519427 5.708767 5.300466 6.343453 1.520790 6.169158 0.000000 5.455393 2.881018 3.769163 2.445225 4.477390 5.497800 4.165209 6.208950 6.714725 3.464308 3.829380 4.905460 4.324301 5.298945 2.588788 5.044314 1.413175 0.000000 6.639933 4.294590 4.965381 2.832008 5.759763 6.854034 5.259432 7.610950 7.997556 4.806342 4.855154 5.764678 5.009739 5.893167 3.856998 5.540586 2.427139 1.413944 0.000000 7.755861 4.837361 5.461189 1.362428 6.885995 7.770724 6.863598 8.109546 9.154984 5.550097 6.531169 7.615459 7.003822 8.022408 3.680211 7.742651 2.338485 2.775702 2.427599 0.000000 7.720719 5.117488 5.714475 2.442328 6.867369 7.899423 6.545979 8.477321 9.151240 5.720644 6.153181 7.108387 6.369917 7.294484 4.291704 6.947996 2.775068 2.439179 1.412813 1.414418 0.000000 3.394682 2.651003 3.979939 6.290260 2.168409 1.107414 2.765291 2.171361 2.175906 2.808296 2.778135 4.069689 4.080542 5.049860 4.015812 5.061615 5.070161 5.155345 6.506447 7.381638 7.524302 0.000000 3.970839 4.207646 4.688326 7.633887 3.532351 2.185137 4.764106 1.104854 2.761738 3.999419 5.209182 5.824995 6.529861 7.032063 5.226709 7.342329 6.616588 7.063085 8.473636 8.897784 9.317018 2.529593 0.000000 3.411104 2.868009 3.154003 6.035876 2.855593 2.215301 4.269580 1.106364 3.521863 2.642692 4.774963 5.412644 6.185408 6.690551 3.664876 7.024871 5.094861 5.700251 7.104349 7.319207 7.828651 2.518641 1.783054 0.000000 2.644049 4.080936 3.640447 7.432013 2.817444 2.188330 4.276342 1.104171 2.814444 3.309363 5.161882 5.070093 6.498366 6.427043 5.107823 7.047727 6.385204 6.738980 8.106614 8.635633 8.980218 3.091878 1.789143 1.793331 0.000000 2.575805 4.976841 4.893759 8.625275 2.791214 2.185557 3.423069 2.818317 1.103913 4.207017 4.329795 3.793509 5.325681 4.901911 6.381332 5.575664 7.351285 7.213356 8.471961 9.648604 9.630425 3.092953 3.144566 3.848236 2.638906 0.000000 3.931019 5.053293 5.678775 8.760247 3.519808 2.184389 4.066153 2.755630 1.105360 4.743554 4.442629 4.822516 5.440049 5.756259 6.433089 6.031711 7.523859 7.510408 8.822812 9.852966 9.931300 2.536749 2.511516 3.769593 3.127576 1.792792 0.000000 3.333426 4.667684 5.276974 8.274336 2.822250 2.207777 2.718350 3.516204 1.104038 4.276128 3.121322 3.256002 3.912037 4.022315 6.152499 4.311199 6.940793 6.608910 7.795941 9.197443 9.036911 2.516522 3.769652 4.387750 3.842485 1.788893 1.789221 0.000000 4.208748 2.533531 4.300288 5.413564 2.801037 2.976123 2.184606 4.254680 3.749697 3.097500 1.094904 3.438968 2.172075 3.916801 3.741001 3.440332 4.120022 3.698787 4.840051 6.197866 6.005561 2.273853 4.785046 4.320035 5.037505 4.594924 4.353596 3.409107 0.000000 2.301150 4.752402 4.093659 7.499543 2.724426 3.915221 2.160490 4.993545 3.886036 3.747781 3.426054 1.093364 3.914787 2.189413 5.963646 3.449444 6.214703 5.521317 6.387777 8.114565 7.669985 4.539297 5.875412 5.464950 4.830792 3.611206 4.979342 3.587687 4.332281 0.000000 0.998217 3.640354 2.026621 6.410016 2.002598 3.136366 3.056370 3.343878 3.851360 2.265787 4.348397 3.308342 5.471707 4.688940 4.592275 5.617782 5.297117 5.246276 6.387999 7.324149 7.358682 3.996481 4.408848 3.497865 2.917079 3.496652 4.797209 4.302363 4.698998 2.791171 0.000000 5.906823 4.776633 6.258576 