Gaussian 09 GINC-KIMIK2072 CBGUSER 000292928 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,17,18,13,15,14,16,9,11,10,12,19,20,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:42OON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;;;s5;s6;s5;s6;s7s9;s8s10;s7s11;s8s12;s1;s2;s3s7;s4s8;s17;s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29102.inp" -scrdir="/scratch/" chk=000292928.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292928 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 16 16 14 14 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 15.9949146 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 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 19 20 21 21 21 22 22 22 5 17 6 18 4 19 20 9 11 10 12 13 15 19 14 16 20 13 23 14 24 15 25 16 26 27 28 29 30 21 31 32 22 33 34 35 36 37 38 39 40 41 42 1.3704 1.4659 1.3704 1.4659 1.3561 1.3039 1.3039 1.4135 1.401 1.4135 1.401 1.4124 1.4039 1.4729 1.4124 1.4039 1.4729 1.3867 1.0874 1.3867 1.0874 1.3972 1.0841 1.3972 1.0841 1.0908 1.0907 1.0943 1.0943 1.5155 1.1034 1.1033 1.5155 1.1034 1.1033 1.1018 1.1018 1.0958 1.0993 1.0994 1.0958 1.0993 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 3 1 1 9 2 2 10 13 13 15 14 14 16 5 5 13 6 6 14 5 5 15 6 6 16 7 7 9 8 8 10 7 7 11 8 8 12 1 1 1 21 21 31 2 2 2 22 22 33 3 3 7 4 4 8 17 17 17 37 37 38 18 18 18 40 40 41 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 18 19 20 9 11 11 10 12 12 15 19 19 16 20 20 13 23 23 14 24 24 15 25 25 16 26 26 9 27 27 10 28 28 11 29 29 12 30 30 21 31 32 31 32 32 22 33 34 33 34 34 7 35 35 8 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.3298 118.331 121.6121 121.6125 112.8136 125.5918 121.5946 112.8131 125.5921 121.5948 119.4135 118.709 121.8772 119.416 118.711 121.8726 118.8012 119.3145 121.8843 118.8013 119.3149 121.8838 118.5756 121.7913 119.633 118.5757 121.7916 119.6326 120.696 119.8611 119.4428 120.6946 119.8622 119.4432 120.9189 119.5315 119.5497 120.9173 119.5315 119.5512 103.0443 108.3361 108.3347 112.9049 112.9134 110.8325 103.0444 108.336 108.3356 112.9044 112.9131 110.8324 119.6448 124.9948 115.3591 119.6393 125.0003 115.3591 111.4173 111.2753 111.266 108.122 108.1162 106.4368 111.4174 111.2753 111.266 108.1219 108.1161 106.4368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 5 5 5 18 18 6 6 6 19 4 4 3 3 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 15 15 19 19 13 13 19 19 13 13 15 15 16 16 20 20 14 14 20 20 14 14 16 16 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 5 5 17 17 17 6 6 18 18 18 4 19 19 20 20 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 9 11 21 31 32 10 12 22 33 34 20 7 35 8 36 13 23 13 23 15 25 15 25 14 24 14 24 16 26 16 26 9 27 9 27 11 29 11 29 3 35 3 35 10 28 10 28 12 30 12 30 4 36 4 36 7 27 7 27 8 28 8 28 7 29 7 29 8 30 8 30 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 179.9135 -0.0517 -179.9544 -60.1088 60.1909 179.9403 -0.0204 -179.9697 -60.1247 60.1755 109.5643 171.2366 -9.202 171.2337 -9.2067 -179.9478 -0.0069 0.019 179.9599 -179.9549 0.0732 0.0827 -179.8892 -179.9396 0.0019 0.0229 179.9644 -179.9611 0.0652 0.0814 -179.8923 0.1768 -179.9124 179.965 -0.1243 -0.072 179.8911 -179.8533 0.1099 168.1784 -11.424 -12.0389 168.3587 0.1739 -179.9194 179.9599 -0.1334 -0.0666 179.8989 -179.8456 0.1199 167.9619 -11.6389 -12.2576 168.1416 -0.1495 179.9394 179.9112 0.0002 -0.1511 179.9418 179.9089 0.0018 -0.0551 179.9818 179.9175 -0.0456 -0.0584 179.9761 179.9159 -0.0496 179.9623 -59.2882 59.2267 63.3178 -175.9328 -57.4178 -63.3909 57.3586 175.8736 179.963 -59.2876 59.2274 63.3187 -175.9319 -57.4169 -63.3892 57.3602 175.8753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 10289 LenP2D= 32274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.33D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00558 0.00561 0.00659 0.00820 0.00876 0.01125 0.01361 0.01715 0.01718 0.01754 0.01860 0.01968 0.02005 0.02013 0.02029 0.02052 0.02064 0.02070 0.02073 0.02084 0.02088 0.02095 0.02098 0.02104 0.02105 0.02130 0.02153 0.02156 0.02963 0.03244 0.04248 0.05460 0.05502 0.05695 0.05717 0.05765 0.05782 0.05783 0.05890 0.10951 0.11010 0.13477 0.13566 0.14759 0.15808 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16012 0.16053 0.16272 0.21815 0.21948 0.21960 0.22000 0.22000 0.22385 0.22770 0.22964 0.24000 0.24090 0.24942 0.25000 0.25000 0.25000 0.25001 0.25896 0.28764 0.29931 0.30802 0.31254 0.33076 0.33309 0.33315 0.33315 0.33483 0.33572 0.33753 0.33758 0.33761 0.33878 0.34022 0.34156 0.34320 0.34336 0.34548 0.34726 0.34774 0.35109 0.35121 0.35367 0.35400 0.35499 0.36192 0.36232 0.40156 0.40724 0.41404 0.41515 0.43745 0.43823 0.44196 0.44586 0.44956 0.45583 0.46469 0.47333 0.49883 0.50907 0.51318 0.66130 0.70067 RFO step: Lambda=-3.63227745D-08. 1 2 3 0.00210657 0.00000177 0.00000000 0.00000080 0.00000022 0.00000022 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 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 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 2.64349 2.79457 2.64349 2.79457 2.70459 2.49872 2.49872 2.68165 2.68860 2.68165 2.68860 2.69496 2.69013 2.76340 2.69496 2.69013 2.76340 2.65164 2.06746 2.65164 2.06746 2.65686 2.06718 2.65686 2.06718 2.07282 2.07282 2.06893 2.06893 2.88356 2.09609 2.09608 2.88356 2.09609 2.09608 2.08868 2.08868 2.08845 2.08481 2.08481 2.08845 2.08481 2.08481 2.06161 2.06160 1.94869 1.94869 2.01479 2.17295 2.09544 2.01479 2.17295 2.09544 2.06535 2.08729 2.13055 2.06535 2.08729 2.13055 2.09005 2.07006 2.12307 2.09005 2.07006 2.12308 2.08709 2.11159 2.08451 2.08709 2.11159 2.08451 2.11407 2.08379 2.08532 2.11407 2.08379 2.08532 2.11437 2.06335 2.10547 2.11437 2.06335 2.10547 1.86355 1.90782 1.90773 1.94363 1.94381 1.89673 1.86354 1.90782 1.90773 1.94363 1.94382 1.89673 2.12838 2.09535 2.05945 2.12838 2.09535 2.05945 1.92040 1.93187 1.93178 1.89391 1.89386 1.89102 1.92040 1.93187 1.93178 1.89391 1.89386 1.89102 -3.13963 0.00204 3.13945 -1.03923 1.03477 -3.13962 0.00205 3.13943 -1.03925 1.03476 3.14080 -3.14111 -0.00002 -3.14122 0.00002 -3.14158 0.00010 -0.00006 -3.14157 3.14156 0.00003 0.00005 -3.14148 -3.14158 0.00010 -0.00006 -3.14157 3.14157 0.00003 0.00006 -3.14148 0.00007 3.14155 -3.14140 0.00008 -0.00007 -3.14156 3.14139 -0.00009 3.14149 0.00038 0.00002 -3.14108 0.00008 3.14156 -3.14138 0.00009 -0.00009 -3.14155 3.14137 -0.00009 3.14155 0.00031 0.00009 -3.14115 0.00000 -3.14149 3.14150 0.00002 -0.00001 -3.14149 3.14149 0.00002 0.00001 3.14149 3.14155 -0.00016 0.00002 3.14148 3.14155 -0.00017 3.14110 -1.04892 1.04804 1.05966 -3.13036 -1.03340 -1.06065 1.03252 3.12948 3.14110 -1.04891 1.04805 1.05966 -3.13035 -1.03339 -1.06065 1.03253 3.12949 -0.00001 0.00002 -0.00001 0.00002 -0.00008 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -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 0.00001 -0.00001 0.00000 0.00001 -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 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -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 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -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 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00004 -0.00004 0.00003 0.00004 0.00003 0.00004 0.00004 0.00001 0.00002 0.00004 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00005 0.00002 0.00005 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00003 0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 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0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00065 -0.00061 0.00091 0.00090 0.00092 -0.00065 -0.00061 0.00092 0.00091 0.00093 0.00101 -0.00041 0.00012 -0.00021 0.00007 0.00004 0.00004 0.00000 0.00001 -0.00005 -0.00012 -0.00001 -0.00008 0.00004 0.00004 0.00000 0.00001 -0.00005 -0.00012 -0.00001 -0.00008 -0.00007 -0.00005 -0.00006 -0.00003 0.00006 0.00001 0.00005 0.00000 0.00035 -0.00017 0.00036 -0.00016 -0.00009 -0.00005 -0.00008 -0.00004 0.00008 0.00001 0.00006 0.00000 0.00023 -0.00004 0.00025 -0.00003 0.00004 0.00001 0.00003 0.00001 0.00005 0.00001 0.00004 0.00001 -0.00002 0.00003 0.00004 0.00010 -0.00003 0.00004 0.00004 0.00010 0.00008 0.00007 0.00008 0.00019 0.00017 0.00019 0.00012 0.00010 0.00011 0.00008 0.00006 0.00008 0.00019 0.00017 0.00018 0.00011 0.00010 0.00011 -0.00003 0.00006 -0.00003 0.00006 -0.00016 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 0.00000 -0.00005 0.00003 0.00000 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00009 -0.00009 -0.00002 0.00005 -0.00003 -0.00003 0.00005 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00001 0.00003 -0.00001 0.00003 -0.00003 -0.00004 0.00002 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00050 -0.00041 0.00098 0.00098 0.00100 -0.00049 -0.00040 0.00099 0.00099 0.00101 0.00125 -0.00048 0.00021 -0.00025 0.00014 0.00011 0.00006 0.00003 -0.00003 -0.00011 -0.00010 -0.00001 0.00000 0.00011 0.00006 0.00002 -0.00003 -0.00011 -0.00010 -0.00001 0.00000 -0.00003 0.00003 -0.00014 -0.00008 0.00004 -0.00006 0.00016 0.00005 0.00041 -0.00026 0.00029 -0.00038 -0.00005 0.00002 -0.00016 -0.00009 0.00005 -0.00006 0.00017 0.00005 0.00027 -0.00011 0.00015 -0.00023 0.00000 -0.00006 0.00005 -0.00001 0.00001 -0.00006 0.00006 -0.00001 -0.00002 0.00009 -0.00003 0.00007 -0.00003 0.00009 -0.00004 0.00008 0.00009 0.00007 0.00010 0.00014 0.00011 0.00014 0.00009 0.00006 0.00009 0.00009 0.00006 0.00010 0.00014 0.00011 0.00014 0.00009 0.00006 0.00009 2.64346 2.79463 2.64346 2.79463 2.70444 2.49872 2.49872 2.68167 2.68862 2.68167 2.68862 2.69498 2.69013 2.76335 2.69498 2.69013 2.76335 2.65163 2.06747 2.65163 2.06747 2.65687 2.06718 2.65687 2.06718 2.07282 2.07282 2.06894 2.06894 2.88354 2.09609 2.09607 2.88354 2.09609 2.09607 2.08870 2.08870 2.08844 2.08481 2.08482 2.08844 2.08481 2.08482 2.06162 2.06162 1.94861 1.94861 2.01477 2.17300 2.09541 2.01477 2.17300 2.09541 2.06534 2.08729 2.13055 2.06534 2.08729 2.13055 2.09007 2.07004 2.12307 2.09007 2.07004 2.12307 2.08710 2.11162 2.08447 2.08710 2.11162 2.08447 2.11407 2.08379 2.08532 2.11407 2.08379 2.08532 2.11437 2.06335 2.10547 2.11437 2.06335 2.10547 1.86351 1.90778 1.90775 1.94367 1.94380 1.89676 1.86352 1.90778 1.90775 1.94366 1.94381 1.89676 2.12838 2.09536 2.05944 2.12838 2.09536 2.05944 1.92037 1.93188 1.93180 1.89391 1.89387 1.89103 1.92037 1.93188 1.93179 1.89391 1.89387 1.89103 -3.14013 0.00163 3.14043 -1.03825 1.03577 -3.14012 0.00165 3.14042 -1.03826 1.03576 -3.14114 -3.14159 0.00019 -3.14147 0.00016 -3.14146 0.00016 -0.00003 -3.14159 3.14146 -0.00007 0.00004 -3.14148 -3.14147 0.00016 -0.00004 3.14159 3.14146 -0.00006 0.00004 -3.14148 0.00004 3.14158 -3.14154 0.00000 -0.00004 3.14157 3.14155 -0.00003 -3.14129 0.00012 0.00032 -3.14146 0.00004 3.14158 -3.14154 0.00000 -0.00003 3.14157 3.14155 -0.00004 -3.14137 0.00019 0.00024 -3.14138 -0.00001 -3.14155 3.14155 0.00001 0.00000 -3.14155 3.14155 0.00001 -0.00001 3.14158 3.14152 -0.00009 -0.00001 3.14158 3.14151 -0.00008 3.14119 -1.04885 1.04814 1.05979 -3.13024 -1.03325 -1.06056 1.03258 3.12957 3.14119 -1.04884 1.04814 1.05980 -3.13024 -1.03325 -1.06056 1.03259 3.12958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000008 0.008478 0.002107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.641410e-08 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 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 19 20 21 21 21 22 22 22 5 17 6 18 4 19 20 9 11 10 12 13 15 19 14 16 20 13 23 14 24 15 25 16 26 27 28 29 30 21 31 32 22 33 34 35 36 37 38 39 40 41 42 1.3989 1.4788 1.3989 1.4788 1.4312 1.3223 1.3223 1.4191 1.4227 1.4191 1.4227 1.4261 1.4236 1.4623 1.4261 1.4236 1.4623 1.4032 1.0941 1.4032 1.0941 1.406 1.0939 1.406 1.0939 1.0969 1.0969 1.0948 1.0948 1.5259 1.1092 1.1092 1.5259 1.1092 1.1092 1.1053 1.1053 1.1052 1.1032 1.1032 1.1052 1.1032 1.1032 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 4 3 1 1 9 2 2 10 13 13 15 14 14 16 5 5 13 6 6 14 5 5 15 6 6 16 7 7 9 8 8 10 7 7 11 8 8 12 1 1 1 21 21 31 2 2 2 22 22 33 3 3 7 4 4 8 17 17 17 37 37 38 18 18 18 40 40 41 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 18 19 20 9 11 11 10 12 12 15 19 19 16 20 20 13 23 