Gaussian 09 GINC-KIMIK2070 CBGUSER 000266708 EM64L-G09RevD.01 3-Mar-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 294.1968999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,9,10,11,12,13,8,6,7,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,21.1/rA:42OOOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5;s6s8;s7s8;s6;s7;s3s4s8;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s9;s9;s10;s10;s5;s5;s1;s2;s14;s15;s16;s17;s3;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8678.inp" -scrdir="/scratch/" chk=000266708.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 000266708 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 6 30 7 31 13 36 13 8 28 29 7 9 11 10 12 9 10 13 24 25 26 27 14 16 15 17 18 32 19 33 20 34 21 35 22 37 23 38 22 39 23 40 41 42 1.4532 0.9791 1.4281 1.0003 1.3787 0.9943 1.2039 1.4843 1.0183 1.0205 1.5825 1.5378 1.5103 1.546 1.5158 1.5493 1.5467 1.5411 1.1062 1.1136 1.1084 1.1029 1.4016 1.405 1.4013 1.4036 1.3982 1.0899 1.398 1.0894 1.3962 1.0961 1.3968 1.0935 1.3979 1.089 1.3982 1.0888 1.3988 1.0893 1.3986 1.0889 1.089 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 13 8 8 28 1 1 1 7 7 9 2 2 2 6 6 10 5 5 5 9 9 10 6 6 6 8 8 24 7 7 7 8 8 26 6 6 14 7 7 15 3 3 4 11 11 18 12 12 19 11 11 20 12 12 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 30 31 36 28 29 29 7 9 11 9 11 11 6 10 12 10 12 12 9 10 13 10 13 13 8 24 25 24 25 25 8 26 27 26 27 27 14 16 16 15 17 17 4 8 8 18 32 32 19 33 33 20 34 34 21 35 35 22 37 37 23 38 38 22 39 39 23 40 40 20 41 41 21 42 42 111.3396 110.1345 112.6792 111.165 111.2229 107.6165 101.5694 106.6329 108.263 105.7963 116.1735 116.9597 109.0274 110.0924 105.6968 104.1837 116.4034 111.4213 110.0485 114.7638 105.4341 106.7569 109.8291 109.9938 107.9047 112.6947 109.7824 110.875 110.4948 105.0948 106.6972 109.2327 112.1128 111.7483 112.5821 104.5172 121.7324 118.8501 119.3544 121.6484 118.7221 119.6001 119.9767 109.637 130.3857 120.2131 120.6212 119.1657 120.0379 120.5806 119.3683 120.3209 119.5706 120.1065 120.1818 119.3591 120.4562 120.1971 119.788 120.0149 120.2579 119.7697 119.9714 120.0832 119.8402 120.0763 120.1078 119.8411 120.0511 119.8277 120.0974 120.0749 119.8132 120.0909 120.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 30 30 30 31 31 31 36 36 28 28 28 29 29 29 1 1 1 9 9 9 11 11 11 1 1 1 7 7 7 11 11 11 1 1 7 7 9 9 2 2 2 6 6 6 12 12 12 2 2 6 6 10 10 5 5 5 10 10 10 13 13 13 5 5 5 9 9 9 13 13 13 5 5 9 9 10 10 6 6 16 16 6 6 14 14 7 7 17 17 7 7 15 15 11 11 32 32 12 12 33 33 11 11 34 34 12 12 35 35 14 14 37 37 15 15 38 38 16 16 39 39 17 17 40 40 1 1 1 2 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 7 7 7 13 13 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 7 9 11 6 10 12 4 8 9 10 13 9 10 13 2 10 12 2 10 12 2 10 12 8 24 25 8 24 25 8 24 25 14 16 14 16 14 16 8 26 27 8 26 27 8 26 27 15 17 15 17 15 17 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 3 4 3 4 3 4 18 32 18 32 20 34 20 34 19 33 19 33 21 35 21 35 22 37 22 37 23 38 23 38 22 39 22 39 23 40 23 40 20 41 20 41 21 42 21 42 18 41 18 41 19 42 19 42 -146.7445 102.6975 -23.9466 -38.7342 74.9778 -164.5743 -1.8275 178.4274 -62.6929 57.7268 178.9243 177.4063 -62.174 59.0235 34.0517 -83.4629 153.4402 145.2475 27.7329 -95.364 -83.1445 159.3408 36.244 91.4764 -145.7715 -29.0027 -16.1039 106.6482 -136.583 -147.2658 -24.5137 92.2551 102.4855 -74.606 -144.0916 38.8169 -17.9138 164.9946 -145.8265 -24.872 90.489 -29.0499 91.9046 -152.7344 97.2393 -141.8063 -26.4452 155.7896 -26.1933 34.6174 -147.3656 -84.6344 93.3826 123.3409 -0.5182 -116.6279 -1.7973 -125.6564 118.2339 -121.0171 115.1237 -0.986 -102.6895 137.9751 20.704 19.5304 -99.805 142.9239 138.6434 19.3079 -97.9631 -65.5387 114.7512 175.9317 -3.7784 58.716 -120.9941 -177.7558 2.1401 -0.6786 179.2173 177.8413 -2.677 0.6793 -179.839 177.6712 -3.6595 -0.3288 178.3404 -177.8609 2.7536 0.1977 -179.1878 0.2738 -179.7743 -179.6236 0.3282 0.1281 179.7605 -178.5573 1.0751 -0.2735 179.5535 -179.7524 0.0747 0.1353 -179.8152 179.5141 -0.4365 0.138 -179.8697 -179.8138 0.1786 0.2056 179.9622 -179.4261 0.3305 -0.1378 179.8698 -179.9644 0.0432 -0.337 179.9064 179.6134 -0.1432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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= 15576 NPrTT= 79941 LenC2= 14099 LenP2D= 45468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.27D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00294 0.00348 0.00472 0.00584 0.00618 0.01070 0.01426 0.01548 0.01574 0.01976 0.02052 0.02058 0.02085 0.02091 0.02093 0.02107 0.02109 0.02110 0.02112 0.02114 0.02116 0.02116 0.02121 0.02124 0.02129 0.02144 0.02685 0.03097 0.03124 0.04413 0.04456 0.04524 0.04782 0.05436 0.05724 0.06052 0.06771 0.07003 0.07165 0.07216 0.07526 0.07705 0.08762 0.09402 0.10431 0.12457 0.13452 0.15333 0.15760 0.15903 0.15972 0.15998 0.15999 0.16000 0.16000 0.16000 0.16005 0.16010 0.16036 0.16108 0.16201 0.16801 0.16926 0.19208 0.19535 0.21943 0.21987 0.22006 0.22033 0.22921 0.23459 0.23936 0.24813 0.25187 0.25615 0.25913 0.26693 0.28290 0.28558 0.30412 0.31276 0.31449 0.31859 0.32673 0.32886 0.33084 0.33531 0.34110 0.34327 0.34432 0.34815 0.34901 0.34926 0.34936 0.34949 0.34963 0.35007 0.35062 0.35920 0.40782 0.41612 0.41687 0.41912 0.42253 0.44270 0.44738 0.45321 0.45465 0.45598 0.45706 0.45859 0.45943 0.46108 0.46890 0.47711 0.48868 0.49354 0.51780 0.96812 RFO step: Lambda=-7.33882860D-08. 1 2 0.00079247 0.00000041 0.00000027 0.00000012 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.85463 1.86957 2.77972 1.88781 2.65516 1.88016 2.35766 2.80108 1.94009 1.93943 2.99382 2.92588 2.88495 2.95709 2.89811 2.95150 2.97811 2.89573 2.08284 2.08527 2.08835 2.08166 2.68348 2.68524 2.67779 2.68316 2.67107 2.07109 2.67322 2.06759 2.66512 2.06914 2.66518 2.06793 2.66964 2.07083 2.66838 2.07083 2.67421 2.07081 2.67408 2.07104 2.07072 2.07067 1.89536 1.82371 1.90763 1.96180 1.96543 1.95780 1.74471 1.89404 1.87976 1.82979 2.06474 2.02569 1.93149 1.92855 1.85347 1.75929 2.04368 1.94740 1.92123 2.01265 1.86744 1.82305 1.94073 1.89978 1.87934 1.95719 1.93372 1.89118 1.92348 1.87878 1.84207 1.87375 1.97242 1.93299 1.93942 1.90192 2.10629 2.10302 2.07084 2.17279 2.04183 2.06783 2.12257 1.92968 2.23055 2.10822 2.09850 2.07645 2.10629 2.10606 2.07027 2.10344 2.07691 2.10279 2.11014 2.07132 2.10148 2.09623 2.09053 2.09642 2.10156 2.08491 2.09666 2.10219 2.08801 2.09299 2.09875 2.08950 2.09493 2.08539 2.09835 2.09945 2.08172 2.10011 2.10132 -2.95971 1.41311 -0.79287 -0.66233 1.27118 -2.89736 -0.02704 -3.14072 -1.04409 1.01247 3.12816 3.00731 -1.21932 0.89637 0.74456 -1.29631 2.87140 2.70535 0.66448 -1.45099 -1.28769 2.95463 0.83916 1.45463 -2.74966 -0.64999 -0.39740 1.68150 -2.50202 -2.70993 -0.63104 1.46863 1.69895 -1.35773 -2.62562 0.60088 -0.42726 2.79924 -2.73517 -0.67252 1.42514 -0.69213 1.37052 -2.81501 1.49012 -2.73042 -0.63276 2.43207 -0.75154 0.26518 -2.91843 -1.74863 1.35094 2.13661 0.01605 -2.03552 -0.03386 -2.15442 2.07719 -2.08018 2.08244 0.03087 -1.65033 2.61032 0.49377 0.46045 -1.56209 2.60454 2.53478 0.51224 -1.60431 -0.90148 2.27019 -2.99999 0.17167 1.28417 -1.82735 -3.06597 0.07885 -0.00774 3.13707 3.07084 -0.08167 0.01245 -3.14006 3.08836 -0.08975 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0.00022 0.00005 0.00000 0.00008 -0.00009 0.00008 -0.00012 0.00005 0.00003 -0.00010 0.00013 0.00009 -0.00019 0.00016 -0.00012 -0.00001 -0.00012 0.00011 0.00000 0.00006 -0.00012 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00005 0.00002 -0.00006 0.00005 0.00000 0.00003 -0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00046 0.00054 0.00052 -0.00046 -0.00053 -0.00056 -0.00014 0.00003 0.00020 0.00018 0.00032 0.00034 0.00031 0.00045 -0.00030 -0.00013 -0.00023 -0.00042 -0.00025 -0.00034 -0.00018 -0.00001 -0.00011 0.00001 -0.00007 -0.00017 0.00024 0.00016 0.00006 -0.00004 -0.00013 -0.00023 0.00162 0.00132 0.00143 0.00114 0.00167 0.00138 0.00021 0.00040 0.00012 0.00013 0.00033 0.00005 0.00025 0.00044 0.00016 0.00046 0.00045 0.00042 0.00041 0.00032 0.00031 -0.00020 -0.00017 -0.00002 -0.00015 -0.00012 0.00003 -0.00043 -0.00041 -0.00025 0.00010 -0.00003 0.00006 0.00002 -0.00011 -0.00002 0.00017 0.00004 0.00013 0.00036 0.00055 0.00053 0.00073 0.00036 0.00055 -0.00024 -0.00031 0.00005 -0.00002 0.00024 0.00016 -0.00006 -0.00014 0.00004 0.00020 0.00005 0.00021 -0.00009 -0.00003 -0.00010 -0.00004 -0.00002 0.00000 0.00005 0.00007 0.00002 0.00003 -0.00013 -0.00012 0.00004 0.00001 0.00012 0.00010 0.00008 0.00005 0.00002 -0.00002 0.00000 0.00005 -0.00002 0.00003 -0.00005 0.00000 -0.00006 -0.00001 -0.00001 -0.00006 0.00002 -0.00003 0.00000 -0.00004 0.00003 -0.00001 2.85510 1.86957 2.77999 1.88782 2.65519 1.88015 2.35758 2.80110 1.94010 1.93945 2.99396 2.92570 2.88481 2.95710 2.89793 2.95154 2.97782 2.89577 2.08288 2.08527 2.08834 2.08170 2.68343 2.68533 2.67784 2.68313 2.67109 2.07109 2.67321 2.06760 2.66509 2.06914 2.66517 2.06794 2.66962 2.07083 2.66840 2.07083 2.67425 2.07081 2.67407 2.07104 2.07072 2.07067 1.89511 1.82357 1.90768 1.96176 1.96542 1.95773 1.74451 1.89400 1.87971 1.82980 2.06491 2.02575 1.93147 1.92840 1.85350 1.75931 2.04376 1.94744 1.92116 2.01262 1.86728 1.82308 1.94075 1.90000 1.87939 1.95718 1.93380 1.89109 1.92356 1.87866 1.84212 1.87379 1.97231 1.93312 1.93951 1.90173 2.10644 2.10289 2.07083 2.17268 2.04194 2.06783 2.12262 1.92956 2.23060 2.10822 2.09851 2.07645 2.10629 2.10601 2.07032 2.10345 2.07685 2.10283 2.11014 2.07135 2.10145 2.09625 2.09051 2.09642 2.10153 2.08495 2.09665 2.10217 2.08805 2.09297 2.09876 2.08947 2.09496 2.08539 2.09835 2.09944 2.08173 2.10009 2.10133 -2.95925 1.41365 -0.79234 -0.66279 1.27064 -2.89792 -0.02718 -3.14069 -1.04389 1.01264 3.12847 3.00765 -1.21900 0.89682 0.74426 -1.29644 2.87118 2.70494 0.66424 -1.45133 -1.28787 2.95462 0.83905 1.45464 -2.74973 -0.65016 -0.39716 1.68166 -2.50196 -2.70998 -0.63116 1.46840 1.70057 -1.35641 -2.62419 0.60202 -0.42559 2.80062 -2.73496 -0.67211 1.42526 -0.69200 1.37085 -2.81496 1.49037 -2.72997 -0.63260 2.43253 -0.75109 0.26561 -2.91802 -1.74831 1.35125 2.13641 0.01588 -2.03554 -0.03401 -2.15455 2.07722 -2.08062 2.08204 0.03061 -1.65022 2.61029 0.49383 0.46047 -1.56220 2.60453 2.53495 0.51228 -1.60418 -0.90112 2.27074 -2.99946 0.17240 1.28453 -1.82680 -3.06621 0.07853 -0.00769 3.13705 3.07108 -0.08151 0.01240 -3.14020 3.08840 -0.08955 -0.01058 3.09465 -3.09505 0.07016 0.00713 -3.11084 0.00093 -3.13998 3.13941 -0.00150 0.00335 3.13408 -3.10261 0.02812 -0.01040 3.13026 -3.14083 -0.00016 0.00360 -3.13474 3.12117 -0.01717 0.00129 -3.13876 -3.14099 0.00215 0.00749 3.13935 -3.12317 0.00870 0.00343 -3.13971 -3.13723 0.00282 -0.01092 3.14040 3.12741 -0.00445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000012 0.004242 0.000792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.337534e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 6 30 7 31 13 36 13 8 28 29 7 9 11 10 12 9 10 13 24 25 26 27 14 16 15 17 18 32 19 33 20 34 21 35 22 37 23 38 22 39 23 40 41 42 1.5106 0.9893 1.471 0.999 1.4051 0.9949 1.2476 1.4823 1.0267 1.0263 1.5843 1.5483 1.5267 1.5648 1.5336 1.5619 1.5759 1.5324 1.1022 1.1035 1.1051 1.1016 1.42 1.421 1.417 1.4199 1.4135 1.096 1.4146 1.0941 1.4103 1.0949 1.4104 1.0943 1.4127 1.0958 1.412 1.0958 1.4151 1.0958 1.4151 1.0959 1.0958 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 7 13 8 8 28 1 1 1 7 7 9 2 2 2 6 6 10 5 5 5 9 9 10 6 6 6 8 8 24 7 7 7 8 8 26 6 6 14 7 7 15 3 3 4 11 11 18 12 12 19 11 11 20 12 12 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 30 31 36 28 29 29 7 9 11 9 11 11 6 10 12 10 12 12 9 10 13 10 13 13 8 24 25 24 25 25 8 26 27 26 27 27 14 16 16 15 17 17 4 8 8 18 32 32 19 33 33 20 34 34 21 35 35 22 37 37 23 38 38 22 39 39 23 40 40 20 41 41 21 42 42 108.5963 104.4909 109.2989 112.4028 112.6108 112.1735 99.9645 108.5206 107.7024 104.8394 118.3011 116.0634 110.6662 110.4976 106.1962 100.7998 117.0945 111.5779 110.0784 115.3165 106.9962 104.4531 111.1959 108.8496 107.6782 112.1384 110.794 108.3568 110.2073 107.646 105.5429 107.358 113.0112 110.7521 111.1205 108.972 120.6813 120.4939 118.6503 124.4918 116.9881 118.4777 121.614 110.5624 127.801 120.7923 120.2355 118.972 120.6817 120.6683 118.6178 120.518 118.9982 120.4808 120.9024 118.6777 120.4061 120.1053 119.7784 120.1163 120.4103 119.4568 120.13 120.4464 119.6341 119.9195 120.2497 119.7195 120.0305 119.4842 120.2264 120.2893 119.2736 120.3273 120.3967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 30 30 30 31 31 31 36 36 28 28 28 29 29 29 1 1 1 9 9 9 11 11 11 1 1 1 7 7 7 11 11 11 1 1 7 7 9 9 2 2 2 6 6 6 12 12 12 2 2 6 6 10 10 5 5 5 10 10 10 13 13 13 5 5 5 9 9 9 13 13 13 5 5 9 9 10 10 6 6 16 16 6 6 14 14 7 7 17 17 7 7 15 15 11 11 32 32 12 12 33 33 11 11 34 34 12 12 35 35 14 14 37 37 15 15 38 38 16 16 39 39 17 17 40 1 1 1 2 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 7 7 7 13 13 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 7 9 11 6 10 12 4 8 9 10 13 9 10 13 2 10 12 2 10 12 2 10 12 8 24 25 8 24 25 8 24 25 14 16 14 16 14 16 8 26 27 8 26 27 8 26 27 15 17 15 17 15 17 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 3 4 3 4 3 4 18 32 18 32 20 34 20 34 19 33 19 33 21 35 21 35 22 37 22 37 23 38 23 38 22 39 22 39 23 40 23 40 20 41 20 41 21 42 21 42 18 41 18 41 19 42 19 -169.5786 80.965 -45.4281 -37.9486 72.8332 -166.0066 -1.5491 -179.9502 -59.8219 58.0101 179.2301 172.3063 -69.8617 51.3584 42.6601 -74.2731 164.5193 155.0053 38.0721 -83.1355 -73.7789 169.2879 48.0803 83.3442 -157.5438 -37.2417 -22.7693 96.3427 -143.3552 -155.2678 -36.1558 84.1463 97.3428 -77.7924 -150.4369 34.428 -24.4801 160.3847 -156.7135 -38.5323 81.6543 -39.656 78.5251 -161.2883 85.3775 -156.4413 -36.2547 139.3472 -43.0602 15.1938 -167.2136 -100.1892 77.4033 122.419 0.9198 -116.6267 -1.9402 -123.4394 119.0141 -119.1857 119.3151 1.7686 -94.5567 149.5602 28.2908 26.3818 -89.5013 149.2293 145.2323 29.3492 -91.9202 -51.6509 130.0723 -171.887 9.8362 73.5775 -104.6993 -175.6671 4.5175 -0.4437 179.7409 175.9462 -4.6794 0.7136 -179.912 176.9501 -5.1426 -0.6093 177.298 -177.3282 4.0217 0.4145 -178.2356 0.0544 -179.9076 179.8721 -0.09 0.1908 179.568 -177.7588 1.6184 -0.5982 179.3501 -179.9633 -0.015 0.2019 -179.6099 178.8287 -0.9831 0.0738 -179.8406 -179.9643 0.1213 0.4318 179.872 -178.9412 0.499 0.1969 -179.8887 -179.7513 0.1631 -0.6259 179.9343 179.1854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.1968999999998 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,9,10,11,12,13,8,6,7,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,21.1/rA:42OOOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5;s6s8;s7s8;s6;s7;s3s4s8;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s9;s9;s10;s10;s5;s5;s1;s2;s14;s15;s16;s17;s3;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.477525 0.000000 4.795813 5.117967 0.000000 3.887119 5.284389 2.238078 0.000000 4.541437 4.749703 2.819956 3.371157 0.000000 1.453171 2.453075 4.643428 4.009356 3.568491 0.000000 2.353411 1.428122 4.351711 4.501549 3.422256 1.582531 0.000000 3.181692 3.665571 2.388298 2.495783 1.484322 2.496021 2.481163 