6.712859 4.761389 5.153393 3.446728 6.595242 5.413327 5.213956 2.173691 3.917678 1.095988 3.437385 5.733041 2.181159 5.532647 4.571586 5.122638 7.061035 6.403941 4.572791 7.085939 6.778099 7.270066 6.166308 6.022398 4.623400 2.492951 5.010671 6.447740 0.000000 4.758407 6.256186 6.126829 8.483081 4.735610 5.774196 3.444600 7.122363 5.540330 5.637219 3.917915 2.174957 3.437314 1.095974 7.386562 2.179369 7.228616 6.133357 6.589073 8.782978 7.970925 6.054801 7.894646 7.584300 7.155904 5.503928 6.523322 4.787386 5.012765 2.521279 5.236305 4.346993 0.000000 5.609762 2.064665 3.732402 2.715163 4.474925 4.648062 5.037200 4.674757 6.143554 3.257389 4.743744 6.304004 5.822421 7.150032 1.101361 6.949137 2.167636 3.293930 4.471176 4.005633 4.765058 4.111761 5.219289 3.804751 5.452414 6.791883 6.556376 6.465802 3.959421 6.794544 5.443578 5.988021 8.156708 0.000000 4.818818 2.128273 2.410444 2.696208 4.073284 4.634752 4.895467 4.456015 6.160294 2.560189 5.084776 5.951950 6.249194 6.972210 1.104073 7.107560 2.161247 3.297800 4.466267 3.985749 4.749789 4.518476 5.252777 3.526064 4.902706 6.535105 6.744362 6.601322 4.617420 6.182278 4.363363 6.685303 7.856838 1.804703 0.000000 6.127824 6.271224 6.990677 8.152519 5.489310 6.246515 3.941112 7.751982 6.152094 6.200332 3.445988 3.446404 2.182841 2.182587 7.300458 1.095876 6.951895 5.735611 6.017155 8.320893 7.396448 6.070864 8.380996 8.102581 8.128459 6.546516 6.951972 5.215981 4.344441 4.359340 6.666339 2.516316 2.515788 7.838680 8.066929 0.000000 4.677191 2.528223 3.484569 3.426432 3.651632 4.722883 3.128283 5.630278 5.813178 2.943153 2.792183 3.865665 3.314299 4.256391 2.836013 4.022609 2.183958 1.093381 2.188073 3.868577 3.438892 4.419521 6.491923 5.296543 6.148708 6.311300 6.653353 5.619782 2.834012 4.560811 4.618902 3.705624 5.142444 3.574491 3.594051 4.793180 0.000000 6.881269 4.949122 5.544456 3.927064 6.058327 7.222812 5.302391 8.140230 8.210811 5.332445 4.862723 5.584609 4.726426 5.463862 4.759867 5.044875 3.425517 2.179180 1.095064 3.430152 2.184854 6.902429 9.014401 7.755249 8.602410 8.659120 9.082028 7.875812 5.040547 6.251312 6.704221 4.819002 6.052044 5.398805 5.396972 5.363105 2.525547 0.000000 8.726436 5.776154 6.324621 2.088195 7.888618 8.728294 7.936516 8.959950 10.148523 6.498784 7.606943 8.695185 8.081248 9.110902 4.499717 8.827488 3.312109 3.871089 3.432798 1.096078 2.190356 8.331320 9.717193 8.103176 9.478818 10.639165 10.814220 10.233215 7.229936 9.165038 8.243688 8.098200 9.855703 4.694908 4.671468 9.382128 4.963505 4.356054 0.000000 8.672941 6.195438 6.714198 3.420624 7.862401 8.936053 7.444205 9.552649 10.146325 6.760322 7.024244 7.892713 7.084777 7.944158 5.383671 7.555906 3.868751 3.442592 2.192097 2.181318 1.094362 8.560347 10.399812 8.917138 10.038112 10.613223 10.945757 9.978114 6.937362 8.454938 8.300332 7.057594 8.534722 5.829188 5.811302 7.879351 4.363028 2.541781 2.529951 0.000000 C17H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:8,9,16,13,14,19,21,11,12,18,20,15,6,7,17,10,5,4,3,1,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.2,19.1/rA:40OOO1N2CCC3CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s6;s2s3s5;s7;s7;s11;s12;s2;s13s14;s4s15;s17;s18;s4;s19s20;s6;s8;s8;s8;s9;s9;s9;s11;s12;s1;s13;s14;s15;s15;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4485055 