23 14 24 24 15 25 25 16 26 26 9 27 27 10 28 28 11 29 29 12 30 30 21 31 32 31 32 32 22 33 34 33 34 34 7 35 35 8 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.1214 118.1211 111.6519 111.6519 115.4391 124.5011 120.0599 115.4392 124.5009 120.06 118.3358 119.5928 122.0714 118.3358 119.5928 122.0713 119.7513 118.6055 121.6432 119.7513 118.6055 121.6432 119.5812 120.9852 119.4336 119.5812 120.9851 119.4337 121.1274 119.3924 119.4802 121.1274 119.3924 119.4802 121.1443 118.2213 120.6343 121.1443 118.2214 120.6343 106.7733 109.3098 109.305 111.3619 111.3722 108.6748 106.7732 109.3099 109.3048 111.3618 111.3724 108.6749 121.9472 120.055 117.9978 121.9472 120.055 117.9978 110.031 110.6881 110.6828 108.5132 108.5104 108.3473 110.031 110.6882 110.6828 108.5132 108.5104 108.3473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 5 5 5 18 18 6 6 6 19 4 4 3 3 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 15 15 19 19 13 13 19 19 13 13 15 15 16 16 20 20 14 14 20 20 14 14 16 16 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 5 17 17 17 6 6 18 18 18 4 19 19 20 20 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 9 11 21 31 32 10 12 22 33 34 20 7 35 8 36 13 23 13 23 15 25 15 25 14 24 14 24 16 26 16 26 9 27 9 27 11 29 11 29 3 35 3 35 10 28 10 28 12 30 12 30 4 36 4 36 7 27 7 27 8 28 8 28 7 29 7 29 8 30 8 30 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -179.8875 0.117 179.8772 -59.5434 59.2881 -179.887 0.1174 179.8763 -59.5444 59.2871 -180.0455 -179.9723 -0.0009 -179.9786 0.001 -179.9991 0.0058 -0.0034 -179.9985 179.9984 0.0018 0.0031 -179.9935 -179.9992 0.0057 -0.0034 180.0015 179.9986 0.0019 0.0032 -179.9935 0.004 179.9977 -179.9889 0.0048 -0.0043 180.0021 179.9885 -0.0051 -180.0061 0.022 0.0013 -179.9707 0.0047 179.9979 -179.9878 0.0054 -0.0049 180.0022 179.9875 -0.0054 -180.0024 0.0176 0.0053 -179.9747 -0.0002 -179.9939 179.9947 0.001 -0.0007 -179.9938 179.9943 0.0011 0.0008 179.9942 179.9974 -0.0092 0.001 179.9937 179.9978 -0.0095 179.9715 -60.0985 60.0484 60.7138 -179.3562 -59.2093 -60.7708 59.1592 179.3061 179.9719 -60.0981 60.0488 60.7142 -179.3558 -59.2089 -60.7706 59.1595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 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1.525913 10.882332 8.001952 18.790369 0.000000 2.561712 13.374742 5.865753 6.950686 2.167334 12.018638 3.464062 9.386178 1.094054 11.844046 3.443296 10.975706 2.185560 10.601690 3.921386 9.625207 4.038129 13.823517 4.680312 8.105987 4.766907 15.346344 0.000000 13.374747 2.561714 6.950687 5.865754 12.018641 2.167335 9.386179 3.464062 11.844047 1.094054 10.975709 3.443296 10.601690 2.185560 9.625210 3.921386 13.823536 4.038130 8.105988 4.680313 15.346362 4.766912 12.782403 0.000000 2.786566 12.682342 4.979106 6.410004 2.196200 11.290806 3.448880 8.447832 3.458889 10.614851 1.093904 10.690480 3.921923 9.216919 2.164462 9.300406 2.595763 13.557981 4.687459 6.985745 4.112117 14.982824 4.351941 11.296505 0.000000 12.682342 2.786561 6.410005 4.979107 11.290807 2.196199 8.447831 3.448881 10.614849 3.458889 10.690481 1.093904 9.216917 3.921924 9.300407 2.164463 13.557993 2.595746 6.985745 4.687460 14.982832 4.112099 11.296502 4.351941 11.389071 0.000000 4.546652 11.013296 4.024803 4.799861 3.433665 9.688837 2.184585 7.200435 2.164946 9.659710 3.924959 8.569464 1.096887 8.513986 3.442168 7.258924 5.870884 11.377502 2.705100 6.067404 6.947017 12.903153 2.517073 10.657053 5.018806 8.824996 0.000000 11.013302 4.546652 4.799862 4.024804 9.688842 3.433664 7.200437 2.184585 9.659712 2.164946 8.569468 3.924959 8.513987 1.096887 7.258927 3.442169 11.377521 5.870880 6.067405 2.705101 12.903172 6.947017 10.657054 2.517073 8.824999 5.018807 8.742257 0.000000 4.665791 10.180993 2.591094 3.997668 3.443548 8.789941 2.167761 5.947849 3.922297 8.128347 2.178088 8.219149 3.432615 6.735407 1.094833 6.840999 4.980254 11.071109 2.731563 4.486306 6.503344 12.486657 5.016150 8.843309 2.501415 8.959316 4.338029 6.408275 0.000000 10.180993 4.665787 3.997668 2.591093 8.789940 3.443547 5.947848 2.167762 8.128344 3.922297 8.219148 2.178088 6.735404 3.432615 6.840999 1.094833 11.071120 4.980239 4.486304 2.731564 12.486664 6.503330 8.843306 5.016151 8.959314 2.501416 6.408271 4.338030 6.583454 0.000000 2.121810 14.833340 7.064047 8.478733 2.753808 13.440328 5.170551 10.603776 4.075533 12.804230 2.846447 12.778834 5.098156 11.413067 4.189533 11.381784 1.109203 15.660783 6.556686 9.148472 2.189015 17.104060 4.506584 13.496756 2.350516 13.420291 6.102012 11.034052 4.730630 10.957224 0.000000 2.121744 14.828877 7.060805 8.475186 2.751931 13.436004 5.167517 10.599878 4.073186 12.800111 2.844380 12.774531 5.095265 11.409172 4.186888 11.377685 1.109197 15.655881 6.553395 9.144848 2.189140 17.098821 4.504597 13.492655 2.349518 13.415906 6.099012 11.030381 4.728119 10.953179 1.802371 0.000000 14.833328 2.121811 8.478716 7.064040 13.440314 2.753809 10.603758 5.170552 12.804212 4.075536 12.778820 2.846443 11.413047 5.098158 11.381770 4.189531 15.660783 1.109203 9.148449 6.556690 17.104056 2.189015 13.496737 4.506588 13.420278 2.350508 11.034030 6.102015 10.957209 4.730628 15.437861 15.537841 0.000000 14.828851 2.121741 8.475166 7.060774 13.435979 2.751913 10.599856 5.167486 12.800084 4.073170 12.774508 2.844350 11.409146 5.095242 11.377663 4.186856 15.655868 1.109196 9.144831 6.553359 17.098805 2.189143 13.492626 4.504588 13.415882 2.349486 11.030354 6.098991 10.953160 4.728082 15.537828 15.428028 1.802371 0.000000 6.263983 8.593122 2.105691 2.432743 4.910313 7.257199 2.208516 4.780753 4.099254 7.232398 4.671874 6.174876 2.698409 6.125698 3.500519 4.837493 7.320019 9.024784 1.105283 3.744833 8.639697 10.546215 4.802010 8.244004 5.628572 6.519404 2.438380 6.449483 3.825252 4.045537 7.341931 7.338412 8.728813 8.725355 0.000000 8.593127 6.263983 2.432743 2.105691 7.257202 4.910312 4.780754 2.208516 7.232400 4.099254 6.174879 4.671874 6.125698 2.698410 4.837495 3.500519 9.024801 7.320010 3.744834 1.105283 10.546231 8.639692 8.244005 4.802011 6.519405 5.628573 6.449483 2.438381 4.045539 