Gaussian 09 GINC-KIMIK2025 CBGUSER 000059022 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 272.2160999999998 0 1 AuxInfo=1/0/N:14,15,22,20,21,18,19,13,11,5,7,10,9,16,17,4,12,6,8,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:44ONNC3CC3CC3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s2s6;s2s4;s6;s8;s1s10;s11s12;s3;s3;s1;s16;s17;s17;s18;s19;s20s21;s5;s5;s7;s7;s9;s2;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2965.inp" -scrdir="/scratch/" chk=000059022.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 000059022 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 16 14 14 12 12 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 12 16 8 9 28 7 14 15 5 6 9 7 23 24 8 10 25 26 11 27 12 29 13 30 13 31 32 33 34 35 36 37 17 38 39 18 19 20 40 21 41 22 42 22 43 44 1.363 1.4259 1.3767 1.3691 1.0106 1.4589 1.4636 1.4637 1.4767 1.423 1.3758 1.5398 1.0983 1.0953 1.3964 1.4091 1.098 1.0991 1.3995 1.0812 1.3996 1.0828 1.3979 1.0848 1.3935 1.0875 1.0958 1.0961 1.0959 1.0944 1.0962 1.0971 1.5005 1.0983 1.0983 1.3905 1.3904 1.3949 1.0865 1.395 1.0865 1.3946 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 12 8 8 9 7 7 14 5 5 6 4 4 4 7 7 23 4 4 8 3 3 3 5 5 25 2 2 6 2 2 4 6 6 12 8 8 13 1 1 10 11 11 12 3 3 3 32 32 33 3 3 3 35 35 36 1 1 1 17 17 38 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 9 28 28 14 15 15 6 9 9 7 23 24 23 24 24 8 10 10 5 25 26 25 26 26 6 11 11 4 27 27 12 29 29 13 30 30 10 13 13 12 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 38 39 38 39 39 18 19 19 20 40 40 21 41 41 22 42 42 22 43 43 21 44 44 117.008 110.166 124.8713 124.9627 110.5808 110.592 110.316 126.5374 125.752 107.7105 112.9662 109.5667 106.9551 109.2971 111.6705 106.1363 107.0695 134.1608 118.7697 111.9057 109.4038 110.8374 108.5977 109.3091 106.622 107.12 130.2123 122.6676 107.9339 120.4615 131.6045 119.1957 116.7009 124.1034 117.5457 121.4719 120.9824 119.5137 119.6981 120.7881 121.0331 119.0561 119.9108 110.6005 112.2091 110.5555 108.3783 106.5292 108.3663 111.8068 112.582 110.3286 109.5282 104.6879 107.5282 109.0553 110.8037 110.9426 108.5983 108.1688 109.202 119.6769 119.6899 120.6333 119.685 120.9532 119.3616 119.6813 120.972 119.3465 119.998 120.0028 119.9991 119.9917 120.0055 120.0027 120.0107 119.9993 119.99 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 12 9 9 28 28 8 8 28 28 14 14 14 15 15 15 7 7 7 15 15 15 7 7 7 14 14 14 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 23 23 23 24 24 24 4 4 10 10 4 4 8 8 2 2 6 6 6 6 29 29 8 8 30 30 1 1 10 10 1 1 38 38 39 39 16 16 19 19 16 16 18 18 17 17 40 40 17 17 41 41 18 18 42 42 19 19 43 43 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 16 16 16 8 8 8 8 9 9 9 9 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 13 17 38 39 6 11 6 11 4 27 4 27 5 25 26 5 25 26 32 33 34 32 33 34 35 36 37 35 36 37 7 23 24 7 23 24 8 10 8 10 2 27 2 27 3 25 26 3 25 26 3 25 26 2 11 2 11 12 29 12 29 13 30 13 30 1 13 1 13 12 31 12 31 11 31 11 31 18 19 18 19 18 19 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 44 -0.0357 179.9949 -178.7082 61.8074 -59.6681 0.0068 -179.9951 179.9859 -0.016 -0.0208 179.9437 -179.9998 -0.0354 178.0772 -61.52 55.7748 55.5799 175.9827 -66.7224 176.3445 -62.5052 58.5981 -60.9971 60.1532 -178.7435 -73.6267 50.1758 170.3033 163.7216 -72.476 47.6516 89.9433 -147.9474 -33.3197 -89.9933 32.116 146.7437 -179.9679 0.0273 -0.0219 179.9733 179.9726 0.0136 0.026 -179.9329 -178.763 60.3655 -55.592 58.9765 -61.8949 -177.8524 -58.1522 -179.0236 65.0189 0.0093 -179.989 -179.9868 0.0149 179.9931 0.0297 -0.0122 -179.9756 179.9875 -0.0001 -0.0146 179.9977 -179.959 0.0101 0.0015 179.9706 0.012 179.9943 179.9997 -0.018 179.9588 -0.0234 -0.0102 -179.9924 -89.9731 89.9973 30.8702 -149.1595 149.2729 -30.7568 179.9836 0.1389 0.0136 -179.8312 -179.9829 -0.1411 -0.0128 179.8289 -0.0057 -179.96 179.8416 -0.1128 0.0042 179.9591 -179.8401 0.1148 -0.0028 -179.9755 179.9515 -0.0212 0.0036 179.9763 -179.9513 0.0214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13025 LenP2D= 40412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.49D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00176 0.00270 0.00413 0.00486 0.00799 0.00854 0.01537 0.01637 0.01785 0.01902 0.01960 0.01990 0.02030 0.02066 0.02101 0.02103 0.02144 0.02150 0.02158 0.02164 0.02170 0.02176 0.02193 0.02195 0.02207 0.02262 0.02388 0.02529 0.02822 0.04130 0.04369 0.04537 0.05519 0.05549 0.06625 0.06909 0.07067 0.07094 0.07492 0.07527 0.09477 0.09516 0.11152 0.12903 0.13066 0.14203 0.14861 0.15455 0.15758 0.15889 0.15993 0.15999 0.16002 0.16004 0.16010 0.16015 0.16021 0.16032 0.16064 0.16111 0.16208 0.16230 0.17878 0.18933 0.20647 0.21968 0.22037 0.22077 0.22379 0.22710 0.22946 0.23556 0.23933 0.24223 0.24663 0.24911 0.25121 0.25594 0.28246 0.30170 0.32821 0.33399 0.33871 0.33884 0.33922 0.33983 0.34026 0.34102 0.34145 0.34170 0.34270 0.34339 0.34642 0.35067 0.35121 0.35226 0.35259 0.35269 0.35283 0.35404 0.35520 0.35712 0.35928 0.36307 0.37051 0.37692 0.39010 0.39824 0.40487 0.41667 0.42102 0.42553 0.42856 0.44623 0.45388 0.45758 0.45910 0.46208 0.46654 0.47413 0.47673 0.47789 0.50225 0.53672 0.56276 RFO step: Lambda=-2.20070189D-09. 