0.000000 2.399152 3.657887 3.739858 2.898579 2.486001 1.537823 2.488830 1.549284 0.000000 2.976990 2.438544 2.873339 3.528296 2.553165 2.468478 1.545970 1.546662 2.484785 0.000000 2.401705 3.254298 6.091594 5.304841 4.603478 1.510278 2.625607 3.822042 2.598412 3.845690 0.000000 3.717523 2.346986 5.272746 5.696537 3.708361 2.633496 1.515757 3.344278 3.400752 2.529665 3.042127 0.000000 3.752908 4.613505 1.378698 1.203944 2.407457 3.592457 3.721396 1.541128 2.528876 2.529275 4.989236 4.790059 0.000000 3.367774 4.632622 6.711273 5.624482 4.977847 2.544009 3.854421 4.422941 2.976777 4.855576 1.401573 4.145510 5.487114 0.000000 4.426550 3.641547 5.699870 5.991808 3.483837 3.062636 2.547583 3.579425 3.442857 3.331830 3.107233 1.401309 5.119642 3.791060 0.000000 3.083142 3.148299 7.072692 6.490746 5.659493 2.510510 3.022979 4.877475 3.870054 4.507461 1.404986 3.118010 6.094904 2.422607 3.404311 0.000000 4.685954 2.647130 6.099796 6.811886 4.827301 3.851995 2.512418 4.503859 4.742530 3.374113 4.173342 1.403560 5.842747 5.354048 2.424179 3.842111 0.000000 4.540011 5.617872 8.101499 6.996295 6.243938 3.823455 4.994823 5.790007 4.369349 6.141330 2.427285 5.045197 6.883599 1.398213 4.571000 2.794000 6.092283 0.000000 5.780472 4.737905 6.813358 7.289747 4.471297 4.434464 3.826176 4.841766 4.794497 4.549410 4.265134 2.424732 6.366069 4.798258 1.397994 4.300423 2.794414 5.292688 0.000000 4.332696 4.474050 8.401709 7.708086 6.798324 3.800790 4.385181 6.142861 5.019359 5.869209 2.429777 4.242055 7.375545 2.796974 4.255936 1.396156 4.819016 2.419967 4.846525 0.000000 5.980422 4.025469 7.151973 7.976762 5.581681 5.010954 3.803291 5.559849 5.797274 4.581482 5.092205 2.427363 6.960667 6.105755 2.797964 4.652781 1.396754 6.647463 2.419799 5.345284 0.000000 4.935119 5.556166 8.856680 7.928856 7.051499 4.315976 5.211616 6.529462 5.222706 6.571197 2.806639 5.087228 7.717344 2.423928 4.772563 2.421554 5.866775 1.397926 5.315427 1.398842 6.313067 0.000000 6.444831 4.894328 7.467707 8.186813 5.431861 5.249398 4.318833 5.701514 5.820950 5.065802 5.133880 2.803979 7.187734 5.873734 2.424677 4.853462 2.422181 6.299564 1.398155 5.362130 1.398623 6.068148 0.000000 3.316145 4.447925 4.401097 3.586712 2.478718 2.213843 3.160476 2.201179 1.106157 3.279499 2.715238 3.651871 3.244162 2.653234 3.248108 4.046422 5.052545 3.950405 4.460623 4.992509 5.903490 4.955906 5.662159 0.000000 2.432410 4.293724 3.859408 2.364894 3.213862 2.182690 3.352059 2.201917 1.113578 3.229805 3.126997 4.440631 2.495398 3.272029 4.535280 4.439208 5.746532 4.634314 5.883659 5.519053 6.859127 5.601263 6.919464 1.762157 0.000000 2.934422 2.472917 2.728497 3.391773 3.404382 2.973330 2.178863 2.211582 3.091949 1.108390 4.424632 3.388513 2.552407 5.493870 4.362824 5.007293 4.011954 6.790272 5.575117 6.402238 5.306323 7.179567 5.972466 4.059999 3.537590 0.000000 4.038529 2.979468 3.030592 4.263670 2.646492 3.420864 2.211335 2.217783 3.389608 1.102878 4.660018 2.603280 3.127073 5.669609 3.371891 5.188538 3.131236 6.896307 4.348076 6.505910 4.166443 7.258094 4.681524 3.994396 4.212623 1.748633 0.000000 4.728328 4.651243 3.740356 4.278308 1.018305 3.528451 3.264314 2.081255 2.726001 2.774744 4.317252 3.142077 3.323666 4.691313 2.647715 5.254713 4.251608 5.843340 3.507243 6.303380 4.833578 6.559043 4.525364 2.482908 3.659936 3.802751 2.731737 0.000000 5.232153 5.162460 2.478145 3.674272 1.020535 4.374286 3.953564 2.083606 3.387787 2.808596 5.500529 4.182891 2.604293 5.968459 4.085555 6.469450 5.095765 7.233530 4.925889 7.650637 5.791827 7.987454 5.717687 3.492825 4.044787 3.520398 2.561986 1.645437 0.000000 0.979096 3.207885 5.633737 4.439070 5.293572 2.026285 3.181748 3.993205 2.941845 3.935745 2.389316 4.401998 4.500127 3.118918 4.986704 3.001882 5.366818 4.129416 6.300233 4.041541 6.603618 4.514669 7.007388 3.688386 2.759028 3.904013 4.995192 5.447392 6.057553 0.000000 1.918068 1.000278 5.083488 4.958767 5.088121 2.482919 2.005880 3.803863 3.663674 2.754889 3.370990 3.227522 4.484867 4.687862 4.419501 3.380594 3.646572 5.708032 5.607246 4.694486 5.021275 5.713844 5.858494 4.585136 4.048524 2.471100 3.505588 5.152414 5.532427 2.596111 0.000000 3.573557 5.139351 6.288199 5.018638 4.563519 2.773128 4.187089 4.107322 2.613018 4.874253 2.169938 4.610296 5.004650 1.089948 4.156360 3.416871 5.933273 2.151364 5.216372 3.886802 6.715511 3.405229 6.414140 2.093097 2.705856 5.513962 5.712196 4.415278 5.579742 3.382624 5.131137 0.000000 4.195048 4.052599 5.455391 5.438990 3.022633 2.744255 2.774249 3.188114 2.775952 3.412972 2.739550 2.168828 4.692882 3.098813 1.089415 3.437192 3.416651 3.986476 2.152913 4.254445 3.887094 4.488960 3.406604 2.319012 3.820607 4.462886 3.668655 2.236426 3.818978 4.672462 4.652059 3.259849 0.000000 3.067393 2.381975 6.937344 6.610160 5.790287 2.700568 2.680265 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0.23272 0.50224 0.21910 0.50906 0.24052 0.51110 0.22855 0.50710 0.21012 0.50374 0.21566 0.48363 0.15114 0.46357 0.16609 0.52080 0.22556 0.52196 0.23148 0.51080 0.18373 0.51164 0.19819 0.47093 0.14921 0.51927 0.24956 0.52001 0.24603 0.51898 0.24680 0.51969 0.25047 0.51898 0.24748 0.51964 0.25026 1.3363 -0.2057 0.1374 1.3590 -126.2849 -127.0284 -132.6181 7.9419 7.5052 -0.2050 2.3589 1.6154 -3.9743 7.9419 7.5052 -0.2050 -21.1448 9.5636 -17.5085 35.7252 -34.7150 -34.1823 23.4407 15.4074 -1.2995 10.5898 -3852.9974 -2777.9172 -1174.7987 212.0959 99.8460 -154.4637 -206.3403 16.4035 -188.5682 -1190.9397 -965.0453 -593.0413 -62.6211 1.5392 -37.6060 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 0 294.1968999999998 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,9,10,11,12,13,8,6,7,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,21.1/rA:42OOOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5;s6s8;s7s8;s6;s7;s3s4s8;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s9;s9;s10;s10;s5;s5;s1;s2;s14;s15;s16;s17;s3;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.586186 0.000000 4.883848 5.477480 0.000000 3.713541 5.374024 2.317007 0.000000 4.537674 4.750212 2.733729 3.497859 0.000000 1.510606 2.513666 4.750781 3.924433 3.573881 0.000000 2.370662 1.470964 4.529009 4.466882 3.361750 1.584261 0.000000 3.167686 3.782573 2.415510 2.499643 1.482268 2.511050 2.500783 0.000000 2.482954 3.757373 3.788819 2.907421 2.495219 1.548307 2.482654 1.561865 0.000000 2.812703 2.494884 3.044976 3.437604 2.584288 2.426441 1.564825 1.575949 2.480265 0.000000 2.452565 3.265035 6.204576 5.205063 4.688256 1.526651 2.670936 3.880281 2.608638 3.872510 0.000000 3.803372 2.402948 5.280635 5.589885 3.452822 2.659897 1.533612 3.240120 3.285459 2.562381 3.202818 0.000000 3.719382 4.800100 1.405052 1.247619 2.423447 3.600085 3.764250 1.532353 2.553072 2.528273 5.004730 4.708832 0.000000 3.370293 4.664586 6.766900 5.478681 5.156904 2.561165 3.926167 4.499355 2.987965 4.908024 1.420038 4.342360 5.471212 0.000000 4.510429 3.661309 5.827246 6.011359 3.466379 3.085939 2.611745 3.641529 3.374517 3.543999 3.192146 1.417027 5.172647 3.955973 0.000000 3.186392 3.145244 7.260264 6.429322 5.731139 2.559579 3.101665 4.961792 3.900662 4.573995 1.420969 3.369660 6.157282 2.443483 3.494705 0.000000 4.838087 2.771930 5.886424 6.580432 4.315941 3.934184 2.518798 4.240128 4.596619 3.239868 4.482708 1.419869 5.594045 5.692953 2.437765 4.351894 0.000000 4.555656 5.654313 8.177131 6.846752 6.461944 3.862531 5.102001 5.892791 4.393275 6.232740 2.463627 5.329257 6.881308 1.413468 4.797467 2.825139 6.586526 0.000000 5.909979 4.780564 6.817858 7.259455 