3.825252 8.728833 8.725380 7.341928 7.338387 4.319258 0.000000 3.384935 17.171928 9.355698 10.773899 4.600042 15.775659 7.332410 12.931461 5.765946 15.136680 5.033340 15.095520 7.018872 13.740262 6.436697 13.692248 2.169113 17.988266 8.770697 11.470575 1.105159 19.439624 5.833096 15.819344 4.524810 15.715065 7.927831 13.339595 7.010705 13.232637 2.534755 2.535273 17.803489 17.798031 9.484173 11.043561 0.000000 2.664584 16.877915 9.020330 10.386725 3.996719 15.481997 6.797846 12.665567 4.877347 14.973705 4.821610 14.683252 6.217397 13.602999 6.176299 13.281632 2.176004 17.583190 8.249532 11.228852 1.103234 19.065978 4.716548 15.737344 4.657588 15.211190 6.995461 13.322817 6.943051 12.715657 3.105718 2.533960 17.394972 17.296786 8.815209 10.947296 1.792423 0.000000 2.664088 16.881391 9.022428 10.389145 3.997484 15.485307 6.799623 12.668411 4.878612 14.976855 4.822504 14.686493 6.219103 13.605912 6.177718 13.284646 2.175937 17.587048 8.251613 11.231403 1.103236 19.070182 4.717642 15.740531 4.657966 15.214508 6.997345 13.325571 6.944486 12.718591 2.534043 3.105753 17.305888 17.393571 8.817526 10.949728 1.792393 1.788994 0.000000 17.171911 3.384933 10.773884 9.355682 15.775642 4.600036 12.931442 7.332399 15.136658 5.765944 15.095505 5.033325 13.740239 7.018867 13.692233 6.436682 17.988262 2.169113 11.470556 8.770686 19.439616 1.105159 15.819319 5.833100 15.715051 4.524789 13.339570 7.927829 13.232625 7.010686 17.803488 17.798040 2.534757 2.535274 11.043539 9.484164 20.128647 19.686332 19.690725 0.000000 16.877905 2.664579 10.386717 9.020313 15.481986 3.996708 12.665558 6.797829 14.973691 4.877339 14.683243 4.821592 13.602985 6.217386 13.281624 6.176280 17.583193 2.176004 11.228846 8.249512 19.065979 1.103234 15.737327 4.716545 15.211182 4.657567 13.322801 6.995452 12.715653 6.943029 17.394976 17.296802 3.105718 2.533965 10.947283 8.815198 19.686340 19.317764 19.404630 1.792423 0.000000 16.881390 2.664090 10.389139 9.022429 15.485303 3.997487 12.668402 6.799630 14.976846 4.878623 14.686491 4.822501 13.605901 6.219114 13.284643 6.177718 17.587061 2.175937 11.231390 8.251624 19.070192 1.103236 15.740520 4.717658 15.214508 4.657955 13.325555 6.997360 12.718590 6.944484 17.305902 17.393597 2.534040 3.105755 10.949716 8.817534 19.690743 19.404639 19.326219 1.792393 1.788994 0.000000 1.6558673 0.0548473 0.0531614 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= 232 232 232 232 233 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 10173 LenP2D= 31959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.57D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 230 230 231 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -956.204645542755 -956.302473475764 -0.097827933009 -956.406038840601 -0.103565364836 -955.936963101909 0.469075738692 -956.491443161576 -0.554480059668 -956.532290219572 -0.040847057996 -956.537464019833 -0.005173800261 -956.537798421000 -0.000334401166 -956.537823694524 -0.000025273524 -956.537829432826 -0.000005738302 -956.537952276025 -0.000122843199 -956.537955079110 -0.000002803084 -956.537949492952 0.000005586158 -956.537956045154 -0.000006552202 -956.537956288135 -0.000000242982 -956.537956288817 -0.000000000682 -956.537956288807 0.000000000011 -956.537956288853 -0.000000000046 -956.537956289 18 9.526662802580e+02 -5.228145769302e+03 1.819015055769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.93380816e-04 -9.32357346e-04 3.74485274e-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 8 8 7 7 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 0.013189517 -0.000034602 -0.000414839 -0.013187525 0.000043756 -0.000423563 -0.001197314 -0.002346657 0.004530935 0.001208615 0.002350932 0.004531539 0.000998196 0.008662519 -0.011644173 -0.000997608 -0.008656514 -0.011634659 -0.016465642 0.003746751 -0.004890019 0.016468085 -0.003759415 -0.004867464 -0.000268348 -0.000712161 0.000892830 0.000271527 0.000710372 0.000887207 -0.002413836 -0.002656033 0.003397072 0.002398956 0.002665159 0.003393834 -0.003388815 0.004992663 -0.004546674 0.003376451 -0.005015973 -0.004528168 -0.003722973 -0.007275890 0.008534926 0.003726462 0.007274368 0.008517170 0.002526132 0.005538437 -0.007220543 -0.002518932 -0.005542472 -0.007218096 0.020532181 0.001029006 -0.002271809 -0.020540941 -0.001024790 -0.002282158 0.008197155 -0.001996931 0.002251467 -0.008199186 0.002000675 0.002244491 0.003659407 0.001131013 -0.001645106 -0.003660288 -0.001128906 -0.001647857 0.002946637 -0.003511241 0.004709922 -0.002948962 0.003509455 0.004709942 -0.002436565 0.002321974 -0.002826141 0.002438174 -0.002326632 -0.002824693 -0.001953472 0.000759906 -0.001052386 0.001955150 -0.000759988 -0.001044111 0.000979490 -0.002351632 0.004678738 0.000900363 -0.004005696 0.003439826 -0.000982450 0.002353659 0.004677817 -0.000898627 0.004005643 0.003436665 -0.006837376 0.000565113 0.000057381 0.006846559 -0.000556833 0.000041771 0.003346012 -0.003439781 0.004317014 -0.001591799 -0.002795405 -0.002416001 -0.001388725 0.003093654 0.002124138 -0.003346647 0.003442759 0.004313928 0.001595639 0.002793937 -0.002415979 0.001385323 -0.003094201 0.002125826 0.020540941 0.005347201 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.553518664196 -956.553536487939 -0.000017823743 -956.553536512462 -0.000000024523 -956.553536534855 -0.000000022392 -956.553536569751 -0.000000034896 -956.553536571925 -0.000000002175 -956.553536572023 -0.000000000098 -956.553536572038 -0.000000000015 -956.553536572 8 9.518233610517e+02 -5.190387339661e+03 1.800680974649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -18.795305 -18.795305 -14.008035 -14.008014 -9.969695 -9.969694 -9.960934 -9.960934 -9.928244 -9.928240 -9.912244 -9.912243 -9.911642 -9.911642 -9.910039 -9.910038 -9.907927 -9.907926 -9.905750 -9.905749 -9.897058 -9.897058 -0.971168 -0.971167 -0.894830 -0.790338 -0.779838 -0.757366 -0.714250 -0.708010 -0.683643 -0.682437 -0.675450 -0.658914 -0.595192 -0.583803 -0.572184 -0.562261 -0.546285 -0.534219 -0.512316 -0.494137 -0.483981 -0.479922 -0.452797 -0.442073 -0.434071 -0.434070 -0.412790 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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 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 N 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 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 1.13234 0.85933 0.94596 0.90727 1.01836 1.10824 1.29992 0.22721 0.29277 0.46874 1.13234 0.85933 0.94596 0.90727 1.01836 1.10824 1.29992 0.22721 0.29277 0.46874 1.15996 0.83005 0.90182 0.82387 0.85679 1.13770 0.85041 -0.00578 0.23867 0.29782 1.15996 0.83005 0.90182 0.82387 0.85679 1.13770 0.85041 -0.00578 0.23867 0.29782 1.17449 0.81403 0.77962 0.30169 0.76399 0.96281 0.79638 -0.02486 -0.10980 0.19830 1.17449 0.81403 0.77962 0.30169 0.76399 0.96281 0.79638 -0.02486 -0.10980 0.19830 1.17433 0.81400 0.75586 0.41303 0.90595 0.91585 0.79520 -0.10846 -0.31238 0.22050 1.17433 0.81400 0.75586 0.41303 0.90595 0.91585 0.79520 -0.10846 -0.31238 0.22050 1.17434 0.81411 0.74848 0.55018 0.92930 0.91565 0.78624 0.07686 0.12813 0.24737 1.17434 0.81411 0.74848 0.55018 0.92930 0.91565 0.78624 0.07686 0.12813 0.24737 1.17431 0.81412 0.74569 0.53166 0.92015 0.92045 0.79825 0.01335 0.13791 0.28721 1.17431 0.81412 0.74569 0.53166 0.92015 0.92045 0.79825 0.01335 0.13791 0.28721 1.17441 0.81404 0.75405 0.55094 0.92311 0.93391 0.74688 0.08013 0.12476 0.25042 1.17441 0.81404 0.75405 0.55094 0.92311 0.93391 0.74688 0.08013 0.12476 0.25042 1.17440 0.81396 0.75234 0.58688 0.92792 0.94066 0.73422 0.10238 0.12592 0.21787 1.17440 0.81396 0.75234 0.58688 0.92792 0.94066 0.73422 0.10238 0.12592 0.21787 1.17442 0.81421 0.74804 0.60982 0.87165 0.74291 0.96497 0.06127 0.07991 0.17872 1.17442 0.81421 0.74804 0.60982 0.87166 0.74291 0.96497 0.06127 0.07991 0.17872 1.17446 0.81398 0.77561 0.51217 0.91868 0.92560 0.72814 0.09671 0.21121 0.22078 1.17446 0.81398 0.77561 0.51217 0.91868 0.92560 0.72814 0.09671 0.21121 0.22078 1.17422 0.81433 0.72520 0.69104 0.85672 0.92538 0.93776 0.11797 0.20505 0.23634 1.17422 0.81433 0.72520 0.69104 0.85672 0.92538 0.93776 0.11797 0.20505 0.23634 0.51161 0.23709 0.51161 0.23709 0.51631 0.23789 0.51631 0.23789 0.51493 0.25455 0.51493 0.25455 0.51125 0.21919 0.51125 0.21919 0.51453 0.27411 0.51452 0.27411 0.51453 0.27411 0.51452 0.27411 0.51031 0.25182 0.51031 0.25182 0.50747 0.28403 0.50833 0.25872 0.50832 0.25871 0.50747 0.28403 0.50833 0.25872 0.50832 0.25871 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 O O N N 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 -0.260147 -0.260145 -0.091319 -0.091319 0.343350 0.343351 0.426126 0.426126 -0.370675 -0.370675 -0.343098 -0.343098 -0.352654 -0.352654 -0.376552 -0.376553 -0.245926 -0.245927 -0.377333 -0.377334 -0.683997 -0.683997 0.251305 0.251304 0.245798 0.245798 0.230519 0.230519 0.269566 0.269566 0.211361 0.211370 0.211362 0.211370 0.237875 0.237875 0.208504 0.232954 0.232975 0.208504 0.232954 0.232975 0.00000 8.59601406e-06 1.16629300e-06 -4.82469538e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0123 0.0123 -78.2379 -115.0084 -136.0560 -22.5402 0.0108 -0.0059 31.5295 -5.2409 -26.2886 -22.5402 0.0108 -0.0059 -0.1639 0.1309 -71.1056 -0.0654 -0.0026 -14.2364 -0.0938 0.0496 -20.0176 -3.8692 -20013.1152 -881.2042 -194.5462 -1576.6680 -0.7983 104.2263 0.0702 -1.6781 0.0884 -3855.6858 -4173.7202 -212.5225 -0.2511 -0.5075 -2.2313 0 -956.5535366 8.386E-9 1.369E-5 23.4414269,-3.8964996,-19.5449273,-16.7580641,0.008017,-0.004389 C01 [X(C18H20N2O2)] 0.0000086 0.0000012 -0.0048247 @ -0.000018850 0.000022264 -0.000020942 0.000018847 -0.000022213 -0.000020733 -0.000073734 -0.000007115 0.000001073 0.000073804 0.000007138 0.000002076 0.000020076 -0.000010688 0.000010772 -0.000019932 0.000010130 0.000010556 -0.000029894 -0.000007322 0.000011673 0.000029905 0.000007365 0.000007346 -0.000010794 -0.000000059 0.000004132 0.000010774 0.000000204 0.000004787 -0.000006256 -0.000000357 -0.000000996 0.000006748 0.000000602 -0.000000573 0.000013734 0.000004931 -0.000001378 -0.000013572 -0.000004903 -0.000002414 0.000005064 -0.000000327 -0.000005603 -0.000004999 0.000000400 -0.000006795 0.000017940 -0.000032940 0.000009060 -0.000018668 0.000032600 0.000008795 0.000019368 0.000009192 -0.000026184 -0.000019524 -0.000009219 -0.000013912 -0.000007575 0.000004169 0.000000353 0.000007498 -0.000003803 0.000000250 0.000002646 -0.000001582 0.000001138 -0.000002651 0.000001602 0.000001330 -0.000007375 -0.000000429 0.000000374 0.000007762 0.000000197 0.000000453 0.000000589 -0.000001300 0.000001548 -0.000000584 0.000001328 0.000001422 -0.000001289 -0.000002658 0.000003575 0.000001352 0.000002604 0.000003795 -0.000009514 0.000004266 -0.000000818 0.000009133 0.000000722 -0.000000548 0.000009481 -0.000004251 -0.000000858 -0.000009481 -0.000000593 -0.000000539 -0.000000164 0.000002442 0.000010673 0.000000157 -0.000002419 0.000007385 -0.000002525 -0.000001740 -0.000001620 -0.000000145 -0.000004338 0.000001013 0.000001472 -0.000004048 0.000000465 0.000002414 0.000001730 -0.000001610 0.000000178 0.000004353 0.000001022 -0.000001417 0.000004067 0.000000455 276.2047999999998 AuxInfo=1/0/N:21,22,17,18,13,15,14,16,9,11,10,12,19,20,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:42OON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;;;s5;s6;s5;s6;s7s9;s8s10;s7s11;s8s12;s1;s2;s3s7;s4s8;s17;s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000292928 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:21,22,17,18,13,15,14,16,9,11,10,12,19,20,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:42OON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;;;s5;s6;s5;s6;s7s9;s8s10;s7s11;s8s12;s1;s2;s3s7;s4s8;s17;s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30101.inp" -scrdir="/scratch/" chk=000292928-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292928 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 16 16 14 14 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 15.9949146 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 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000070 0.000014 0.014582 