1 2 0.00056380 0.00000023 0.00000013 0.00000001 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 R42 R43 R44 R45 R46 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 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.66989 2.76712 2.64760 2.65040 1.92178 2.80240 2.79271 2.79054 2.85209 2.74765 2.63989 2.93324 2.08913 2.09356 2.71595 2.69041 2.09012 2.12003 2.67122 2.05759 2.66291 2.06694 2.65320 2.07021 2.70053 2.06753 2.08845 2.11774 2.08736 2.08429 2.12008 2.08769 2.86899 2.10298 2.09904 2.67494 2.67857 2.67110 2.06661 2.66927 2.07460 2.67186 2.07118 2.67290 2.07092 2.07081 2.04541 1.90219 2.19010 2.19077 1.95263 1.97703 1.94491 2.21472 2.21169 1.85671 1.96420 1.93214 1.90833 1.87906 1.91483 1.86237 1.87762 2.31872 2.08680 1.97224 1.88186 1.95022 1.88492 1.90926 1.86060 1.87098 2.28355 2.12865 1.91728 2.11375 2.25214 2.06215 2.09311 2.12792 2.05653 2.12671 2.09994 2.17349 1.98739 2.12230 2.10994 2.11432 2.05893 1.91434 1.98087 1.91451 1.88245 1.88485 1.88415 1.92921 1.97221 1.91059 1.88664 1.87835 1.88399 1.90231 1.90428 1.92067 1.92616 1.92829 1.88201 2.12000 2.08182 2.08097 2.09827 2.07498 2.10984 2.10384 2.09193 2.08742 2.10130 2.08865 2.09324 2.09551 2.09159 2.09606 2.08643 2.09927 2.09748 0.02182 -3.12438 3.09419 0.98976 -1.07188 -0.00237 3.13344 -3.12770 0.00811 0.00247 -3.13324 3.12779 -0.00792 -2.86020 -0.77838 1.26070 1.20690 -2.99446 -0.95538 3.05572 -1.12076 0.98824 -0.99415 1.11256 -3.06163 -1.04044 1.07642 -3.10653 3.02260 -1.14372 0.95652 1.31185 -2.86762 -0.82072 -1.81480 0.28891 2.33581 -3.12908 0.02336 0.00003 -3.13071 3.12763 -0.02045 -0.00151 3.13360 3.07418 0.99412 -1.02438 0.94021 -1.13984 3.12484 -1.08012 3.12301 1.10451 0.00143 -3.13501 3.13388 -0.00256 3.12746 -0.01409 -0.00224 3.13939 -3.13164 0.00884 0.00345 -3.13926 -3.14042 0.00611 0.00114 -3.13551 0.00042 -3.14011 -3.14008 0.00258 3.14073 -0.00190 -0.00532 3.13524 -0.37981 2.79224 1.71114 -1.40000 -2.49226 0.67978 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0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00025 0.00019 0.00000 0.00007 0.00002 0.00002 0.00007 -0.00004 0.00002 -0.00002 0.00001 0.00004 0.00006 -0.00011 -0.00014 -0.00012 -0.00007 -0.00010 -0.00009 0.00003 0.00004 0.00004 -0.00002 -0.00001 -0.00002 -0.00031 -0.00029 -0.00030 -0.00025 -0.00023 -0.00024 -0.00013 -0.00014 -0.00013 -0.00010 -0.00011 -0.00010 0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00004 0.00001 -0.00002 -0.00005 -0.00003 -0.00005 -0.00005 -0.00003 -0.00005 -0.00003 -0.00001 -0.00003 -0.00001 -0.00006 0.00002 -0.00002 0.00007 0.00007 0.00003 0.00003 -0.00007 -0.00006 -0.00001 0.00000 -0.00006 0.00000 -0.00006 0.00001 0.00005 0.00003 0.00003 0.00001 0.00002 0.00003 -0.00004 -0.00003 -0.00121 -0.00107 -0.00127 -0.00113 -0.00123 -0.00109 0.00018 0.00025 0.00004 0.00011 -0.00020 -0.00023 -0.00006 -0.00009 -0.00001 0.00003 -0.00008 -0.00005 0.00005 -0.00002 0.00008 0.00001 -0.00001 -0.00003 -0.00004 -0.00006 -0.00001 0.00001 0.00005 0.00007 2.66992 2.76715 2.64760 2.65040 1.92178 2.80239 2.79272 2.79054 2.85208 2.74765 2.63989 2.93324 2.08914 2.09355 2.71594 2.69042 2.09012 2.12003 2.67123 2.05759 2.66290 2.06694 2.65320 2.07021 2.70053 2.06753 2.08844 2.11775 2.08737 2.08429 2.12008 2.08769 2.86898 2.10298 2.09902 2.67495 2.67857 2.67109 2.06662 2.66928 2.07460 2.67187 2.07117 2.67289 2.07092 2.07081 2.04541 1.90218 2.19011 2.19077 1.95259 1.97700 1.94493 2.21472 2.21168 1.85670 1.96418 1.93215 1.90836 1.87907 1.91482 1.86235 1.87762 2.31873 2.08679 1.97224 1.88185 1.95022 1.88491 1.90927 1.86062 1.87098 2.28353 2.12866 1.91729 2.11374 2.25213 2.06214 2.09310 2.12794 2.05652 2.12670 2.09996 2.17349 1.98738 2.12231 2.10993 2.11432 2.05893 1.91435 1.98087 1.91452 1.88246 1.88485 1.88414 1.92922 1.97221 1.91057 1.88664 1.87834 1.88399 1.90228 1.90427 1.92069 1.92614 1.92830 1.88204 2.11998 2.08182 2.08099 2.09827 2.07494 2.10988 2.10382 2.09194 2.08742 2.10130 2.08866 2.09322 2.09550 2.09158 2.09607 2.08644 2.09925 2.09749 0.02207 -3.12418 3.09420 0.98982 -1.07186 -0.00236 3.13351 -3.12774 0.00813 0.00245 -3.13323 3.12783 -0.00786 -2.86030 -0.77851 1.26058 1.20683 -2.99456 -0.95547 3.05576 -1.12072 0.98828 -0.99416 1.11255 -3.06164 -1.04076 1.07614 -3.10683 3.02235 -1.14394 0.95628 1.31172 -2.86776 -0.82085 -1.81491 0.28880 2.33571 -3.12905 0.02335 0.00003 -3.13075 3.12762 -0.02049 -0.00150 3.13358 3.07412 0.99409 -1.02443 0.94016 -1.13987 3.12479 -1.08015 3.12300 1.10448 0.00142 -3.13507 3.13390 -0.00259 3.12753 -0.01403 -0.00221 3.13942 -3.13171 0.00878 0.00344 -3.13925 -3.14048 0.00612 0.00108 -3.13551 0.00046 -3.14008 -3.14005 0.00259 3.14074 -0.00187 -0.00536 3.13522 -0.38102 2.79116 1.70987 -1.40113 -2.49350 0.67869 -3.10635 0.05007 0.00467 -3.12210 3.10145 -0.04328 -0.01024 3.12822 0.00342 -3.13709 3.12989 -0.01062 0.00772 3.14114 -3.13074 0.00267 -0.00599 3.14094 3.13451 -0.00174 0.00044 3.13670 -3.13295 0.00330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.003606 0.000564 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.817434e-09 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 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 12 16 8 9 28 7 14 15 5 6 9 7 23 24 8 10 25 26 11 27 12 29 13 30 13 31 32 33 34 35 36 37 17 38 39 18 19 20 40 21 41 22 42 22 43 44 1.4128 1.4643 1.4011 1.4025 1.017 1.483 1.4778 1.4767 1.5093 1.454 1.397 1.5522 1.1055 1.1079 1.4372 1.4237 1.106 1.1219 1.4135 1.0888 1.4092 1.0938 1.404 1.0955 1.4291 1.0941 1.1052 1.1207 1.1046 1.103 1.1219 1.1048 1.5182 1.1128 1.1108 1.4155 1.4174 1.4135 1.0936 1.4125 1.0978 1.4139 1.096 1.4144 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 12 8 8 9 7 7 14 5 5 6 4 4 4 7 7 23 4 4 8 3 3 3 5 5 25 2 2 6 2 2 4 6 6 12 8 8 13 1 1 10 11 11 12 3 3 3 32 32 33 3 3 3 35 35 36 