4.323022 4.497866 3.897820 4.828202 4.704777 4.724548 4.457993 2.460646 6.336886 5.088963 1.414607 4.542638 2.816080 5.706218 0.000000 4.418807 4.479905 8.585540 7.625562 6.922995 3.856671 4.493107 6.247995 5.053581 5.968477 2.458349 4.564864 7.434347 2.818214 4.417126 1.410321 5.462884 2.442596 5.217071 0.000000 6.160886 4.135730 6.869238 7.736730 5.031975 5.115324 3.834384 5.294549 5.645428 4.500149 5.454803 2.462114 6.685342 6.529648 2.820091 5.227794 1.410351 7.273307 2.439336 6.124780 0.000000 4.989510 5.584086 8.996137 7.812570 7.245795 4.373551 5.336169 6.648170 5.259986 6.685028 2.849028 5.426082 7.753138 2.448840 4.998799 2.452401 6.492483 1.412710 5.766897 1.415133 7.098380 0.000000 6.621502 4.979746 7.290738 8.040152 5.037422 5.351509 4.382922 5.545980 5.696278 5.122330 5.453952 2.852435 7.013818 6.283155 2.452997 5.318870 2.449954 6.898938 1.412044 6.026578 1.415062 6.786399 0.000000 3.430399 4.431119 4.372590 3.682514 2.442572 2.213207 3.057305 2.176821 1.102193 3.237801 2.757224 3.377311 3.265800 2.809216 2.998213 4.050767 4.738703 4.104049 4.182911 5.030228 5.564771 5.060022 5.342438 0.000000 2.572759 4.476187 3.911567 2.377908 3.211634 2.197269 3.383391 2.201754 1.103476 3.223797 3.077772 4.353241 2.528096 3.128002 4.438553 4.444862 5.651525 4.497561 5.760643 5.491701 6.738913 5.520808 6.791367 1.780410 0.000000 2.525454 2.558022 3.093889 3.209754 3.466699 2.771890 2.168359 2.222398 2.980810 1.105106 4.249589 3.456669 2.573475 5.298335 4.530920 4.904301 4.022479 6.619367 5.753999 6.304662 5.361164 7.052312 6.107623 3.939869 3.421369 0.000000 3.871429 2.970463 3.086265 4.142635 2.687282 3.419551 2.238261 2.224444 3.405350 1.101570 4.771147 2.698260 3.057709 5.838114 3.738567 5.335749 2.927135 7.126809 4.672500 6.716359 4.052742 7.509051 4.807832 3.982667 4.204967 1.796176 0.000000 4.737882 4.584583 3.693751 4.391605 1.026652 3.536668 3.175799 2.100256 2.731265 2.826159 4.428347 2.831937 3.349506 4.941199 2.603604 5.330526 3.684673 6.143727 3.323413 6.454514 4.226872 6.814434 4.076327 2.417228 3.649848 3.867565 2.838489 0.000000 5.231844 5.242813 2.333684 3.768768 1.026300 4.418400 3.976617 2.102418 3.409823 2.916170 5.626635 4.035116 2.591466 6.164173 4.196626 6.606499 4.626997 7.478635 4.891734 7.841456 5.268149 8.231889 5.387680 3.460699 4.037430 3.701008 2.680032 1.703710 0.000000 0.989334 3.471116 5.468510 3.920340 5.140735 2.052777 3.256217 3.798024 2.824002 3.719519 2.515118 4.589975 4.194114 3.072175 5.107739 3.322293 5.707722 4.150105 6.507726 4.336993 6.985646 4.686370 7.336559 3.670878 2.583348 3.422930 4.802865 5.367995 5.897816 0.000000 1.952690 0.998988 5.457150 5.026701 5.085269 2.463795 1.974111 3.892164 3.739807 2.719356 3.265647 3.238172 4.666973 4.589208 4.390979 3.262129 3.753763 5.597481 5.614280 4.570214 5.127690 5.594839 5.927547 4.572916 4.233311 2.414442 3.405138 5.084320 5.598983 2.787102 0.000000 3.547694 5.182899 6.279416 4.849206 4.767210 2.776553 4.240973 4.167545 2.617118 4.905868 2.187476 4.743693 4.953427 1.095972 4.303909 3.442763 6.153154 2.167898 5.454762 3.914077 7.005497 3.434338 6.716620 2.339879 2.496371 5.292734 5.855651 4.703618 5.772612 3.189149 5.057076 0.000000 4.241953 4.046902 5.803435 5.632230 3.386187 2.735575 2.863519 3.485316 2.819289 3.763607 2.621979 2.187848 4.955294 3.070101 1.094122 3.243661 3.438539 3.941798 2.163528 4.070763 3.913391 4.375993 3.432714 2.216879 3.778900 4.689005 4.200589 2.645501 4.285742 4.662852 4.583045 3.315535 0.000000 3.210956 2.367603 7.171418 6.588528 5.797490 2.751377 2.741860 4.993229 4.227995 4.267706 2.174070 3.000865 6.202524 3.433322 3.504659 1.094944 3.704402 3.920069 4.502121 2.180486 4.655680 3.446559 5.006351 4.525839 4.880278 4.542422 4.904207 5.387334 6.564494 3.593180 2.625787 4.346358 3.582492 0.000000 4.806999 2.447044 5.871846 6.632002 4.794274 4.222912 2.673281 4.498428 4.999852 3.195193 4.931513 2.169047 5.675372 6.250009 3.425140 4.730048 1.094301 7.186723 3.910160 5.907321 2.179184 7.044552 3.443623 5.352505 5.975382 3.727651 2.786282 4.350381 4.985919 5.738023 3.390657 6.720716 4.340317 3.909614 0.000000 5.445360 6.251489 0.994937 2.391211 3.652124 5.499773 5.391467 3.285888 4.514202 3.906834 6.949368 6.238020 1.971826 7.439933 6.793637 8.040245 6.840263 8.848104 7.803028 9.354618 7.844196 9.720138 8.284842 5.132566 4.432411 3.755668 3.985486 4.641646 3.233440 5.937311 6.120916 6.881812 6.718132 7.972069 6.764384 0.000000 5.396195 6.693692 8.749770 7.296226 7.031992 4.735702 6.054700 6.548260 5.013275 7.074099 3.452626 6.268168 7.431575 2.176532 5.611594 3.920959 7.559435 1.095836 6.440653 3.438312 8.192226 2.179483 7.706056 4.611473 4.964797 7.464407 7.980644 6.753815 8.057380 4.886301 6.604623 2.488594 4.665288 5.015880 8.202497 9.368590 0.000000 6.601453 5.741979 7.442756 7.783956 4.797241 5.125838 4.782069 5.445137 5.171524 5.584311 4.893767 3.447488 6.918760 5.244485 2.174080 5.044156 3.911826 5.697250 1.095837 5.505609 3.435881 5.821633 2.179030 4.448996 6.153624 6.628821 5.593706 3.789851 5.407442 7.091769 6.518634 5.545322 2.477705 5.194191 5.005800 8.407156 6.283361 0.000000 5.193868 4.864362 9.423232 8.564397 7.775140 4.729920 5.127429 7.112520 6.021504 6.659226 3.447668 5.083595 8.328667 3.914026 5.024844 2.172139 5.750173 3.436589 5.652915 1.095827 6.303000 2.179543 6.269042 6.027646 6.507922 6.966547 7.322550 7.252095 8.651056 5.171175 5.007855 5.009895 4.857766 2.507588 6.123256 10.209987 4.345880 5.969052 0.000000 7.000682 4.770172 7.525890 8.564523 5.900774 6.072379 4.691679 6.169522 6.641061 5.244559 6.448674 3.450673 7.480354 7.573609 3.915981 6.116315 2.173187 8.290811 3.434862 6.978578 1.095948 8.028576 2.180772 6.618146 7.724650 6.014776 4.653620 5.148314 6.003006 7.862760 5.763207 8.074867 5.009174 5.433558 2.507592 8.474611 9.229609 4.345773 7.037703 0.000000 6.040544 6.587235 10.078436 8.855915 8.279689 5.469150 6.402985 7.728300 6.325770 7.773526 3.944799 6.413000 8.827498 3.442936 5.914589 3.445284 7.411813 2.180612 6.534370 2.183469 7.912777 1.095775 7.524290 6.070200 6.549031 8.138902 8.580749 7.814189 9.271514 5.684412 6.600251 4.338147 5.308297 4.352702 7.978714 10.796946 2.514187 6.481265 2.514390 8.805665 0.000000 7.710650 6.036053 8.197125 9.044305 5.905083 6.422238 5.478366 6.547275 6.714767 6.174490 6.446020 3.948185 7.993808 7.191372 3.446810 6.254279 3.444246 7.699454 2.181071 6.825212 2.184533 7.533267 1.095751 6.280506 7.802692 7.167491 5.790453 4.923848 6.184789 8.410150 6.995200 7.623275 4.334982 5.962789 4.351806 9.186351 8.450573 2.515415 6.984816 2.517980 8.177740 0.000000 0.3222628 0.2403998 0.1721320 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= 258 259 259 259 259 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 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= 79941 LenC2= 14046 LenP2D= 45127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.86D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 260 260 261 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1051.16192032865 -1051.22369687018 -0.061776541535 -1051.50528357976 -0.281586709580 -1051.34605569718 0.159227882584 -1051.59216345870 -0.246107761520 -1051.60182183656 -0.009658377857 -1051.60231969412 -0.000497857567 -1051.60246408719 -0.000144393062 -1051.60247222831 -0.000008141123 -1051.60249186993 -0.000019641622 -1051.60249570840 -0.000003838468 -1051.60249400590 0.000001702503 -1051.60249619199 -0.000002186092 -1051.60249623882 -0.000000046828 -1051.60249624079 -0.000000001978 -1051.60249624094 -0.000000000145 -1051.60249624107 -0.000000000130 -1051.60249624104 0.000000000032 -1051.60249624 18 1.047577448823e+03 -6.503196913459e+03 2.380246548357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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. 