0.004173 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.580136e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1481.3294517777 260 608 260 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 42 42 42 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 0 276.2047999999998 AuxInfo=1/0/N:21,22,17,18,13,15,14,16,9,11,10,12,19,20,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:42OON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;;;s5;s6;s5;s6;s7s9;s8s10;s7s11;s8s12;s1;s2;s3s7;s4s8;s17;s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.404949 0.000000 6.534137 7.879120 0.000000 7.879122 6.534134 1.431209 0.000000 1.398875 13.009402 5.144658 6.481268 0.000000 13.009403 1.398874 6.481267 5.144656 11.614657 0.000000 4.240554 10.206572 2.435784 3.673730 2.844621 8.818356 0.000000 10.206575 4.240553 3.673730 2.435784 8.818358 2.844620 6.067150 0.000000 2.382436 12.564184 4.897152 6.068409 1.419067 11.190167 2.464069 8.492173 0.000000 12.564187 2.382437 6.068409 4.897152 11.190169 1.419068 8.492173 2.464069 10.934669 0.000000 2.497136 12.171406 4.324066 5.740573 1.422745 10.772811 2.464447 7.934683 2.461825 10.215207 0.000000 12.171406 2.497133 5.740572 4.324065 10.772811 1.422744 7.934682 2.464447 10.215205 2.461826 10.062557 0.000000 3.679107 11.211289 3.714128 4.765189 2.441090 9.847273 1.426109 7.200622 1.403189 9.658786 2.828071 8.837823 0.000000 11.211294 3.679107 4.765190 3.714129 9.847276 2.441090 7.200623 1.426110 9.658787 1.403188 8.837826 2.828072 8.423491 0.000000 3.755841 10.769027 2.919077 4.339374 2.444554 9.370234 1.423556 6.534955 2.827627 8.838270 1.405953 8.658973 2.446931 7.471087 0.000000 10.769028 3.755838 4.339373 2.919077 9.370234 2.444553 6.534954 1.423556 8.838269 2.827628 8.658973 1.405952 7.471084 2.446932 7.256306 0.000000 1.478823 15.075344 7.224466 8.633250 2.468580 13.676911 5.163298 10.837307 3.742397 13.095024 2.904769 12.957296 4.908276 11.708465 4.309945 11.552189 0.000000 15.075331 1.478823 8.633237 7.224452 13.676898 2.468574 10.837292 5.163287 13.095007 3.742394 12.957284 2.904756 11.708447 4.908270 11.552176 4.309931 15.855689 0.000000 5.701579 8.784117 1.322264 2.278866 4.306696 7.404049 1.462327 4.710009 3.791058 7.164412 3.812342 6.481590 2.496378 5.929851 2.524990 5.086142 6.603173 9.381736 0.000000 8.784120 5.701578 2.278866 1.322264 7.404051 4.306695 4.710009 1.462327 7.164413 3.791058 6.481591 3.812342 5.929851 2.496379 5.086143 2.524991 9.381751 6.603162 3.440184 0.000000 2.412001 16.567219 8.699105 10.094015 3.729661 15.168356 6.544144 12.333640 4.782925 14.609806 4.401088 14.415174 6.089773 13.226171 5.798831 13.009223 1.525913 17.317966 8.001960 10.882345 0.000000 16.567209 2.412000 10.094005 8.699094 15.168345 3.729657 12.333628 6.544137 14.609791 4.782926 14.415165 4.401076 13.226156 6.089771 13.009214 5.798819 17.317970 1.525914 10.882333 8.001952 18.790369 0.000000 2.561712 13.374743 5.865754 6.950686 2.167334 12.018638 3.464062 9.386178 1.094054 11.844046 3.443295 10.975706 2.185560 10.601691 3.921386 9.625207 4.038129 13.823517 4.680312 8.105987 4.766907 15.346345 0.000000 13.374747 2.561714 6.950686 5.865753 12.018641 2.167335 9.386179 3.464062 11.844047 1.094053 10.975709 3.443296 10.601690 2.185560 9.625209 3.921387 13.823535 4.038130 8.105987 4.680313 15.346362 4.766913 12.782402 0.000000 2.786567 12.682342 4.979106 6.410004 2.196201 11.290806 3.448880 8.447831 3.458890 10.614850 1.093904 10.690480 3.921923 9.216919 2.164462 9.300406 2.595764 13.557980 4.687459 6.985745 4.112117 14.982824 4.351941 11.296504 0.000000 12.682343 2.786561 6.410005 4.979107 11.290806 2.196199 8.447831 3.448880 10.614849 3.458889 10.690481 1.093904 9.216917 3.921924 9.300407 2.164462 13.557992 2.595746 6.985745 4.687460 14.982832 4.112099 11.296502 4.351940 11.389071 0.000000 4.546652 11.013296 4.024803 4.799861 3.433665 9.688837 2.184585 7.200434 2.164947 9.659710 3.924959 8.569464 1.096888 8.513986 3.442169 7.258923 5.870884 11.377501 2.705100 6.067404 6.947018 12.903153 2.517073 10.657052 5.018807 8.824996 0.000000 11.013302 4.546653 4.799862 4.024804 9.688842 3.433665 7.200436 2.184585 9.659712 2.164946 8.569468 3.924959 8.513987 1.096887 7.258927 3.442169 11.377521 5.870879 6.067405 2.705101 12.903172 6.947018 10.657054 2.517073 8.824998 5.018807 8.742257 0.000000 4.665791 10.180994 2.591094 3.997669 3.443548 8.789941 2.167761 5.947850 3.922297 8.128348 2.178088 8.219149 3.432615 6.735408 1.094833 6.841000 4.980254 11.071110 2.731563 4.486306 6.503344 12.486658 5.016150 8.843309 2.501415 8.959316 4.338029 6.408275 0.000000 10.180994 4.665787 3.997668 2.591093 8.789940 3.443546 5.947848 2.167761 8.128345 3.922298 8.219148 2.178088 6.735404 3.432615 6.840998 1.094833 11.071120 4.980239 4.486304 2.731563 12.486664 6.503330 8.843306 5.016150 8.959314 2.501416 6.408271 4.338030 6.583455 0.000000 2.121811 14.833341 7.064047 8.478733 2.753808 13.440328 5.170552 10.603776 4.075533 12.804230 2.846447 12.778834 5.098156 11.413067 4.189534 11.381785 1.109203 15.660783 6.556686 9.148472 2.189015 17.104061 4.506584 13.496755 2.350516 13.420291 6.102013 11.034052 4.730630 10.957224 0.000000 2.121744 14.828877 7.060805 8.475186 2.751931 13.436004 5.167517 10.599878 4.073186 12.800111 2.844379 12.774531 5.095264 11.409172 4.186889 11.377685 1.109197 15.655881 6.553395 9.144848 2.189140 17.098822 4.504597 13.492655 2.349519 13.415906 6.099012 11.030381 4.728118 10.953179 1.802371 0.000000 14.833328 2.121811 8.478716 7.064040 13.440314 2.753809 10.603757 5.170552 12.804212 4.075536 12.778820 2.846443 11.413047 5.098157 11.381769 4.189531 15.660782 1.109204 9.148448 6.556689 17.104055 2.189015 13.496737 4.506588 13.420278 2.350508 11.034029 6.102015 10.957210 4.730627 15.437860 15.537840 0.000000 14.828851 2.121741 8.475165 7.060774 13.435979 2.751913 10.599855 5.167486 12.800084 4.073171 12.774508 2.844350 11.409146 5.095242 11.377663 4.186855 15.655868 1.109196 9.144830 6.553359 17.098804 2.189144 13.492625 4.504588 13.415882 2.349486 11.030353 6.098991 10.953160 4.728082 15.537828 