1 1 1 17 17 38 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 9 28 28 14 15 15 6 9 9 7 23 24 23 24 24 8 10 10 5 25 26 25 26 26 6 11 11 4 27 27 12 29 29 13 30 30 10 13 13 12 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 38 39 38 39 39 18 19 19 20 40 40 21 41 41 22 42 42 22 43 43 21 44 44 117.1934 108.9874 125.4837 125.5217 111.8776 113.2753 111.4353 126.8939 126.7204 106.3814 112.5406 110.7037 109.3391 107.6624 109.7119 106.7058 107.5795 132.8529 119.5649 113.0012 107.8226 111.7395 107.9981 109.3924 106.6045 107.1991 130.8375 121.9625 109.8523 121.1088 129.0378 118.1523 119.9266 121.9211 117.8303 121.8518 120.3179 124.5318 113.8691 121.5986 120.8905 121.1416 117.9679 109.6838 113.4956 109.6936 107.8565 107.9941 107.9537 110.5354 112.9992 109.4685 108.0963 107.6214 107.9446 108.9943 109.1075 110.0462 110.3611 110.4826 107.8311 121.4669 119.2795 119.2309 120.2223 118.8876 120.8847 120.5409 119.8585 119.6004 120.3959 119.6705 119.9335 120.0637 119.839 120.0956 119.5435 120.2791 120.1766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 12 12 12 9 9 28 28 8 8 28 28 14 14 14 15 15 15 7 7 7 15 15 15 7 7 7 14 14 14 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 23 23 23 24 24 24 4 4 10 10 4 4 8 8 2 2 6 6 6 6 29 29 8 8 30 30 1 1 10 10 1 1 38 38 39 39 16 16 19 19 16 16 18 18 17 17 40 40 17 17 41 41 18 18 42 42 19 19 43 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 16 16 16 8 8 8 8 9 9 9 9 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 13 17 38 39 6 11 6 11 4 27 4 27 5 25 26 5 25 26 32 33 34 32 33 34 35 36 37 35 36 37 7 23 24 7 23 24 8 10 8 10 2 27 2 27 3 25 26 3 25 26 3 25 26 2 11 2 11 12 29 12 29 13 30 13 30 1 13 1 13 12 31 12 31 11 31 11 31 18 19 18 19 18 19 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 1.25 -179.0136 177.2843 56.7089 -61.4144 -0.1361 179.5331 -179.2043 0.4649 0.1414 -179.5215 179.2092 -0.4538 -163.8772 -44.5976 72.2327 69.1506 -171.5699 -54.7395 175.08 -64.2149 56.622 -56.9603 63.7448 -175.4183 -59.613 61.6745 -177.9911 173.1824 -65.5301 54.8043 75.1636 -164.3027 -47.0238 -103.9805 16.5532 133.8321 -179.283 1.3387 0.0019 -179.3764 179.2001 -1.1714 -0.0865 179.5421 176.1373 56.9591 -58.6926 53.8699 -65.3083 179.04 -61.8863 178.9355 63.2838 0.0821 -179.6229 179.5582 -0.1469 179.1904 -0.8075 -0.1282 179.8738 -179.4298 0.5064 0.1977 -179.8661 -179.9327 0.3503 0.0652 -179.6517 0.0238 -179.915 -179.9134 0.1478 179.9504 -0.1089 -0.3046 179.6361 -21.7613 159.9835 98.041 -80.2142 -142.7962 38.9486 -177.9907 2.8544 0.2654 -178.8895 177.7111 -2.4666 -0.5835 179.2388 0.1964 -179.7435 179.3342 -0.6057 0.4399 179.9752 -179.3829 0.1524 -0.343 179.964 179.5967 -0.0963 0.0261 179.7194 -179.508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 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3.129786 2.675767 3.811891 1.801081 0.000000 7.910019 7.781635 2.118619 5.512509 4.066418 6.251424 3.418486 7.616054 6.625105 6.159232 8.708327 7.451403 8.620390 2.648327 1.104758 7.090931 8.176555 9.507382 8.046434 10.561002 9.266915 10.459142 4.181430 3.777949 4.211803 3.754406 6.828657 8.721075 5.280343 9.729176 9.579714 2.395551 3.082414 3.646061 1.781784 1.800799 0.000000 2.109367 6.316809 6.280372 5.130722 5.275903 4.146077 5.549562 5.100999 6.323864 2.787618 5.080753 2.712230 4.037980 7.210870 5.678888 1.112847 2.172339 3.144995 2.988553 4.380488 4.269500 4.838366 6.284372 4.615229 6.383465 4.762854 7.318856 7.209806 2.308970 6.080443 4.455528 7.936730 6.856999 7.870165 5.306050 5.016211 6.588969 0.000000 2.119673 6.391752 5.899451 5.204241 5.338038 4.214205 5.134992 5.169128 6.402003 2.848146 5.139147 2.759865 4.084213 6.508625 5.498080 1.110763 2.172310 3.397339 2.714931 4.576544 4.098267 4.862070 6.429854 4.952448 5.816490 4.119366 7.400881 7.287918 2.359028 6.136795 4.487081 7.305224 5.928269 7.108942 5.473687 4.653105 6.418812 1.797010 0.000000 2.405962 7.715871 9.280440 7.413335 8.036968 6.056351 8.318126 6.326428 8.270797 4.824049 5.522797 3.683403 4.141659 10.069498 8.866405 2.757622 2.166869 1.093601 3.429832 2.186517 3.920017 3.448839 9.066070 7.576241 8.924243 7.429202 9.351801 8.345571 4.996937 6.122789 3.677679 10.902613 9.572381 10.584921 8.559933 8.142133 9.808894 3.301645 3.699841 0.000000 4.100104 8.855854 7.309482 7.468856 7.291333 6.620032 6.968703 7.644960 8.758164 5.244739 7.569965 5.120537 6.400557 7.771748 6.497775 2.732402 2.182615 3.440159 1.097833 3.917018 2.175401 3.440956 8.311533 6.692989 7.778928 5.995844 9.709990 9.771787 4.542235 8.536732 6.592512 8.314251 7.071336 8.582388 6.523788 5.476041 7.134731 3.048470 2.530333 4.336879 0.000000 4.813964 10.231559 11.327726 9.852133 10.347645 8.528985 10.515290 8.839727 10.766773 7.236646 7.994578 6.164598 6.611576 12.018045 10.742002 4.733005 3.442906 2.175537 3.915231 1.096019 3.438032 2.178728 11.385974 9.801749 11.172495 9.566690 11.845989 10.849380 7.243767 8.513301 6.017642 12.764652 11.408238 12.626174 10.482679 9.897593 11.575880 5.239919 5.521154 2.517446 5.013002 0.000000 5.841151 11.105122 9.760431 9.879877 9.763744 8.925785 9.467140 9.816232 11.132179 7.511789 9.516703 7.108579 8.210874 10.152411 8.869372 4.708925 3.447747 3.922404 2.176368 3.438908 1.095885 2.180859 10.778320 9.119945 10.264626 8.485575 12.116765 11.970524 6.924261 10.379133 8.129156 10.620661 9.390959 10.984150 8.879558 7.833406 9.398296 5.072956 4.804598 5.015836 2.500065 4.346590 0.000000 6.117521 11.692977 11.531842 10.886342 11.070264 9.713644 10.995302 