5.25741131e-01 -8.09318507e-02 5.40635277e-02 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 8 8 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 -0.013554096 0.014711539 -0.023123638 0.008907860 0.000215778 -0.030762889 -0.007974549 -0.027738586 -0.008403572 -0.019124346 0.065551555 0.014388911 -0.003009890 -0.000390228 0.001858802 -0.002544394 -0.006224180 0.012179726 -0.001608530 0.000192784 -0.001335177 -0.009797377 0.003944226 0.008035882 0.001038455 0.006245900 0.010588458 -0.006044986 -0.001794732 -0.008270322 -0.006247877 -0.005555045 -0.000868951 -0.004882916 0.007071074 0.000449276 0.022757537 -0.044740276 -0.007180259 -0.005434526 0.001778013 0.005529208 -0.002863813 0.000299761 0.005214364 0.002586036 -0.003112719 -0.012288894 -0.002808545 -0.000237486 -0.010768176 0.001135038 0.005160780 0.008938746 0.001565101 -0.000909320 0.009971622 0.006221297 -0.001137316 -0.006687002 0.003387959 -0.005213785 -0.005731562 0.009800333 0.004301611 0.003959602 0.007365191 -0.008153983 0.003254531 -0.001827759 -0.005554607 -0.002274603 0.002345130 -0.005647869 -0.002104447 0.002836950 0.004049369 0.001821381 0.000089680 -0.000173159 0.003658625 0.010458614 0.000302503 0.004000252 -0.008673182 -0.004072271 -0.001750599 0.002702315 0.006351286 0.002895834 0.000025441 -0.003239163 0.009738648 -0.002723123 0.000245406 0.002049864 -0.000214314 0.002446663 0.003190322 -0.000824525 0.000161357 0.001102124 -0.000332882 0.001173124 0.001095087 0.002288337 0.003305287 0.001560801 0.000546653 0.002191520 0.004092455 0.001383917 -0.000434810 0.004697258 0.003481513 -0.000514264 -0.002524312 0.001963024 -0.002905484 -0.003337794 0.004142566 0.001662840 0.001593951 0.003462685 -0.003613092 0.001546468 0.065551555 0.010082457 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1051.61986756836 -1051.61988674680 -0.000019178440 -1051.61988663102 0.000000115778 -1051.61988687841 -0.000000247384 -1051.61988689826 -0.000000019857 -1051.61988690563 -0.000000007361 -1051.61988690606 -0.000000000439 -1051.61988690613 -0.000000000061 -1051.61988690617 -0.000000000041 -1051.61988691 9 1.046500678201e+03 -6.452957653690e+03 2.355727316242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815937 -18.775815 -18.772567 -18.751713 -13.975552 -10.038833 -9.974704 -9.969517 -9.960869 -9.921515 -9.917948 -9.913412 -9.913070 -9.912558 -9.909987 -9.908252 -9.907609 -9.907345 -9.906779 -9.904680 -9.901706 -9.901116 -9.897561 -1.022028 -0.950748 -0.941920 -0.916168 -0.823378 -0.784546 -0.778056 -0.741955 -0.695929 -0.689134 -0.679295 -0.675157 -0.646683 -0.641082 -0.594142 -0.566651 -0.553697 -0.546255 -0.541129 -0.514964 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0.403397 0.406700 0.411599 0.417666 0.421664 0.426357 0.432472 0.440062 0.442916 0.457477 0.471865 0.474432 0.475144 0.481134 0.485824 0.491025 0.506182 0.512679 0.525749 0.531916 0.544531 0.557380 0.569668 0.574056 0.588631 0.593783 0.595435 0.609591 0.620450 0.626205 0.629651 0.635448 0.642385 0.649425 0.652246 0.670439 0.679043 0.694123 0.708866 0.712106 0.723165 0.735378 0.753434 0.760846 0.777051 0.784694 0.817501 0.822640 0.838660 0.849018 0.860998 0.871651 0.875664 0.907838 0.914794 0.925007 0.931421 0.942288 0.946653 0.960076 0.976198 0.991102 1.000256 1.010916 1.027605 1.038284 1.039846 1.052625 1.071439 1.080360 1.101456 1.109287 1.129892 1.152647 1.162020 1.179177 1.192720 1.202498 1.211407 1.230165 1.247537 1.294546 1.303008 1.334941 1.357453 1.379634 1.408046 1.436756 1.509817 1.535500 1.541110 1.561058 1.637605 1.708907 1.769013 1.836858 22.312901 22.388784 22.422966 22.540705 22.554399 22.558897 22.562843 22.608356 22.637903 22.645772 22.674438 22.686742 22.696450 22.707776 22.715187 22.759378 22.781067 22.789811 31.531755 41.459120 41.534047 41.554861 41.596657 29.116044 29.117557 29.116845 29.116854 22.048002 15.956150 15.958569 15.958553 15.958947 15.953536 15.953867 15.954326 15.955162 15.956141 15.955453 15.955255 15.955826 15.953991 15.955758 15.953712 15.954185 15.954171 15.954293 2.507626 2.352953 2.857070 2.617709 1.687240 1.530619 1.514292 1.662189 1.610586 1.616364 1.610770 1.610529 1.616993 1.653802 1.703097 1.546198 1.430838 1.481963 1.564443 1.659117 1.500678 1.147673 1.362519 1.174263 1.465704 1.526957 1.595257 1.792670 1.543003 1.367996 1.522294 1.408729 1.514957 1.523763 1.376843 1.213322 1.263730 1.538737 1.794296 1.619687 1.383722 1.280626 1.497240 1.394624 1.252348 1.460124 1.570767 1.471625 1.415978 1.816191 2.376974 1.982612 1.894977 2.405234 1.189060 1.462614 1.313623 1.403886 2.093079 1.784362 2.265035 1.575738 1.383244 1.460651 1.433848 1.563995 1.628446 1.655071 1.713646 1.354840 1.296394 1.450762 1.616100 1.563025 1.584288 1.501139 1.366278 1.416367 1.310069 1.568557 1.246300 1.626780 1.533300 1.424824 1.452998 1.595729 1.598551 1.741856 1.534268 1.706386 1.623699 1.419510 1.583971 1.571195 1.342520 1.379501 1.493811 1.451351 1.348810 1.696159 1.580618 1.420753 1.429552 1.415585 1.494348 1.551955 1.409513 2.008545 1.964948 1.643496 1.755082 1.692632 1.548264 1.448436 1.707506 1.635163 1.925130 1.817781 1.587090 1.866975 1.981113 1.921692 1.491817 1.853204 1.753781 1.891232 1.836711 2.037693 1.705634 2.209805 1.805551 2.114421 1.892642 2.026228 2.119542 2.269958 2.156182 2.211443 2.152673 2.130470 2.823102 2.136296 2.168008 2.217221 1.961241 2.079836 2.038555 2.141863 1.876013 2.165575 2.295752 2.507480 2.442532 2.687618 2.515598 2.692623 2.511376 1.956126 2.133271 2.219274 2.022446 2.190457 2.148084 2.251813 2.428818 2.755761 2.356512 2.631429 2.624538 2.577222 2.411284 2.661191 2.675528 2.667503 2.644898 2.621359 2.761970 2.922770 2.555893 2.905969 2.838799 2.884252 2.918718 2.899793 2.801229 2.940649 2.996977 2.974594 2.890269 2.978206 2.974046 3.012296 3.058683 2.883052 2.898718 2.966089 2.813022 2.832859 2.703448 2.669759 2.820234 2.704986 2.797591 2.721105 2.786302 2.878781 2.912328 2.920928 2.978229 3.016952 3.029572 3.003808 2.916749 3.416573 2.981245 3.295954 3.536860 3.167478 4.740140 5.197328 5.215918 5.207520 57.410024 57.406674 57.403590 57.415267 57.406967 57.410313 57.406058 57.407541 57.400894 57.403476 57.396945 57.397034 57.400987 57.385263 57.400927 57.398997 57.380127 57.384136 80.070612 105.853071 105.841665 105.844207 105.842894 1.046500678201D+03 PT10872.300S Sat Mar 3 16:29:49 2018 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 O O 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 -0.485269 -0.483344 -0.430532 -0.188300 -0.600300 0.124062 0.138252 0.277072 -0.715092 -0.626415 0.342756 0.372576 0.125747 -0.412771 -0.383283 -0.373929 -0.401285 -0.250616 -0.271697 -0.245944 -0.232533 -0.243365 -0.248304 0.255593 0.278659 0.250418 0.260345 0.282789 0.280601 0.365229 0.370336 0.253640 0.246560 0.305466 0.290170 0.379868 0.231176 0.233959 0.234225 0.229842 0.233536 0.230106 0.00000 -10.03883 -9.97470 -9.96952 -9.96087 -9.92151 -9.91795 -9.91341 -9.91307 -9.91256 -9.90999 -9.90825 -9.90761 -9.90735 -9.90678 -9.90468 -9.90171 -9.90112 -9.89756 -1.02203 -0.95075 -0.94192 -0.91617 -0.82338 -0.78455 -0.77806 -0.74196 -0.69593 -0.68913 -0.67929 -0.67516 -0.64668 -0.64108 -0.59414 -0.56665 -0.55370 -0.54626 -0.54113 -0.51496 -0.50924 -0.48443 -0.47111 -0.45547 -0.44475 -0.43989 -0.43506 -0.42130 -0.41532 -0.41077 -0.40321 -0.40020 -0.39053 -0.38849 -0.38171 -0.37799 -0.37181 -0.36157 -0.35684 -0.35158 -0.34366 -0.33371 -0.33164 -0.31962 -0.31488 -0.31339 -0.30601 -0.30411 -0.30009 -0.29677 -0.28189 -0.27646 -0.24473 -0.23925 -0.23311 -0.23009 -0.22469 -0.21994 -0.21530 -0.18088 -0.05639 -0.05322 -0.04650 -0.04067 -0.03740 0.02801 0.03448 0.06214 0.07656 0.08115 0.08658 0.09225 0.09654 0.10292 0.11719 0.11907 0.12385 0.12747 0.13324 0.13477 0.13607 0.14149 0.14338 0.14409 0.14911 0.16069 0.17001 0.17195 0.17227 0.18424 0.18957 0.19456 0.20510 0.20616 0.21318 0.21813 0.22852 0.23236 0.24520 0.24964 0.25342 0.26227 0.26629 0.27014 0.27522 0.28361 0.29304 0.30147 0.30628 0.31515 0.31901 0.32195 0.33360 0.33681 0.34721 0.35178 0.35529 0.35987 0.36438 0.36835 0.37627 0.37754 0.38056 0.38903 0.39186 0.39583 0.40340 0.40670 0.41160 0.41767 0.42166 0.42636 0.43247 0.44006 0.44292 0.45748 0.47187 0.47443 0.47514 0.48113 0.48582 0.49103 0.50618 0.51268 0.52575 0.53192 0.54453 0.55738 0.56967 0.57406 0.58863 0.59378 0.59543 0.60959 0.62045 0.62621 0.62965 0.63545 0.64239 0.64943 0.65225 0.67044 0.67904 0.69412 0.70887 0.71211 0.72317 0.73538 0.75343 0.76085 0.77705 0.78469 0.81750 0.82264 0.83866 0.84902 0.86100 0.87165 0.87566 0.90784 0.91479 0.92501 0.93142 0.94229 0.94665 0.96008 0.97620 0.99110 1.00026 1.01092 1.02761 1.03828 1.03985 1.05262 1.07144 1.08036 1.10146 1.10929 1.12989 1.15265 1.16202 1.17918 1.19272 1.20250 1.21141 1.23017 1.24754 1.29455 1.30301 1.33494 1.35745 1.37963 1.40805 1.43676 1.50982 1.53550 1.54111 1.56106 1.63760 1.70891 1.76901 1.83686 22.31290 22.38878 22.42297 22.54071 22.55440 22.55890 22.56284 22.60836 22.63790 22.64577 22.67444 22.68674 22.69645 22.70778 22.71519 22.75938 22.78107 22.78981 31.53176 41.45912 41.53405 41.55486 41.59666 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 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.85944 0.93805 0.93494 1.29910 0.98923 1.14791 0.50943 0.24469 0.43430 1.13234 0.85940 0.94067 0.94016 1.26686 1.13632 1.03828 0.47373 0.34634 0.33172 1.13235 0.85939 0.95160 0.89349 1.01520 1.17426 1.25829 0.23353 0.40647 0.50755 1.13254 0.85915 0.97756 0.85196 1.27063 1.08044 1.02539 0.40529 0.24858 0.37154 1.15932 0.83103 0.83012 0.81996 0.98387 0.94549 1.14549 0.19963 0.23082 0.48451 1.17450 0.81364 0.73093 0.60680 0.87079 0.80513 0.81810 -0.04401 0.09484 0.03371 1.17448 0.81367 0.73113 0.60187 0.88419 0.87555 0.74274 0.05817 0.01591 0.00546 1.17439 0.81386 0.73224 0.52799 0.86025 0.83604 0.85443 0.03149 -0.07329 -0.04674 1.17424 0.81404 0.71647 0.71297 0.87730 0.90941 0.89653 0.17603 0.20330 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0.54184 0.91814 0.80463 0.87745 0.11375 0.19306 0.04678 1.17442 0.81415 0.75484 0.54070 0.80859 0.89379 0.90044 0.21275 0.13926 -0.00024 0.51192 0.22685 0.50757 0.22848 0.50967 0.24329 0.51221 0.23016 0.49899 0.20446 0.49672 0.21073 0.48133 0.15902 0.46893 0.16289 0.51847 0.22471 0.51819 0.22832 0.51031 0.19119 0.51318 0.21230 0.47200 0.14534 0.51602 0.25646 0.51616 0.25474 0.51578 0.25455 0.51615 0.25852 0.51572 0.25365 0.51586 0.25499 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 O O 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 -0.489437 -0.465827 -0.432142 -0.223081 -0.630245 0.095574 0.096851 0.289346 -0.677375 -0.598923 0.379936 0.397592 0.127819 -0.407932 -0.401130 -0.390175 -0.384390 -0.243446 -0.269753 -0.241491 -0.237219 -0.240028 -0.238716 0.261230 0.263955 0.247043 0.257632 0.296550 0.292548 0.359649 0.368178 0.256826 0.253485 0.298506 0.274520 0.382663 0.227518 0.229097 0.229669 0.225335 0.230631 0.229154 0.00000 2.87682063e-01 -1.16597559e-01 3.27830735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7312 -0.2964 0.8333 1.1475 -125.9801 -124.3459 -134.7183 6.6982 7.3300 2.9099 2.3680 4.0022 -6.3702 6.6982 7.3300 2.9099 -37.3618 -2.4151 -10.8727 38.4136 -19.6883 -19.7082 16.4006 15.6709 -0.4183 4.4138 -3613.4701 -3188.2372 -1171.7112 130.2684 7.6503 -273.5414 -174.6194 -18.6520 -200.5266 -1226.8973 -928.1038 -672.2530 -80.9050 14.7294 -66.8135 0 -1051.6198869 5.703E-9 2.832E-5 1.7605468,2.975542,-4.7360888,4.9799414,5.4496714,2.1634499 C01 [X(C18H19N1O4)] 0.2876821 -0.1165976 0.3278307 @ -0.000050986 0.000050308 -0.000100611 0.000023081 0.000021496 -0.000066778 0.000008828 0.000000593 -0.000005081 0.000027658 -0.000068037 -0.000016331 -0.000017650 0.000017871 0.000000183 0.000065754 -0.000074046 0.000129818 -0.000013712 -0.000011508 0.000068778 0.000053376 -0.000019935 -0.000068781 0.000027314 0.000013015 -0.000033087 -0.000007820 0.000039273 0.000048081 -0.000060216 0.000027753 0.000031190 -0.000019400 -0.000006245 -0.000033550 -0.000060212 0.000079895 0.000051973 0.000003899 -0.000027969 -0.000003793 0.000014986 0.000000617 0.000016727 0.000031442 0.000018814 -0.000015772 -0.000007332 0.000014984 0.000014751 0.000010997 -0.000003063 0.000002623 -0.000000784 0.000001996 -0.000000198 -0.000012049 -0.000012543 -0.000006538 0.000000336 0.000006007 -0.000016491 -0.000004547 0.000005808 0.000018187 -0.000003191 0.000003509 -0.000012236 -0.000001019 -0.000004951 0.000005027 -0.000000161 0.000002748 0.000013909 0.000000498 -0.000013868 -0.000011191 -0.000001024 -0.000006813 -0.000019440 0.000011784 -0.000004589 -0.000005541 -0.000003141 -0.000011668 -0.000012173 0.000010422 -0.000000224 0.000026989 -0.000012880 -0.000008673 0.000008114 -0.000005080 -0.000004166 0.000007698 -0.000012213 -0.000006795 -0.000003250 -0.000003473 -0.000001294 0.000007305 -0.000000694 0.000001447 -0.000013925 0.000001212 -0.000007534 -0.000000930 -0.000001801 -0.000006139 0.000009445 0.000001808 -0.000007134 -0.000007391 0.000001954 0.000003729 0.000005791 -0.000000543 0.000003829 -0.000011519 0.000002260 -0.000003837 0.000009473 0.000002322 -0.000002666 -0.000011456 294.1968999999998 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,9,10,11,12,13,8,6,7,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,21.1/rA:42OOOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5;s6s8;s7s8;s6;s7;s3s4s8;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s9;s9;s10;s10;s5;s5;s1;s2;s14;s15;s16;s17;s3;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000266708 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,9,10,11,12,13,8,6,7,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,21.1/rA:42OOOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5;s6s8;s7s8;s6;s7;s3s4s8;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s9;s9;s10;s10;s5;s5;s1;s2;s14;s15;s16;s17;s3;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-538.inp" -scrdir="/scratch/" chk=000266708-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 000266708 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000383 0.000089 0.087133 0.026086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.785293e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1999.1097447411 268 628 268 83 83 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 0 294.1968999999998 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,9,10,11,12,13,8,6,7,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,21.1/rA:42OOOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5;s6s8;s7s8;s6;s7;s3s4s8;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s9;s9;s10;s10;s5;s5;s1;s2;s14;s15;s16;s17;s3;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.586187 0.000000 4.883848 5.477481 0.000000 3.713542 5.374024 2.317006 0.000000 4.537674 4.750212 2.733729 3.497860 0.000000 1.510607 2.513665 4.750780 3.924434 3.573881 0.000000 2.370662 