15.428028 1.802371 0.000000 6.263984 8.593122 2.105691 2.432742 4.910313 7.257199 2.208516 4.780753 4.099255 7.232398 4.671874 6.174876 2.698410 6.125698 3.500519 4.837493 7.320019 9.024784 1.105283 3.744833 8.639697 10.546215 4.802010 8.244003 5.628572 6.519404 2.438380 6.449482 3.825252 4.045537 7.341931 7.338412 8.728813 8.725354 0.000000 8.593127 6.263983 2.432743 2.105691 7.257203 4.910312 4.780754 2.208516 7.232400 4.099254 6.174879 4.671874 6.125698 2.698410 4.837495 3.500519 9.024801 7.320010 3.744834 1.105283 10.546232 8.639692 8.244005 4.802010 6.519406 5.628572 6.449482 2.438380 4.045540 3.825252 8.728833 8.725380 7.341927 7.338386 4.319257 0.000000 3.384934 17.171929 9.355698 10.773899 4.600042 15.775660 7.332410 12.931461 5.765946 15.136680 5.033340 15.095520 7.018872 13.740262 6.436697 13.692248 2.169114 17.988266 8.770697 11.470575 1.105159 19.439624 5.833096 15.819344 4.524811 15.715065 7.927832 13.339595 7.010705 13.232637 2.534755 2.535273 17.803489 17.798030 9.484173 11.043561 0.000000 2.664584 16.877916 9.020330 10.386725 3.996719 15.481997 6.797847 12.665567 4.877347 14.973706 4.821609 14.683252 6.217397 13.602999 6.176299 13.281632 2.176004 17.583190 8.249532 11.228852 1.103234 19.065979 4.716548 15.737344 4.657588 15.211190 6.995462 13.322817 6.943050 12.715657 3.105719 2.533960 17.394972 17.296786 8.815210 10.947297 1.792423 0.000000 2.664088 16.881392 9.022429 10.389145 3.997483 15.485307 6.799623 12.668411 4.878612 14.976855 4.822504 14.686493 6.219103 13.605913 6.177718 13.284646 2.175937 17.587047 8.251613 11.231403 1.103236 19.070182 4.717643 15.740530 4.657967 15.214508 6.997346 13.325570 6.944485 12.718592 2.534043 3.105753 17.305888 17.393570 8.817526 10.949729 1.792393 1.788995 0.000000 17.171912 3.384933 10.773884 9.355682 15.775642 4.600036 12.931443 7.332400 15.136659 5.765945 15.095505 5.033326 13.740240 7.018867 13.692234 6.436682 17.988263 2.169114 11.470557 8.770686 19.439616 1.105159 15.819319 5.833101 15.715052 4.524790 13.339570 7.927830 13.232626 7.010686 17.803488 17.798041 2.534757 2.535275 11.043539 9.484165 20.128648 19.686332 19.690726 0.000000 16.877905 2.664578 10.386717 9.020313 15.481986 3.996708 12.665558 6.797830 14.973692 4.877340 14.683244 4.821593 13.602985 6.217385 13.281624 6.176280 17.583193 2.176004 11.228846 8.249512 19.065979 1.103234 15.737327 4.716545 15.211182 4.657567 13.322801 6.995452 12.715653 6.943029 17.394976 17.296802 3.105719 2.533966 10.947283 8.815198 19.686341 19.317764 19.404630 1.792424 0.000000 16.881391 2.664090 10.389139 9.022429 15.485304 3.997488 12.668402 6.799631 14.976847 4.878623 14.686492 4.822501 13.605902 6.219114 13.284643 6.177718 17.587061 2.175938 11.231390 8.251625 19.070192 1.103236 15.740520 4.717658 15.214508 4.657955 13.325555 6.997360 12.718591 6.944484 17.305903 17.393597 2.534041 3.105756 10.949716 8.817534 19.690743 19.404639 19.326219 1.792394 1.788994 0.000000 C18H20N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:21,22,17,18,13,15,14,16,9,11,10,12,19,20,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:42OON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;;;s5;s6;s5;s6;s7s9;s8s10;s7s11;s8s12;s1;s2;s3s7;s4s8;s17;s18;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6558674 0.0548473 0.0531614 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= 14878 NPrTT= 75988 LenC2= 10173 LenP2D= 31959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.57D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 230 230 231 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -956.248631032303 -956.361468202309 -0.112837170007 -956.524291033930 -0.162822831620 -956.526507802624 -0.002216768694 -956.551830108780 -0.025322306156 -956.553334647684 -0.001504538904 -956.553503683505 -0.000169035821 -956.553523790297 -0.000020106793 -956.553527669167 -0.000003878869 -956.553529725639 -0.000002056472 -956.553529292221 0.000000433418 -956.553530763614 -0.000001471393 -956.553530830170 -0.000000066556 -956.553530833844 -0.000000003674 -956.553530833883 -0.000000000038 -956.553530833932 -0.000000000049 -956.553530834 16 9.518233736853e+02 -5.190387374582e+03 1.800681018285e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 2.30D+03 4.44D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 4.83D+02 5.64D+00. 126 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.66D+00 1.08D-01. 126 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 6.08D-04 2.10D-03. 84 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 5.18D-08 2.26D-05. 15 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 4.89D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.45D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 605 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 633.955 -17.166 205.240 -0.068 -0.012 103.463 1063.762 -95.520 436.570 -0.108 -0.025 158.999 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3176.500S 2018-04-24T13:37:19.000+02:00 -18.79530 -18.79530 -14.00803 -14.00801 -9.96969 -9.96969 -9.96093 -9.96093 -9.92824 -9.92824 -9.91224 -9.91224 -9.91164 -9.91164 -9.91004 -9.91004 -9.90793 -9.90793 -9.90575 -9.90575 -9.89706 -9.89706 -0.97117 -0.97117 -0.89483 -0.79034 -0.77984 -0.75737 -0.71425 -0.70801 -0.68364 -0.68244 -0.67545 -0.65891 -0.59519 -0.58380 -0.57218 -0.56226 -0.54628 -0.53422 -0.51232 -0.49414 -0.48398 -0.47992 -0.45280 -0.44207 -0.43407 -0.43407 -0.41279 -0.41059 -0.40326 -0.39709 -0.39173 -0.37802 -0.37777 -0.36011 -0.35794 -0.35601 -0.35460 -0.35368 -0.34974 -0.34603 -0.33553 -0.32704 -0.31942 -0.31882 -0.31629 -0.31362 -0.29547 -0.28272 -0.28131 -0.27753 -0.26914 -0.24112 -0.23158 -0.23105 -0.20332 -0.17637 -0.17589 -0.08927 -0.04962 -0.03956 -0.03702 0.01143 0.02215 0.05143 0.05161 0.08131 0.08230 0.08938 0.08951 0.09978 0.11029 0.11078 0.11364 0.11402 0.13232 0.14322 0.14883 0.14889 0.15726 0.15788 0.15883 0.15884 0.16008 0.16313 0.16705 0.16945 0.17002 0.18053 0.18053 0.18396 0.19355 0.19777 0.19903 0.20672 0.22022 0.22806 0.23569 0.25551 0.25783 0.26339 0.26406 0.26590 0.26590 0.27488 0.27714 0.28151 