10.317006 11.992592 8.309420 9.699440 7.522261 8.304322 12.057038 10.746730 5.454656 3.937215 3.446814 3.442732 2.182277 2.181679 1.095827 12.113751 10.442915 11.739144 10.001482 13.044350 12.437482 8.002960 10.379806 7.912430 12.648906 11.336831 12.800074 10.618187 9.775736 11.407261 5.910604 5.937305 4.356804 4.345971 2.513325 2.514804 0.000000 0.3477047 0.1315674 0.0981188 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= 254 254 254 254 254 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 12876 LenP2D= 39774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.38D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.303079962853 -920.422268885386 -0.119188922532 -920.621529061920 -0.199260176535 -920.330974415444 0.290554646476 -920.633751242793 -0.302776827349 -920.665839459705 -0.032088216913 -920.666005693063 -0.000166233358 -920.666023118462 -0.000017425398 -920.666025602694 -0.000002484232 -920.666093389934 -0.000067787240 -920.666093653153 -0.000000263219 -920.666093653706 -0.000000000553 -920.666093789599 -0.000000135893 -920.666093796906 -0.000000007308 -920.666093797408 -0.000000000501 -920.666093797407 0.000000000000 -920.666093797449 -0.000000000042 -920.666093797 17 9.175271898626e+02 -5.455007440764e+03 1.960421790206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.92378628e-01 -3.60111954e-02 -1.67905252e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 7 7 6 6 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 1 1 1 0.031530631 -0.020839403 -0.008271685 -0.011694583 -0.032443215 -0.007806392 -0.004157967 0.007316476 0.005180854 -0.006993193 0.017285042 0.004458546 -0.002964200 0.004242222 0.003393370 0.014642130 0.011091054 0.000716268 -0.005648409 -0.007793061 0.008929857 0.001751527 -0.024657188 -0.006846298 -0.012359965 0.002342925 0.001376541 -0.015025308 0.006671308 0.003052584 0.002101071 -0.001045782 -0.000386279 -0.022411806 0.024969905 0.008751977 0.001919122 -0.026782095 -0.007142823 -0.010389220 0.003681864 0.001809723 -0.005924852 0.012169737 0.010760054 0.013098820 0.018415348 0.003138102 -0.020817774 -0.005970819 0.001262588 0.004960562 -0.001921683 0.011226065 0.002619292 0.004104158 -0.011567053 0.006942252 -0.002163774 0.010581877 0.004604307 0.003571148 -0.011158474 0.012759211 0.002322039 -0.000998038 -0.004940350 0.004108963 0.001920702 0.004665596 0.006059994 0.002023956 -0.004865302 -0.001353924 -0.002467502 0.012613452 -0.003164765 -0.008476532 -0.004371141 0.003515144 0.001734660 -0.002447519 -0.005572658 -0.001058029 0.005274830 0.005394400 0.000966582 -0.000049645 -0.007034800 -0.001804667 0.005566525 -0.000973569 -0.000742150 0.000186939 0.005550679 0.002647524 0.011431279 0.000913288 -0.010366629 -0.004080295 -0.003795772 -0.003379582 0.000687309 -0.005232016 0.003469918 0.014253446 -0.003484478 -0.004954332 -0.001561192 0.006061480 -0.002253463 -0.006520949 0.000745478 0.006257770 -0.007747061 0.003116624 -0.003728479 -0.004566126 -0.002231017 0.004679601 -0.005516048 0.000078689 -0.004170543 0.003978226 -0.000752131 0.005282634 0.002844292 0.002133680 -0.005693485 0.006622088 0.001350508 -0.000349313 0.032443215 0.009000682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -920.688988726351 -920.689032778203 -0.000044051852 -920.689409943425 -0.000377165222 -920.689410045029 -0.000000101604 -920.689410348726 -0.000000303697 -920.689410433154 -0.000000084428 -920.689410460879 -0.000000027725 -920.689410461424 -0.000000000544 -920.689410461524 -0.000000000100 -920.689410461560 -0.000000000036 -920.689410462 10 9.159507585591e+02 -5.391379721828e+03 1.929581037010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 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 V V V V V V V V V V V V V -18.782534 -14.038411 -13.984454 -9.954967 -9.952580 -9.930550 -9.926089 -9.915179 -9.911972 -9.906477 -9.906019 -9.905953 -9.904792 -9.904483 -9.902721 -9.902390 -9.900150 -9.898151 -9.897247 -9.896102 -9.895111 -9.892487 -0.959232 -0.891545 -0.829833 -0.776158 -0.759929 -0.724446 -0.701963 -0.674063 -0.671001 -0.659705 -0.646569 -0.631722 -0.618003 -0.587991 -0.560119 -0.545294 -0.531558 -0.522035 -0.516658 -0.498915 -0.483321 -0.459014 -0.458530 -0.434890 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2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13232 0.85936 0.94162 0.91508 1.06278 1.05599 1.31371 0.29989 0.24224 0.46954 1.15912 0.83118 0.82516 0.72177 0.97703 0.99409 1.15238 0.14029 0.14642 0.45418 1.15941 0.83093 0.83347 0.72927 1.12989 0.89344 0.98336 0.30176 0.06567 0.14904 1.17429 0.81399 0.74281 0.39028 0.88074 0.90161 0.83157 -0.18589 -0.15430 0.21292 1.17424 0.81414 0.72020 0.68265 0.93620 0.86318 0.88236 0.24213 0.12164 0.13008 1.17430 0.81375 0.74503 0.51511 0.91913 0.89388 0.81162 -0.06271 -0.16239 0.21471 1.17439 0.81415 0.73389 0.62711 0.93019 0.79022 0.89191 0.25270 0.02794 0.11516 1.17429 0.81396 0.75599 0.32058 0.82119 0.93409 0.84781 -0.03272 -0.04611 0.19840 1.17435 0.81415 0.75137 0.52569 0.94705 0.81681 0.83275 0.21694 0.09837 0.26674 1.17425 0.81398 0.73731 0.58373 0.90197 0.92853 0.82197 0.09280 0.21085 0.29565 1.17433 0.81415 0.74587 0.52778 0.90811 0.92850 0.79428 0.03075 0.14589 0.25432 1.17444 0.81397 0.77084 0.31427 0.76925 0.93450 0.83058 0.00219 -0.15506 0.19797 1.17434 0.81413 0.74679 0.56147 0.92870 0.89879 0.79896 0.09055 0.11152 0.25264 1.17431 0.81432 0.73459 0.68112 0.92859 0.91298 0.82878 0.21154 0.20539 0.12428 1.17430 0.81434 0.73369 0.68949 