1.470964 4.529009 4.466883 3.361751 1.584260 0.000000 3.167687 3.782573 2.415510 2.499643 1.482269 2.511050 2.500783 0.000000 2.482954 3.757373 3.788819 2.907421 2.495219 1.548307 2.482654 1.561864 0.000000 2.812703 2.494885 3.044977 3.437604 2.584288 2.426440 1.564825 1.575949 2.480264 0.000000 2.452566 3.265036 6.204576 5.205064 4.688256 1.526651 2.670936 3.880281 2.608638 3.872510 0.000000 3.803373 2.402949 5.280635 5.589886 3.452822 2.659897 1.533613 3.240120 3.285459 2.562381 3.202818 0.000000 3.719382 4.800099 1.405052 1.247620 2.423447 3.600085 3.764249 1.532352 2.553072 2.528272 5.004730 4.708832 0.000000 3.370293 4.664587 6.766900 5.478681 5.156903 2.561166 3.926167 4.499354 2.987965 4.908023 1.420038 4.342360 5.471211 0.000000 4.510429 3.661309 5.827245 6.011359 3.466378 3.085939 2.611746 3.641529 3.374516 3.543998 3.192146 1.417027 5.172646 3.955972 0.000000 3.186393 3.145244 7.260264 6.429323 5.731140 2.559580 3.101666 4.961793 3.900662 4.573995 1.420969 3.369660 6.157283 2.443484 3.494706 0.000000 4.838088 2.771930 5.886424 6.580433 4.315941 3.934184 2.518798 4.240128 4.596619 3.239868 4.482708 1.419868 5.594044 5.692953 2.437765 4.351895 0.000000 4.555656 5.654313 8.177130 6.846752 6.461944 3.862531 5.102001 5.892790 4.393274 6.232739 2.463627 5.329257 6.881308 1.413468 4.797467 2.825139 6.586526 0.000000 5.909979 4.780564 6.817858 7.259456 4.323022 4.497866 3.897820 4.828202 4.704777 4.724548 4.457993 2.460646 6.336886 5.088962 1.414607 4.542638 2.816080 5.706217 0.000000 4.418807 4.479906 8.585540 7.625562 6.922995 3.856671 4.493108 6.247995 5.053580 5.968476 2.458349 4.564864 7.434347 2.818214 4.417127 1.410321 5.462884 2.442596 5.217071 0.000000 6.160887 4.135729 6.869238 7.736730 5.031975 5.115323 3.834384 5.294549 5.645427 4.500149 5.454803 2.462114 6.685341 6.529647 2.820092 5.227794 1.410351 7.273306 2.439336 6.124780 0.000000 4.989510 5.584086 8.996136 7.812570 7.245795 4.373551 5.336169 6.648169 5.259986 6.685027 2.849027 5.426082 7.753137 2.448840 4.998800 2.452401 6.492483 1.412710 5.766897 1.415133 7.098380 0.000000 6.621503 4.979746 7.290738 8.040153 5.037422 5.351510 4.382923 5.545980 5.696279 5.122330 5.453953 2.852435 7.013818 6.283155 2.452998 5.318871 2.449954 6.898939 1.412045 6.026578 1.415062 6.786400 0.000000 3.430400 4.431120 4.372590 3.682514 2.442572 2.213208 3.057306 2.176821 1.102194 3.237801 2.757225 3.377312 3.265800 2.809216 2.998213 4.050768 4.738703 4.104049 4.182911 5.030228 5.564771 5.060022 5.342438 0.000000 2.572759 4.476188 3.911567 2.377909 3.211634 2.197269 3.383391 2.201754 1.103476 3.223797 3.077772 4.353242 2.528096 3.128002 4.438552 4.444862 5.651525 4.497561 5.760643 5.491701 6.738913 5.520808 6.791367 1.780410 0.000000 2.525454 2.558023 3.093888 3.209754 3.466699 2.771889 2.168359 2.222398 2.980809 1.105106 4.249589 3.456670 2.573474 5.298335 4.530920 4.904302 4.022479 6.619366 5.753999 6.304662 5.361164 7.052312 6.107624 3.939869 3.421369 0.000000 3.871429 2.970462 3.086265 4.142635 2.687281 3.419550 2.238260 2.224444 3.405349 1.101569 4.771147 2.698260 3.057709 5.838114 3.738567 5.335749 2.927135 7.126808 4.672500 6.716359 4.052742 7.509050 4.807832 3.982667 4.204967 1.796176 0.000000 4.737882 4.584583 3.693750 4.391605 1.026651 3.536667 3.175799 2.100256 2.731265 2.826158 4.428347 2.831937 3.349505 4.941199 2.603604 5.330527 3.684672 6.143727 3.323413 6.454515 4.226871 6.814434 4.076328 2.417228 3.649848 3.867565 2.838488 0.000000 5.231844 5.242812 2.333684 3.768768 1.026300 4.418399 3.976616 2.102418 3.409822 2.916170 5.626635 4.035116 2.591465 6.164172 4.196625 6.606499 4.626997 7.478635 4.891734 7.841456 5.268149 8.231888 5.387680 3.460698 4.037430 3.701007 2.680031 1.703709 0.000000 0.989334 3.471117 5.468511 3.920340 5.140735 2.052777 3.256217 3.798024 2.824001 3.719519 2.515117 4.589975 4.194114 3.072175 5.107739 3.322293 5.707722 4.150105 6.507726 4.336993 6.985646 4.686370 7.336559 3.670878 2.583348 3.422930 4.802865 5.367995 5.897816 0.000000 1.952690 0.998988 5.457150 5.026701 5.085269 2.463794 1.974110 3.892164 3.739806 2.719357 3.265647 3.238172 4.666972 4.589207 4.390979 3.262129 3.753763 5.597480 5.614280 4.570214 5.127690 5.594838 5.927547 4.572917 4.233311 2.414442 3.405138 5.084320 5.598983 2.787102 0.000000 3.547694 5.182899 6.279416 4.849207 4.767210 2.776553 4.240973 4.167544 2.617118 4.905867 2.187475 4.743693 4.953427 1.095971 4.303908 3.442763 6.153154 2.167898 5.454761 3.914077 7.005496 3.434337 6.716620 2.339879 2.496371 5.292734 5.855650 4.703618 5.772612 3.189148 5.057076 0.000000 4.241954 4.046902 5.803436 5.632231 3.386187 2.735575 2.863520 3.485316 2.819289 3.763607 2.621979 2.187849 4.955294 3.070101 1.094121 3.243662 3.438539 3.941798 2.163528 4.070763 3.913391 4.375993 3.432715 2.216880 3.778900 4.689005 4.200589 2.645501 4.285742 4.662852 4.583045 3.315534 0.000000 3.210956 2.367602 7.171418 6.588528 5.797489 2.751377 2.741860 4.993228 4.227994 4.267705 2.174070 3.000865 6.202524 3.433323 3.504660 1.094944 3.704402 3.920069 4.502121 2.180486 4.655679 3.446559 5.006351 4.525840 4.880277 4.542422 4.904207 5.387334 6.564493 3.593180 2.625786 4.346357 3.582492 0.000000 4.806999 2.447044 5.871846 6.632002 4.794274 4.222912 2.673281 4.498428 4.999852 3.195192 4.931513 2.169047 5.675372 6.250009 3.425141 4.730048 1.094301 7.186723 3.910161 5.907321 2.179184 7.044553 3.443623 5.352505 5.975382 3.727651 2.786282 4.350381 4.985919 5.738023 3.390657 6.720715 4.340318 3.909613 0.000000 5.445360 6.251489 0.994937 2.391211 3.652125 5.499772 5.391466 3.285888 4.514202 3.906834 6.949368 6.238020 1.971826 7.439933 6.793636 8.040245 6.840263 8.848103 7.803028 9.354618 7.844196 9.720137 8.284842 5.132566 4.432411 3.755667 3.985486 4.641646 3.233440 5.937311 6.120916 6.881812 6.718132 7.972069 6.764384 0.000000 5.396195 6.693693 8.749770 7.296226 7.031992 4.735702 6.054700 6.548260 5.013275 7.074098 3.452626 6.268168 7.431575 2.176532 5.611594 3.920959 7.559436 1.095837 6.440653 3.438313 8.192225 2.179483 7.706057 4.611474 4.964797 7.464407 7.980643 6.753815 8.057380 4.886301 6.604623 2.488594 4.665288 5.015880 8.202497 9.368590 0.000000 6.601454 5.741979 7.442755 7.783956 4.797241 5.125837 4.782069 5.445136 5.171524 5.584310 4.893766 3.447488 6.918759 5.244484 2.174080 5.044156 3.911826 5.697250 1.095837 5.505609 3.435880 5.821633 2.179031 4.448996 6.153624 6.628821 5.593706 3.789851 5.407441 7.091768 6.518634 5.545321 2.477704 5.194190 5.005801 8.407155 6.283361 0.000000 5.193868 4.864362 9.423232 8.564397 7.775140 4.729920 5.127429 7.112520 6.021503 6.659226 3.447667 5.083595 8.328667 3.914026 5.024845 2.172138 5.750173 3.436588 5.652914 1.095827 6.303000 2.179543 6.269042 6.027646 6.507922 6.966547 7.322549 7.252095 8.651055 5.171175 5.007855 5.009894 4.857766 2.507588 6.123256 10.209987 4.345880 5.969052 0.000000 7.000683 4.770172 7.525889 8.564523 5.900773 6.072378 4.691679 6.169521 6.641060 5.244558 6.448674 3.450673 7.480354 7.573609 3.915981 6.116315 2.173187 8.290810 3.434862 6.978578 1.095948 8.028576 2.180771 6.618146 7.724650 6.014777 4.653620 5.148314 6.003006 7.862760 5.763207 8.074866 5.009174 5.433558 2.507592 8.474610 9.229609 4.345773 7.037703 0.000000 6.040544 6.587236 10.078435 8.855915 8.279689 5.469150 6.402985 7.728299 6.325770 7.773526 3.944799 6.413000 8.827498 3.442936 5.914589 3.445284 7.411813 2.180612 6.534369 2.183469 7.912776 1.095775 7.524290 6.070200 6.549031 8.138902 8.580748 7.814189 9.271513 5.684412 6.600250 4.338147 5.308297 4.352702 7.978714 10.796945 