0.2212399 0.1696007 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= 13530 NPrTT= 69133 LenC2= 12094 LenP2D= 38577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.37D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 242 243 244 244 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -938.027023241955 -938.001649035402 0.025374206552 -938.255329876776 -0.253680841373 -938.266941970186 -0.011612093411 -938.405822844829 -0.138880874643 -938.410036306544 -0.004213461715 -938.410597967522 -0.000561660978 -938.410793236749 -0.000195269227 -938.410812375970 -0.000019139221 -938.410983387591 -0.000171011621 -938.410983313789 0.000000073802 -938.410983869436 -0.000000555646 -938.410983989826 -0.000000120390 -938.410984029604 -0.000000039779 -938.410984032933 -0.000000003329 -938.410984033153 -0.000000000220 -938.410984033202 -0.000000000049 -938.410984033182 0.000000000020 -938.410984033 18 9.337642037038e+02 -5.522860848508e+03 1.982883426409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409935. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.72D+02 7.81D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.08D+02 2.08D+00. 120 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.84D-01 5.68D-02. 120 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.14D-04 1.10D-03. 79 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.01D-08 1.32D-05. 6 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.51D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 8.20D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 568 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.224 -0.032 215.828 -8.822 4.533 145.081 327.175 -9.308 402.630 -32.265 6.527 304.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4011S 2017-05-28T08:31:29.000+02:00 -18.83005 -18.78498 -18.75992 -14.00813 -10.04691 -9.98345 -9.97234 -9.95982 -9.94636 -9.93312 -9.92505 -9.92300 -9.92150 -9.91137 -9.91104 -9.91027 -9.90913 -9.90884 -9.90377 -9.88080 -9.87407 -1.03421 -0.96122 -0.93091 -0.87751 -0.78241 -0.74214 -0.73952 -0.72333 -0.68962 -0.67696 -0.66897 -0.62645 -0.61097 -0.58335 -0.57062 -0.55115 -0.53877 -0.52791 -0.50605 -0.49131 -0.47832 -0.47020 -0.45042 -0.43124 -0.42811 -0.42492 -0.41740 -0.40977 -0.40623 -0.39606 -0.39091 -0.38379 -0.37505 -0.36688 -0.35923 -0.35759 -0.34779 -0.33757 -0.33044 -0.32838 -0.32417 -0.31553 -0.30758 -0.30160 -0.29473 -0.28869 -0.28315 -0.27937 -0.26624 -0.25766 -0.24385 -0.22950 -0.22840 -0.22159 -0.21475 -0.07250 -0.06856 -0.05617 -0.04189 -0.03641 0.03120 0.04985 0.07036 0.08499 0.09048 0.09669 0.10199 0.11366 0.11755 0.11867 0.12281 0.12437 0.13002 0.13228 0.13488 0.14321 0.14631 0.15005 0.15207 0.16072 0.16978 0.17569 0.17917 0.18459 0.18934 0.19305 0.19951 0.20609 0.21279 0.21712 0.22025 0.22398 0.23124 0.23802 0.24147 0.24806 0.25444 0.25929 0.26897 0.27338 0.27727 0.28155 0.28744 0.29891 0.31303 0.31725 0.32012 0.32599 0.32898 0.33485 0.34174 0.34540 0.35228 0.35893 0.35957 0.36626 0.36937 0.37830 0.38239 0.38740 0.39145 0.39386 0.39881 0.41203 0.41355 0.42233 0.42265 