0.86342 0.90764 0.90335 0.16114 0.19427 0.17943 1.17436 0.81409 0.74143 0.67569 0.91654 0.72641 0.96210 0.11036 0.08470 0.18886 1.17439 0.81393 0.75494 0.42130 0.88958 0.92113 0.77451 -0.16333 -0.19130 0.19818 1.17439 0.81402 0.75158 0.56781 0.91576 0.93858 0.75731 0.03414 0.20897 0.23592 1.17438 0.81407 0.74988 0.55029 0.92425 0.91539 0.77543 0.11194 0.13848 0.25002 1.17442 0.81413 0.75568 0.51864 0.92307 0.92140 0.75721 0.04253 0.06939 0.24231 1.17442 0.81415 0.75538 0.51726 0.91411 0.92740 0.76122 -0.00533 0.12547 0.24305 1.17442 0.81417 0.75542 0.52778 0.93615 0.90396 0.76210 0.14339 -0.01331 0.23747 0.51141 0.26287 0.51422 0.27351 0.51618 0.25910 0.51177 0.29636 0.51500 0.21599 0.49450 0.20313 0.51623 0.23051 0.51490 0.25743 0.51213 0.24163 0.51336 0.26604 0.50885 0.30507 0.51382 0.25945 0.51550 0.25323 0.50801 0.31121 0.51328 0.26445 0.51055 0.27003 0.51286 0.27023 0.51260 0.21974 0.51629 0.25790 0.51616 0.25885 0.51636 0.25875 0.51604 0.25675 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N C C 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 H H H -0.292516 -0.401607 -0.076235 0.391963 -0.566817 0.137571 -0.357636 0.212510 -0.444213 -0.561025 -0.323996 0.347050 -0.377879 -0.615888 -0.621080 -0.394547 0.406674 -0.398465 -0.404145 -0.218798 -0.227134 -0.241546 0.225724 0.212276 0.224728 0.191871 0.269003 0.302368 0.253260 0.227668 0.246246 0.220603 0.186071 0.226728 0.231262 0.180783 0.222266 0.219427 0.216909 0.267661 0.225816 0.224986 0.224888 0.227214 0.00000 -6.41772188e-01 -4.65445693e-02 -7.78437309e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6312 -0.1183 -0.1979 1.6474 -118.2042 -111.2642 -137.7784 13.4403 2.4358 -2.2264 4.2114 11.1514 -15.3628 13.4403 2.4358 -2.2264 44.8833 -84.0290 -13.7685 -21.5012 -76.8715 -11.6819 -8.4587 -1.9858 -15.3809 1.9571 -9297.6628 -3415.4666 -411.4441 567.1386 51.0683 356.6003 146.7679 34.8204 165.7211 -2068.0662 -1896.5933 -745.2015 -62.0108 18.2137 14.5134 0 -920.6894105 6.194E-9 4.23E-6 3.1310474,8.2907965,-11.4218439,9.9925567,1.8109605,-1.6553077 C01 [X(C19H22N2O1)] -0.6417722 -0.0465446 -0.0778437 @ 0.000015936 0.000007492 -0.000003584 -0.000002228 -0.000001841 -0.000000349 -0.000002864 0.000002542 0.000004881 0.000001333 0.000004875 -0.000001395 -0.000000013 -0.000004674 0.000001266 -0.000007238 -0.000003229 -0.000000227 0.000008310 0.000001328 -0.000003406 0.000001954 0.000006790 0.000001927 -0.000000147 -0.000001221 -0.000004858 0.000011001 0.000000649 -0.000004507 0.000001481 -0.000003668 -0.000002370 -0.000023648 -0.000003735 0.000003701 0.000003267 0.000001460 -0.000005039 -0.000000439 0.000001410 0.000002926 0.000003000 -0.000002227 0.000002137 -0.000011022 0.000001223 -0.000001863 0.000007374 -0.000016967 -0.000001792 0.000005662 0.000000565 0.000000768 -0.000003242 0.000006882 -0.000001161 -0.000002540 -0.000000622 0.000001842 0.000003182 -0.000001410 0.000004573 -0.000002003 0.000001919 -0.000005371 -0.000000027 0.000000847 0.000002753 -0.000002276 0.000001728 0.000000014 -0.000001080 0.000000699 0.000002562 -0.000000843 0.000001954 0.000001812 0.000000024 0.000000117 0.000001297 -0.000001135 0.000000728 -0.000003454 -0.000001605 -0.000000672 0.000000781 -0.000003019 0.000000765 -0.000001778 -0.000001518 0.000000509 -0.000003178 0.000000638 0.000000617 0.000003394 0.000000242 0.000001389 0.000002239 -0.000000856 0.000001851 0.000001055 0.000000071 0.000001028 0.000004505 0.000000974 -0.000000340 0.000003152 0.000001292 -0.000001017 0.000001851 0.000003968 -0.000001150 0.000002424 0.000002136 -0.000001872 0.000002180 -0.000006146 -0.000000306 -0.000004640 0.000000653 -0.000001322 -0.000001679 0.000000342 -0.000000647 -0.000003262 0.000000436 -0.000000540 -0.000000320 0.000000612 -0.000001907 0.000000192 272.2160999999998 AuxInfo=1/0/N:14,15,22,20,21,18,19,13,11,5,7,10,9,16,17,4,12,6,8,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:44ONNC3CC3CC3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s2s6;s2s4;s6;s8;s1s10;s11s12;s3;s3;s1;s16;s17;s17;s18;s19;s20s21;s5;s5;s7;s7;s9;s2;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000059022 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:14,15,22,20,21,18,19,13,11,5,7,10,9,16,17,4,12,6,8,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:44ONNC3CC3CC3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s2s6;s2s4;s6;s8;s1s10;s11s12;s3;s3;s1;s16;s17;s17;s18;s19;s20s21;s5;s5;s7;s7;s9;s2;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4482.inp" -scrdir="/scratch/" chk=000059022-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 000059022 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 16 14 14 12 12 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000133 0.000045 0.094334 0.026077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.838182e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1625.1584990485 264 616 264 79 79 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:14,15,22,20,21,18,19,13,11,5,7,10,9,16,17,4,12,6,8,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:44ONNC3CC3CC3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s2s6;s2s4;s6;s8;s1s10;s11s12;s3;s3;s1;s16;s17;s17;s18;s19;s20s21;s5;s5;s7;s7;s9;s2;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.588404 0.000000 7.086929 6.010451 0.000000 5.114871 2.291147 3.866386 0.000000 5.775514 3.754943 2.531289 1.509262 0.000000 3.762587 2.284595 4.760845 1.453995 2.650811 0.000000 6.008629 4.619382 1.482963 2.546230 1.552203 