2.514187 6.481264 2.514390 8.805665 0.000000 7.710650 6.036053 8.197124 9.044305 5.905082 6.422237 5.478367 6.547275 6.714767 6.174490 6.446020 3.948185 7.993807 7.191372 3.446810 6.254279 3.444246 7.699454 2.181071 6.825213 2.184533 7.533268 1.095750 6.280505 7.802692 7.167491 5.790453 4.923848 6.184788 8.410151 6.995200 7.623274 4.334982 5.962789 4.351806 9.186351 8.450574 2.515416 6.984816 2.517980 8.177740 0.000000 C18H19NO4 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 0 294.1968999999998 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,9,10,11,12,13,8,6,7,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,21.1/rA:42OOOO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5;s6s8;s7s8;s6;s7;s3s4s8;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s9;s9;s10;s10;s5;s5;s1;s2;s14;s15;s16;s17;s3;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3222628 0.2403998 0.1721320 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= 79941 LenC2= 14046 LenP2D= 45127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.86D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 258 259 259 259 259 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1051.19508861290 -1051.21534007530 -0.020251462403 -1051.49269624571 -0.277356170407 -1051.22156505248 0.271131193228 -1051.59528759939 -0.373722546911 -1051.61792510535 -0.022637505964 -1051.61964264733 -0.001717541980 -1051.61981525294 -0.000172605605 -1051.61982801632 -0.000012763383 -1051.61987530037 -0.000047284045 -1051.61987912879 -0.000003828418 -1051.61987711276 0.000002016029 -1051.61988050109 -0.000003388329 -1051.61988059206 -0.000000090974 -1051.61988059607 -0.000000004010 -1051.61988059652 -0.000000000449 -1051.61988059660 -0.000000000079 -1051.61988059651 0.000000000086 -1051.61988060 18 1.046500735265e+03 -6.452957728142e+03 2.355727367539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237766 IEndB= 237766 NGot= 402653184 MDV= 402504151 LenX= 402504151 LenY= 402431886 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= 402652492 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= 810000000 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= 1.54D-14 1.00D-09 XBig12= 3.35D+02 6.86D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.20D+02 4.05D+00. 126 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 3.31D-01 5.19D-02. 126 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.48D-04 8.75D-04. 96 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 2.68D-08 1.68D-05. 9 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 3.09D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 2.17D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.37D-14 Solved reduced A of dimension 612 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.823 1.676 215.047 -13.690 12.970 170.946 357.894 7.748 392.756 -39.330 47.771 359.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7989.800S Sat Mar 3 17:03:29 2018 -18.81594 -18.77584 -18.77257 -18.75170 -13.97556 -10.03884 -9.97471 -9.96950 -9.96087 -9.92152 -9.91793 -9.91341 -9.91307 -9.91255 -9.90998 -9.90825 -9.90761 -9.90734 -9.90678 -9.90469 -9.90169 -9.90112 -9.89755 -1.02203 -0.95075 -0.94192 -0.91617 -0.82338 -0.78454 -0.77805 -0.74195 -0.69593 -0.68913 -0.67930 -0.67516 -0.64668 -0.64108 -0.59414 -0.56665 -0.55370 -0.54625 -0.54113 -0.51497 -0.50924 -0.48442 -0.47111 -0.45547 -0.44475 -0.43989 -0.43506 -0.42130 -0.41533 -0.41077 -0.40321 -0.40020 -0.39053 -0.38849 -0.38171 -0.37800 -0.37181 -0.36157 -0.35684 -0.35158 -0.34366 -0.33371 -0.33164 -0.31962 -0.31487 -0.31339 -0.30601 -0.30411 -0.30008 -0.29677 -0.28189 -0.27645 -0.24474 -0.23925 -0.23312 -0.23010 -0.22468 -0.21994 -0.21529 -0.18088 -0.05639 -0.05323 -0.04650 -0.04067 -0.03740 0.02801 0.03447 0.06213 0.07657 0.08116 0.08659 0.09226 0.09654 0.10292 0.11718 0.11906 0.12385 0.12746 0.13324 0.13476 0.13607 0.14149 0.14337 0.14409 0.14911 0.16068 0.17001 0.17195 0.17228 0.18425 0.18956 0.19455 0.20510 0.20616 0.21316 0.21813 0.22851 0.23235 0.24519 0.24964 0.25341 0.26227 0.26630 0.27013 0.27520 0.28360 0.29304 0.30147 0.30629 0.31513 0.31898 0.32195 0.33359 0.33680 0.34723 0.35178 0.35529 0.35987 0.36438 0.36836 0.37627 0.37755 0.38055 0.38905 0.39185 0.39583 0.40341 0.40669 0.41162 0.41766 0.42169 0.42634 0.43250 0.44005 0.44292 0.45746 0.47188 0.47444 0.47514 0.48113 0.48581 0.49101 0.50621 0.51268 0.52576 0.53191 0.54453 0.55738 0.56969 0.57407 0.58864 0.59379 0.59544 0.60959 0.62045 0.62620 0.62966 0.63546 0.64239 0.64943 0.65223 0.67042 0.67905 0.69413 0.70887 0.71210 0.72315 0.73539 0.75344 0.76084 0.77706 0.78467 0.81752 0.82264 0.83866 0.84903 0.86101 0.87165 0.87564 0.90785 0.91479 0.92502 0.93141 0.94228 0.94667 0.96007 0.97621 0.99109 1.00026 1.01093 1.02764 1.03830 1.03985 1.05263 1.07144 1.08033 1.10145 1.10926 1.12988 1.15263 1.16203 1.17917 1.19271 1.20249 1.21140 1.23016 1.24753 1.29454 1.30301 1.33494 1.35745 1.37963 1.40805 1.43677 1.50984 1.53550 1.54111 1.56104 1.63761 1.70889 1.76901 1.83687 22.31290 22.38879 22.42296 22.54071 22.55440 22.55890 22.56285 22.60836 22.63791 22.64577 22.67444 22.68675 22.69646 22.70778 22.71519 22.75938 22.78106 22.78982 31.53175 41.45911 41.53404 41.55484 41.59667 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 O O 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 -0.489348 -0.465906 -0.432140 -0.223063 -0.630230 0.095290 0.097381 0.289618 -0.677663 -0.599094 0.379875 0.397832 0.127677 -0.407902 -0.401421 -0.390127 -0.384649 -0.243410 -0.269735 -0.241472 -0.237169 -0.239985 -0.238747 0.261347 0.263997 0.247025 0.257624 0.296540 0.292558 0.359656 0.368168 0.256835 0.253605 0.298459 0.274576 0.382671 0.227490 0.229085 0.229670 0.225319 0.230615 0.229147 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 23 O O O O N C C C C C C C C C C C C C C C C C C -0.129692 -0.097738 -0.049469 -0.223063 -0.041131 0.095290 0.097381 0.289618 -0.152319 -0.094445 0.379875 0.397832 0.127677 -0.151067 -0.147816 -0.091668 -0.110073 -0.015920 -0.040650 -0.011802 -0.011850 -0.009371 -0.009600 0.00000 2.66133889e-01 1.34540029e-01 -3.39044615e-01 2.19822565e+02 1.67591949e+00 2.15046899e+02 -1.36904921e+01 1.29695131e+01 1.70945629e+02 -7.6694 -0.0006 -0.0005 0.0007 1.1707 9.2885 38.5443 43.1041 48.7165 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 38.5152 43.0731 48.7124 49.0155 64.5002 93.2314 101.1991 114.3857 167.8172 195.7718 220.2893 230.4283 248.5172 255.7058 268.7711 299.6042 311.2093 316.5940 331.2160 349.8563 375.0042 393.3467 402.4543 405.0879 416.4438 436.4371 486.8936 541.5084 547.3942 566.3069 580.5650 594.2086 612.6060 614.8891 618.7539 626.1031 646.0979 683.9142 693.0377 706.0840 711.2205 737.1468 760.9482 773.1307 782.6804 802.8388 826.8205 856.4689 863.4225 886.3684 909.8966 924.1107 936.5216 968.3014 979.4168 987.7928 989.5001 991.4828 993.2345 997.2794 1009.4056 1014.7654 1029.2245 1030.9114 1046.0756 1060.0454 1063.1640 1069.7070 1091.3426 1101.2120 1113.2964 1147.4579 1173.7786 1174.3589 1183.2697 1196.1483 1198.7838 1232.5531 1244.1042 1253.5181 1270.0689 1280.6029 1319.2962 1327.1011 1331.5292 1356.5346 1375.6413 1376.4293 1381.3518 1434.9826 1436.6766 1438.7914 1463.7304 1485.5165 1487.8678 1586.0230 1589.0232 1612.2991 1613.8089 1635.9226 1667.1717 3019.3146 3025.7401 3087.8217 3097.5042 3122.3967 3124.2185 3130.0991 3134.4536 3141.6798 3150.9445 3151.4370 3160.6574 3164.2859 3169.2793 3436.5393 3439.1806 3519.7600 3565.6847 3586.9113 5.0993 4.2711 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