0.43418 0.43630 0.44669 0.45079 0.46940 0.47462 0.48196 0.49054 0.49958 0.50276 0.51703 0.53070 0.54394 0.54958 0.56992 0.57575 0.58849 0.59170 0.59972 0.60604 0.62116 0.63080 0.63393 0.64604 0.64914 0.66076 0.67950 0.70249 0.71649 0.72777 0.74123 0.75697 0.79308 0.81056 0.82166 0.83112 0.84963 0.86990 0.87300 0.88870 0.89730 0.90110 0.90911 0.92183 0.94616 0.95952 0.97567 0.98524 0.99379 1.00962 1.02230 1.03834 1.05015 1.05697 1.07198 1.09180 1.09808 1.11228 1.12189 1.13088 1.14208 1.16549 1.18414 1.18895 1.20650 1.21369 1.28202 1.29581 1.33831 1.34962 1.35467 1.38084 1.41014 1.44215 1.47650 1.51336 1.69906 1.75274 1.82222 22.31204 22.32623 22.44475 22.47431 22.52388 22.55460 22.55922 22.57309 22.59768 22.62761 22.64680 22.66057 22.66714 22.68719 22.68885 22.73141 22.78095 31.52517 41.50209 41.53854 41.58554 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N C 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 -0.485433 -0.262246 -0.239456 -0.023046 0.077188 -0.059370 0.348593 -0.737680 -0.718097 0.137576 -0.371991 -0.388628 -0.254034 -0.222728 -0.357323 -0.241942 0.114395 -0.270860 -0.195353 -0.362298 -0.175976 0.221039 0.216057 0.220159 0.241450 0.244372 0.206220 0.232196 0.254558 0.284317 0.372133 0.228102 0.226689 0.256822 0.266325 0.229089 0.268090 0.244700 0.243378 0.233014 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 19 20 21 O O O N C C C C C C C C C C C C C C C C C -0.113299 -0.262246 -0.239456 -0.023046 0.077188 0.161669 0.348593 -0.060014 -0.035309 0.137576 -0.117433 -0.104311 -0.025932 0.003961 0.165824 -0.012854 0.114395 -0.002770 0.049346 -0.118920 0.057038 0.00000 5.62611021e-01 8.96195958e-01 -6.15345731e-01 2.08224487e+02 -3.23027723e-02 2.15827989e+02 -8.82197776e+00 4.53282396e+00 1.45080573e+02 -13.1584 -9.2889 -0.0010 -0.0007 -0.0006 5.4529 15.0220 22.3630 31.9113 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7472 22.2823 31.8456 53.4468 63.2505 83.2152 95.0822 110.7601 138.4525 171.5446 203.3033 214.2628 238.2101 248.5917 252.5805 273.5210 287.1965 304.9518 351.7640 371.5288 385.2910 401.2992 404.6035 432.2887 451.8275 456.2435 504.0653 523.4856 574.9415 600.2954 615.7898 627.0814 653.5766 690.7325 706.9039 715.1801 745.5472 761.0653 772.4748 801.8620 861.4637 873.1643 891.6200 908.5763 924.3473 932.2947 934.4016 957.9221 959.7789 964.0739 981.9206 985.6456 989.4854 994.2192 1004.5344 1007.6642 1024.2962 1028.8255 1040.6785 1076.8406 1091.2883 1122.6970 1132.5997 1163.4276 1169.2959 1171.1323 1184.2310 1186.4208 1194.4284 1236.0451 1239.8400 1280.3822 1300.9485 1308.7195 1317.2331 1318.1030 1341.0580 1351.5561 1376.1973 1379.4009 1394.0240 1414.4270 1431.7599 1434.6190 1456.2928 1463.1715 1473.3995 1474.9102 1480.3603 1492.4360 1569.6541 1585.8676 1588.6792 1603.2629 1611.9596 2978.3937 2987.5415 3005.7141 3031.8017 3068.4479 3080.9153 3089.2049 3096.6451 3108.2024 3123.6086 3130.7849 3134.2996 3144.6258 3148.5789 3160.5827 3164.5997 3175.1143 3175.6111 3441.5825 4.5345 5.1060 4.5904 4.5183 7.1340 3.5725 2.8713 4.9128 4.1685 4.1664 1.0986 3.9943 1.3171 3.2322 3.7496 3.4741 3.2552 4.3371 4.0822 4.9833 2.3218 3.2783 2.8937 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