3.378939 0.000000 4.204449 1.401051 5.994572 2.332811 3.801126 1.437219 4.555701 0.000000 6.020862 1.402530 4.844697 1.396969 2.598203 2.282835 3.567313 2.282260 0.000000 2.497797 3.627975 4.997384 2.637573 3.332451 1.423701 3.772731 2.472190 3.689790 0.000000 3.693417 2.559524 7.175215 3.684113 5.090017 2.492912 5.734729 1.413548 3.671113 2.888234 0.000000 1.412844 4.176464 6.345581 3.846950 4.720284 2.430177 5.109457 2.797710 4.644562 1.409153 2.464477 0.000000 2.381668 3.769430 7.308593 4.255539 5.444708 2.829920 5.946943 2.412974 4.641620 2.477539 1.404013 1.429059 0.000000 7.882158 6.932953 1.477840 4.975718 3.828513 5.782385 2.452849 6.930651 5.834251 5.968457 8.048421 7.219851 8.159424 0.000000 6.885590 6.767695 1.476689 4.493873 3.105941 5.161624 2.471932 6.537230 5.673961 5.064367 7.609028 6.369076 7.520345 2.441244 0.000000 1.464299 6.426379 6.616691 5.435883 5.717193 4.306212 5.791021 5.124626 6.571267 2.884420 4.915884 2.455848 3.726257 7.379253 6.156001 0.000000 2.428217 7.857806 7.925061 6.952818 7.199234 5.798239 7.207904 6.516371 8.072648 4.383686 6.118715 3.745039 4.800877 8.597883 7.333185 1.518202 0.000000 2.782589 8.325997 9.167607 7.754528 8.196123 6.473219 8.340473 6.939717 8.740915 5.130790 6.279307 4.174961 4.890795 9.885742 8.631998 2.559738 1.415518 0.000000 3.726643 8.934237 8.092307 7.775928 7.784925 6.768388 7.602920 7.642864 8.996088 5.349258 7.376807 4.947071 6.102729 8.630373 7.341126 2.533571 1.417437 2.443850 0.000000 4.184766 9.731157 10.376461 9.152757 9.539937 7.883986 9.630710 8.341592 10.153442 6.531709 7.630250 5.582196 6.233658 11.036421 9.751997 3.854014 2.452731 1.413488 2.819234 0.000000 4.865867 10.256769 9.439949 9.170849 9.188647 8.128475 8.999962 8.935735 10.373932 6.705339 8.557293 6.182257 7.225177 9.928454 8.629788 3.838533 2.457463 2.826541 1.412515 2.443748 0.000000 5.053473 10.618203 10.503934 9.791221 9.987513 8.621950 9.929341 9.247899 10.900365 7.215569 8.672145 6.451963 7.285182 11.062004 9.756755 4.358892 2.841389 2.453446 2.449001 1.413885 1.414440 0.000000 6.830247 4.098914 2.713654 2.163287 1.105521 3.525108 2.161667 4.468950 2.754186 4.368341 5.835399 5.732277 6.349161 3.991702 3.422535 6.786669 8.261428 9.246400 8.829765 10.588677 10.226098 11.035358 0.000000 5.466894 4.369435 2.808226 2.147710 1.107862 2.888732 2.190143 4.179152 3.364466 3.194321 5.335611 4.574767 5.477902 4.232231 2.813931 5.228258 6.653754 7.672526 7.186872 8.976157 8.563750 9.375818 1.775858 0.000000 6.550452 4.429509 2.103940 2.750271 2.166473 3.669518 1.106045 4.584273 3.393193 4.303920 5.791276 5.548133 6.183769 2.561292 3.399816 6.504572 7.932794 9.011052 8.382586 10.320611 9.777561 10.670147 2.502110 3.087104 0.000000 5.139145 4.742578 2.165688 2.792180 2.196436 3.119268 1.121873 4.362584 3.961549 3.146304 5.344615 4.380982 5.334005 2.844811 2.730254 4.865753 6.244382 7.400242 6.617925 8.666696 8.010064 8.940133 3.093035 2.549069 1.786368 0.000000 7.103381 2.175008 5.025146 2.247912 3.007342 3.351839 3.934419 3.309862 1.088832 4.739114 4.656224 5.731952 5.702256 5.957578 5.985121 7.608647 9.117518 9.813847 9.999683 11.225218 11.387867 11.950747 2.750896 3.862446 3.601892 4.559489 0.000000 6.328486 1.016960 6.904571 3.267491 4.686019 3.268499 5.532413 2.156682 2.158405 4.557680 2.925691 4.935551 4.284304 7.772314 7.727852 7.280292 8.668241 9.032881 9.797768 10.421611 11.091565 11.377185 4.904638 5.331912 5.230367 5.694964 2.558104 0.000000 2.798308 4.470011 4.384503 2.960651 3.131332 2.185641 3.386472 3.464931 4.238942 1.093776 3.981986 2.193623 3.477142 5.372009 4.212057 2.591401 4.090956 5.079460 4.823519 6.421223 6.221131 6.911188 4.207668 2.757948 4.137989 2.672877 5.199916 5.450488 0.000000 4.555166 2.910738 8.123483 4.529079 5.997206 3.492582 6.663319 2.198335 4.227884 3.983690 1.095509 3.457974 2.173536 8.960481 8.635025 5.871503 6.972194 6.974043 8.273761 8.265868 9.389639 9.390232 6.648374 6.310901 6.609385 6.328840 5.085536 2.892076 5.077454 0.000000 2.534878 4.713573 8.327055 5.349170 6.527011 3.923023 6.982794 3.419973 5.686081 3.446589 2.181078 2.169272 1.094088 9.131516 8.486791 3.996755 4.768093 4.557921 6.128388 5.791906 7.096172 6.957119 7.440515 6.520187 7.213592 6.305904 6.729337 5.095492 4.354945 2.522855 0.000000 8.787264 7.915644 2.122649 5.899170 4.625611 6.763458 3.406312 7.947723 6.750379 6.914043 9.088102 8.184884 9.177844 1.105159 2.668968 8.171569 9.325112 10.654511 9.238266 11.754181 10.488005 11.685317 4.637357 4.903491 3.580690 3.846737 6.790680 8.750687 6.236819 10.012850 10.151049 0.000000 7.458791 7.190551 2.181844 5.291188 4.304161 5.841494 2.802893 7.002146 6.246314 5.814425 7.978329 6.943677 7.937175 1.120662 2.787196 6.890713 8.010155 9.319113 7.953245 10.410263 9.209164 10.367884 4.707257 4.633318 2.954421 2.742243 6.524551 8.054601 5.176175 8.910888 8.837018 1.799110 0.000000 8.308170 6.708464 2.122339 4.990929 4.022815 5.894998 2.678324 6.877141 5.614797 6.289168 8.032867 7.519034 8.301600 1.104584 3.395820 7.974972 9.252443 10.484017 9.387484 11.680090 10.707827 11.787720 4.055514 4.670623 2.308640 3.208159 5.607892 7.454282 5.861692 8.858299 9.285550 1.787652 1.799758 0.000000 6.641639 6.445541 2.130680 4.160859 2.772808 4.836801 2.738539 6.214892 5.354757 4.765154 7.296071 6.087329 7.224937 3.399758 1.102959 5.950286 7.158571 8.387178 7.275448 9.532214 8.569101 9.618084 3.042792 2.161166 3.764572 3.067877 5.684084 7.408335 3.932008 8.321428 8.202031 3.652504 3.819146 4.230306 