0.28632 0.28806 0.30047 0.30425 0.30450 0.30596 0.31949 0.31957 0.32030 0.33352 0.33598 0.33603 0.34247 0.34521 0.36628 0.36840 0.37676 0.37927 0.38105 0.38122 0.39335 0.39357 0.39743 0.40402 0.41091 0.41398 0.42028 0.42070 0.42265 0.43078 0.43689 0.43730 0.44008 0.44075 0.44465 0.45139 0.48049 0.49341 0.50310 0.50370 0.50709 0.50953 0.52359 0.54234 0.55966 0.57379 0.60816 0.61812 0.62076 0.62560 0.62607 0.62809 0.64310 0.65893 0.66024 0.67807 0.67827 0.69431 0.73087 0.74778 0.75947 0.79106 0.81062 0.81237 0.82844 0.83011 0.86043 0.86354 0.89212 0.91239 0.92155 0.92174 0.93468 0.95117 0.95167 0.96480 0.97698 0.99130 1.01093 1.01398 1.04123 1.04294 1.05398 1.05836 1.06563 1.06570 1.07407 1.07508 1.07520 1.07695 1.11522 1.12699 1.14067 1.15782 1.18323 1.18520 1.21587 1.24384 1.27093 1.27320 1.28698 1.28806 1.32868 1.37411 1.47128 1.47200 1.48389 1.58225 1.78730 1.78742 22.27680 22.28608 22.49416 22.49416 22.51567 22.51713 22.57134 22.57209 22.58208 22.59050 22.62272 22.62281 22.66523 22.67101 22.71975 22.72743 22.77897 22.78002 31.50352 31.56481 41.55867 41.55872 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 O O N N 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 -0.260147 -0.260146 -0.091320 -0.091320 0.343364 0.343364 0.426133 0.426132 -0.370680 -0.370680 -0.343096 -0.343096 -0.352653 -0.352653 -0.376565 -0.376566 -0.245922 -0.245923 -0.377333 -0.377333 -0.683999 -0.683999 0.251306 0.251306 0.245791 0.245792 0.230517 0.230517 0.269567 0.269568 0.211358 0.211367 0.211359 0.211367 0.237876 0.237877 0.208504 0.232955 0.232975 0.208504 0.232955 0.232976 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 O N N C C C C C C C C C C C C C C C C C C -0.260147 -0.260146 -0.091320 -0.091320 0.343364 0.343364 0.426133 0.426132 -0.119374 -0.119374 -0.097304 -0.097303 -0.122136 -0.122136 -0.106998 -0.106999 0.176804 0.176803 -0.139457 -0.139456 -0.009564 -0.009565 0.00000 7.33521967e-06 -3.70383929e-07 4.82546516e-03 6.33954896e+02 -1.71660303e+01 2.05240422e+02 -6.81399843e-02 -1.16285227e-02 1.03462635e+02 -9.3066 -1.4149 -0.0015 0.0013 0.0016 3.5310 15.2600 26.9161 28.0033 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2600 26.9159 28.0033 41.8484 62.8006 73.1977 90.3015 112.9773 113.9732 131.7224 139.2713 151.9075 184.6733 201.6186 222.2895 238.8087 242.3563 263.9495 270.5081 317.0954 341.6536 381.2972 391.5903 410.1604 418.6995 425.9799 429.0521 500.0068 508.9969 523.1052 538.8199 590.5055 626.3089 632.4641 633.7991 734.2740 738.2635 759.1616 764.1225 813.8187 813.9189 829.7369 830.6162 840.8982 842.6233 849.8827 868.8953 900.2127 900.7505 949.1434 953.8473 969.1300 975.4791 976.7214 982.9942 988.5980 999.6389 1000.0300 1034.1782 1034.8616 1112.3294 1113.0406 1119.1009 1119.5496 1134.8621 1134.8647 1169.2011 1173.1179 1221.8091 1224.5344 1237.6209 1242.8959 1261.5642 1261.5670 1298.8882 1305.4579 1311.3708 1357.8389 1361.8984 1362.3723 1374.5797 1374.9476 1399.7847 1399.8062 1427.2370 1429.4808 1460.8251 1460.8265 1475.5649 1475.9858 1485.6164 1486.3718 1499.2663 1499.7889 1511.2834 1564.6164 1574.1092 1599.4982 1619.2908 1621.3843 2959.1082 2959.1964 2998.0730 2998.1122 3018.4387 3018.4502 3021.5621 3025.2900 3095.4165 3095.4204 3107.4227 3107.4294 3127.4458 3127.4666 3147.7254 3147.7659 3166.8492 3166.8553 3169.8938 3170.0488 4.4767 4.9689 3.4713 3.6303 4.3361 4.7286 5.0432 1.7152 1.7217 7.4118 3.8811 4.4231 3.0832 5.0509 2.7593 1.2491 1.4096 5.9586 4.9777 4.7216 3.4261 3.7966 4.1271 3.7872 3.0173 4.2308 4.7002 5.1213 5.7236 2.3553 2.4902 5.6287 7.2180 6.3107 6.9974 3.5958 3.7149 4.2095 4.3652 1.1906 1.1893 1.2622 1.2346 1.4037 1.4706 4.6393 4.4031 3.4099 3.3616 1.3510 1.3505 7.9095 1.3665 1.3539 1.5119 1.5328 2.6371 2.5927 2.7853 2.7866 1.7202 1.7857 1.6012 1.5394 1.4359 1.4359 1.2415 1.2013 2.2852 2.3380 2.6180 2.2369 1.1429 1.1429 1.6619 1.3446 1.3750 3.0322 1.5359 1.4111 2.9632 2.5827 1.2721 1.2742 4.6916 4.3841 1.0398 1.0398 1.1118 1.0981 1.1924 1.1829 2.7540 1.9539 3.6577 7.4726 6.9343 6.5802 6.2996 6.4220 1.0554 1.0554 1.0363 1.0363 1.1076 1.1076 1.0873 1.0885 1.0989 1.0989 1.1014 1.1014 1.0893 1.0893 1.0875 1.0875 1.0953 1.0953 1.0962 1.0962 0.0006 0.0021 0.0016 0.0037 0.0101 0.0149 0.0242 0.0129 0.0132 0.0758 0.0444 0.0601 0.0620 0.1210 0.0803 0.0420 0.0488 0.2446 0.2146 0.2797 0.2356 0.3252 0.3729 0.3754 0.3117 0.4523 0.5098 0.7544 0.8737 0.3797 0.4260 1.1564 1.6682 1.4873 1.6561 1.1423 1.1930 1.4294 1.5017 0.4646 0.4642 0.5120 0.5018 0.5848 0.6152 1.9744 1.9586 1.6281 1.6070 0.7171 0.7239 4.3769 0.7661 0.7610 0.8607 0.8826 1.5526 1.5277 1.7552 1.7583 1.2540 1.3034 1.1815 1.1368 1.0896 1.0896 0.9999 0.9741 2.0100 2.0656 2.3627 2.0360 1.0717 1.0717 1.6519 1.3501 1.3931 3.2938 1.6785 1.5432 3.2988 2.8767 1.4685 1.4711 5.6307 5.2783 1.3074 1.3074 1.4262 1.4094 1.5506 1.5398 3.6473 2.5895 4.9221 10.7780 10.1233 9.9187 9.7323 9.9470 5.4449 5.4453 5.4878 5.4880 5.9458 5.9458 5.8488 5.8697 6.2034 6.2034 6.2663 6.2663 6.2776 6.2776 6.3483 6.3484 6.4723 6.4723 6.4895 6.4903 1.2636 1.2217 0.1225 0.0000 0.2040 0.0000 0.0000 0.0002 8.0969 10.7728 1.3453 0.0009 0.0001 0.0000 4.5854 0.0001 0.3435 0.0001 7.1201 0.3917 0.0000 10.4987 3.3699 0.0000 1.9389 0.0000 0.0000 33.1950 0.0000 56.5707 0.0001 0.0002 26.1320 44.6709 0.0000 2.0166 0.0001 0.0000 5.4754 24.2789 0.0005 58.4459 0.0001 63.6822 0.0000 3.7757 0.0000 136.7749 0.0003 17.7017 0.0001 0.0001 2.2342 0.0000 38.6263 0.0002 9.2070 0.0000 215.4897 0.0005 7.0721 0.0000 30.4121 0.0000 0.2952 8.9708 552.0718 0.0001 430.1383 0.0003 479.4176 0.0002 0.0006 0.0350 17.7203 0.0000 5.7761 0.0000 1.2313 0.0000 152.7386 0.0000 100.3799 0.0008 0.0000 1.4900 0.3793 23.7919 132.5241 0.0000 157.5385 0.0001 0.0001 182.0576 0.0000 3.1247 0.0001 280.2575 496.7681 0.0002 76.4312 0.0012 70.4027 0.0125 0.1106 67.6534 53.3311 0.0000 53.3369 3.4123 0.5291 68.4643 0.1448 23.1516 17.7501 0.0282 1.6110 24.4105 35.0449 0.0029 8 8 7 7 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 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 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