0.000000 6.259116 6.986495 2.175744 4.767538 3.586654 5.134754 2.800427 6.543748 6.055176 4.753134 7.459817 5.932790 7.181965 2.794551 1.121899 5.394335 6.469099 7.816378 6.366800 8.877607 7.632282 8.803104 4.168539 3.219911 3.750298 2.586813 6.527504 7.978278 3.793995 8.520207 8.072340 3.129785 2.675767 3.811891 1.801081 0.000000 7.910019 7.781635 2.118618 5.512509 4.066417 6.251424 3.418485 7.616054 6.625104 6.159232 8.708327 7.451404 8.620390 2.648326 1.104758 7.090931 8.176555 9.507382 8.046433 10.561003 9.266915 10.459142 4.181430 3.777949 4.211803 3.754406 6.828657 8.721075 5.280343 9.729176 9.579714 2.395550 3.082413 3.646060 1.781784 1.800799 0.000000 2.109367 6.316809 6.280371 5.130722 5.275903 4.146077 5.549562 5.100999 6.323864 2.787618 5.080754 2.712231 4.037980 7.210870 5.678887 1.112847 2.172339 3.144995 2.988553 4.380488 4.269500 4.838365 6.284372 4.615228 6.383465 4.762853 7.318856 7.209807 2.308970 6.080444 4.455528 7.936730 6.856999 7.870166 5.306050 5.016211 6.588969 0.000000 2.119673 6.391753 5.899451 5.204241 5.338038 4.214204 5.134992 5.169128 6.402003 2.848145 5.139147 2.759865 4.084213 6.508625 5.498080 1.110763 2.172310 3.397339 2.714931 4.576544 4.098267 4.862069 6.429854 4.952447 5.816491 4.119366 7.400881 7.287918 2.359028 6.136795 4.487081 7.305224 5.928270 7.108943 5.473687 4.653105 6.418813 1.797010 0.000000 2.405963 7.715871 9.280439 7.413335 8.036968 6.056351 8.318126 6.326428 8.270797 4.824049 5.522797 3.683402 4.141659 10.069498 8.866405 2.757622 2.166869 1.093600 3.429832 2.186517 3.920016 3.448838 9.066071 7.576241 8.924244 7.429202 9.351802 8.345571 4.996937 6.122790 3.677679 10.902614 9.572382 10.584922 8.559934 8.142133 9.808894 3.301646 3.699841 0.000000 4.100104 8.855855 7.309481 7.468856 7.291333 6.620032 6.968703 7.644960 8.758163 5.244739 7.569965 5.120537 6.400557 7.771748 6.497775 2.732403 2.182615 3.440159 1.097832 3.917018 2.175401 3.440955 8.311533 6.692989 7.778928 5.995844 9.709990 9.771788 4.542235 8.536732 6.592512 8.314251 7.071337 8.582388 6.523789 5.476041 7.134731 3.048470 2.530333 4.336879 0.000000 4.813965 10.231559 11.327726 9.852134 10.347645 8.528985 10.515290 8.839727 10.766773 7.236646 7.994578 6.164598 6.611576 12.018045 10.742003 4.733006 3.442907 2.175537 3.915232 1.096019 3.438033 2.178728 11.385975 9.801749 11.172496 9.566690 11.845989 10.849381 7.243767 8.513301 6.017642 12.764653 11.408239 12.626175 10.482680 9.897593 11.575881 5.239920 5.521155 2.517446 5.013002 0.000000 5.841150 11.105122 9.760430 9.879877 9.763744 8.925785 9.467140 9.816232 11.132179 7.511788 9.516703 7.108579 8.210874 10.152411 8.869372 4.708926 3.447748 3.922404 2.176368 3.438908 1.095885 2.180859 10.778321 9.119945 10.264627 8.485575 12.116766 11.970524 6.924261 10.379133 8.129155 10.620661 9.390960 10.984150 8.879559 7.833407 9.398297 5.072956 4.804598 5.015836 2.500066 4.346590 0.000000 6.117521 11.692977 11.531841 10.886343 11.070263 9.713644 10.995302 10.317005 11.992592 8.309419 9.699440 7.522260 8.304322 12.057038 10.746729 5.454656 3.937215 3.446814 3.442732 2.182277 2.181680 1.095827 12.113751 10.442914 11.739144 10.001481 13.044350 12.437482 8.002959 10.379806 7.912429 12.648906 11.336831 12.800074 10.618187 9.775736 11.407261 5.910603 5.937305 4.356803 4.345971 2.513325 2.514803 0.000000 C19H22N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:14,15,22,20,21,18,19,13,11,5,7,10,9,16,17,4,12,6,8,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:44ONNC3CC3CC3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s2s6;s2s4;s6;s8;s1s10;s11s12;s3;s3;s1;s16;s17;s17;s18;s19;s20s21;s5;s5;s7;s7;s9;s2;s10;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3477047 0.1315674 0.0981188 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= 15576 NPrTT= 79134 LenC2= 12876 LenP2D= 39774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.38D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 254 254 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.360020099384 -920.464707140725 -0.104687041341 -920.645347711405 -0.180640570680 -920.349145741361 0.296201970044 -920.656373826671 -0.307228085311 -920.689307491452 -0.032933664781 -920.689485966974 -0.000178475522 -920.689505297352 -0.000019330378 -920.689507836089 -0.000002538737 -920.689374950526 0.000132885563 -920.689375107485 -0.000000156960 -920.689375279787 -0.000000172302 -920.689375439723 -0.000000159936 -920.689375455419 -0.000000015696 -920.689375455968 -0.000000000550 -920.689375456060 -0.000000000092 -920.689375456049 0.000000000011 -920.689375456 17 9.159509071118e+02 -5.391379629063e+03 1.929580847446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135333. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 6.06D+02 1.44D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.67D+02 2.05D+00. 132 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 7.00D-01 6.49D-02. 132 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.58D-04 1.36D-03. 81 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 4.31D-08 1.41D-05. 9 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 3.45D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.42D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 620 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.531 -11.217 247.567 -7.695 -6.159 120.593 546.390 -14.631 455.964 -24.898 -21.997 195.620 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4001.100S 2017-05-28T02:20:15.000+02:00 -18.78255 -14.03842 -13.98445 -9.95497 -9.95259 -9.93056 -9.92609 -9.91517 -9.91196 -9.90648 -9.90601 -9.90597 -9.90479 -9.90448 -9.90272 -9.90239 -9.90016 -9.89814 -9.89726 -9.89612 -9.89511 -9.89248 -0.95924 -0.89155 -0.82983 -0.77615 -0.75994 -0.72445 -0.70196 -0.67406 -0.67100 -0.65971 -0.64657 -0.63172 -0.61800 -0.58799 -0.56012 -0.54529 -0.53156 -0.52203 -0.51666 -0.49893 -0.48333 -0.45901 -0.45853 -0.43490 -0.42038 -0.41919 -0.41664 -0.40877 -0.39806 -0.39240 -0.38848 -0.38711 -0.37694 -0.36927 -0.36868 -0.36283 -0.35141 -0.34435 -0.34329 -0.33938 -0.32418 -0.32012 -0.31859 -0.31073 -0.30696 -0.30428 -0.29801 -0.29701 -0.28814 -0.27279 -0.25243 -0.23784 -0.22240 -0.21622 -0.17962 -0.17149 -0.15520 -0.04105 -0.03573 -0.03295 0.00154 0.02828 0.05069 0.05867 0.07658 0.08654 0.09591 0.09908 0.09998 0.10698 0.11033 0.11517 0.12092 0.12345 0.13082 0.13368 0.13594 0.14624 0.14986 0.15321 0.15454 0.15950 0.16356 0.16653 0.17068 0.17719 0.18378 0.18645 0.19115 0.19405 0.19509 0.20354 0.21392 0.21537 0.22110 0.22350 0.23248 0.23895 0.24570 0.25025 0.25366 0.25707 0.26307 0.27237 0.27610 0.28371 0.28802 0.29475 0.29827 0.30117 0.30858 0.31133 0.32133 0.32740 0.33449 0.33946 0.34481 0.34794 0.35110 0.35688 0.35882 0.36191 0.36329 0.37032 0.37336 0.37967 0.38428 0.38785 0.39314 0.39396 0.40102 0.40749 0.40954 0.41387 0.41867 0.42177 0.42558 0.42788 0.43133 0.43486 0.43898 0.45335 0.45477 0.47348 0.48483 0.49152 0.49636 0.50538 0.51332 0.52499 0.53649 0.54825 0.56723 0.57435 0.58551 0.59006 0.60376 0.61367 0.61723 0.62974 0.63754 0.65751 0.66377 0.67247 0.68697 0.71210 0.72010 0.73792 0.76112 0.78068 0.80915 0.82800 0.83412 0.84694 0.84994 0.86901 0.87880 0.90463 0.91295 0.92211 0.92727 0.94016 0.94590 0.95577 0.96165 0.97618 0.98116 1.00521 1.01053 1.02606 1.04561 1.05297 1.05685 1.07205 1.08073 1.09157 1.10823 1.11591 1.12812 1.13443 1.14909 1.15550 1.17008 1.17221 1.21370 1.22485 1.25734 1.26359 1.26997 1.28925 1.29296 1.32369 1.34213 1.35066 1.40137 1.46211 1.47866 1.48605 1.51112 1.83602 22.31475 22.34593 22.51669 22.52779 22.53279 22.55820 22.57366 22.59763 22.59832 22.60859 22.61847 22.66097 22.66483 22.68162 22.68861 22.73166 22.75427 22.78035 22.81628 31.50186 31.53291 41.58102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N C C 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 H H H -0.292565 -0.401546 -0.076194 0.391990 -0.566767 0.137459 -0.357467 0.212455 -0.444269 -0.561013 -0.323901 0.347018 -0.377843 -0.615847 -0.621162 -0.394462 0.406826 -0.398625 -0.404131 -0.218836 -0.227101 -0.241557 0.225684 0.212256 0.224684 0.191814 0.269010 0.302371 0.253255 0.227664 0.246253 0.220598 0.186039 0.226706 0.231271 0.180781 0.222281 0.219409 0.216890 0.267661 0.225831 0.224992 0.224870 0.227218 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 22 O N N C C C C C C C C C C C C C C C C C C C -0.292565 -0.099175 -0.076194 0.391990 -0.128827 0.137459 0.059030 0.212455 -0.175259 -0.307758 -0.096236 0.347018 -0.131590 0.017495 0.013172 0.041836 0.406826 -0.130964 -0.178300 0.006157 -0.002231 -0.014339 0.00000 6.37582602e-01 -7.98389938e-02 8.61340566e-02 3.07530794e+02 -1.12169829e+01 2.47567069e+02 -7.69484012e+00 -6.15899277e+00 1.20593414e+02 -9.4809 -5.1083 -0.0005 -0.0003 0.0005 2.9124 6.2840 18.7506 20.2185 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.6526 18.5519 20.1530 33.4414 55.1143 59.6826 93.0657 101.8889 142.4908 152.3175 176.2290 199.8686 222.6970 227.2728 234.6611 246.2245 279.3996 306.0953 336.2224 372.1134 401.9105 418.2317 425.2005 430.8049 447.6810 469.9883 482.7674 489.7408 506.1708 576.7927 593.4680 608.5055 617.2070 648.4743 702.1078 710.3250 740.7016 747.6365 755.2895 783.5315 792.7423 804.8338 811.8863 824.6234 835.9483 843.8641 856.0990 911.5751 920.5232 934.1445 979.3713 989.7896 994.0150 995.7961 1007.2996 1013.5391 1018.9553 1027.6928 1032.9053 1056.6186 1059.5383 1083.9898 1088.4756 1095.3659 1124.8110 1134.3695 1156.3367 1171.4524 1184.5526 1187.4827 1205.1625 1220.0594 1224.5363 1244.5585 1253.0878 1260.9564 1292.7302 1294.2804 1306.3718 1313.9747 1322.2918 1357.5640 1366.3050 1389.7591 1396.2472 1416.3420 1428.5808 1439.5825 1440.4707 1458.7931 1461.0272 1462.1585 1470.4272 1471.5848 1475.7293 1477.6819 1478.7474 1485.8867 1486.5401 1561.2016 1594.6583 1595.8231 1618.7579 1632.9484 2832.7898 2836.2332 2857.4411 2924.0298 2978.0839 2981.6191 3017.1977 3022.8983 3028.2591 3052.4080 3076.3687 3086.0052 3111.6825 3126.5064 3135.9868 3140.3721 3156.5140 3158.2877 3169.1959 3173.9286 3219.4001 3616.7690 3.7744 4.2039 2.6425 4.9824 3.8270 4.1903 3.5099 2.3032 3.6020 5.1887 3.3944 2.8772 3.1019 1.4704 1.2989 2.0016 3.8241 3.8501 2.7310 4.0539 2.8416 3.5803 2.9088 3.0511 2.7572 2.9020 5.6773 1.2565 4.2218 4.5662 2.7152 5.2237 6.3471 3.5975 2.3492 4.3906 1.5768 2.9338 3.6999 1.4730 1.4440 1.5323 4.5655 4.0797 2.3703 2.5138 1.2503 1.4030 3.9614 1.3261 1.3786 6.1432 4.4757 1.3495 2.0158 2.4247 1.7478 2.1239 1.6613 2.6227 2.4891 1.5858 1.3018 1.5007 1.3150 1.2463 1.6776 1.0540 1.2452 2.2595 1.2613 1.7683 1.9650 2.7277 1.4513 2.4776 1.2493 1.9488 1.7418 1.5618 1.6613 1.7007 1.3579 4.3672 5.5424 1.1439 2.4786 2.1740 1.1627 1.1400 1.0790 2.0365 2.4744 1.0798 1.0682 1.6967 1.1619 1.0643 2.2020 6.2787 6.4838 6.1574 6.0544 7.1198 1.0647 1.0616 1.0594 1.0568 1.1028 1.0623 1.0719 1.0848 1.0728 1.1000 1.1008 1.1000 1.0874 1.0868 1.0891 1.0930 1.0908 1.0981 1.0956 1.0968 1.0983 1.0809 0.0000 0.0009 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