Gaussian 09 GINC-KIMIK2067 CBGUSER 000254471 EM64L-G09RevD.01 14-Feb-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 300.1815999999998 0 1 AuxInfo=1/0/N:23,21,22,11,12,19,20,9,10,15,16,18,17,13,14,8,7,6,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:43O1OO1OO1NNCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s1s7s8;s2s3s6;s7;s2;s4s5s15;s16;s18;s18;s19;s20;s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s15;s16;s16;s19;s20;s4;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24260.inp" -scrdir="/scratch/" chk=000254471.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 000254471 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 13 14 16 14 17 40 17 8 14 32 13 15 33 9 10 13 11 24 25 12 26 27 12 28 29 30 31 17 34 35 18 36 37 19 20 21 38 22 39 23 41 23 42 43 1.2176 1.3836 1.4653 1.2116 1.3773 0.9949 1.2044 1.4944 1.4068 1.0289 1.4025 1.4726 1.024 1.5503 1.547 1.5539 1.5378 1.1082 1.1028 1.5354 1.1023 1.1127 1.5424 1.104 1.1034 1.1041 1.1039 1.5154 1.1187 1.1282 1.5018 1.1065 1.1068 1.4031 1.4019 1.3966 1.0951 1.3981 1.0886 1.3991 1.0892 1.3985 1.0886 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 14 17 8 8 14 13 13 15 6 6 6 9 9 10 8 8 8 11 11 24 8 8 8 12 12 26 9 9 9 12 12 28 10 10 10 11 11 30 1 1 7 2 2 3 7 7 7 17 17 34 2 2 2 18 18 36 4 4 5 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 40 14 32 32 15 33 33 9 10 13 10 13 13 11 24 25 24 25 25 12 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 7 8 8 3 6 6 17 34 35 34 35 35 18 36 37 36 37 37 5 15 15 19 20 20 21 38 38 22 39 39 23 41 41 23 42 42 22 43 43 116.715 112.5984 119.5577 114.0025 115.5971 118.6228 120.4542 115.0413 108.5962 112.3614 110.2509 105.147 109.7229 110.6054 106.1891 109.7178 112.5675 110.3259 112.4583 105.6236 106.1387 112.5699 109.5757 112.6183 110.9238 105.0752 107.3608 110.669 111.0383 110.9947 110.7651 106.0614 107.3627 110.8591 110.7212 110.7296 111.1309 106.085 121.1069 122.0861 116.3304 124.1265 107.6107 128.0366 113.2354 109.2363 110.1172 108.7878 108.7346 106.5002 109.4582 100.7949 109.1187 113.7746 112.685 110.2933 120.2835 110.7365 128.9203 119.8201 120.2684 119.9114 119.9571 119.7291 120.3108 119.9071 120.2627 119.8299 120.1046 119.834 120.0614 120.1309 119.8721 119.997 119.9866 119.9955 120.0179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 40 40 14 14 14 32 32 32 8 8 32 32 15 15 33 33 13 13 13 33 33 33 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 13 6 6 9 9 10 10 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 7 7 34 34 35 35 2 2 36 36 37 37 16 16 20 20 16 16 19 19 18 18 38 38 18 18 39 39 19 19 41 41 20 20 42 42 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 16 16 16 17 17 8 8 8 8 8 8 14 14 14 14 13 13 13 13 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 6 18 36 37 5 15 9 10 13 9 10 13 2 3 2 3 1 8 1 8 17 34 35 17 34 35 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 1 7 1 7 1 7 12 28 29 12 28 29 12 28 29 11 30 31 11 30 31 11 30 31 10 30 31 10 30 31 10 30 31 4 5 4 5 4 5 19 20 19 20 19 20 21 38 21 38 22 39 22 39 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 43 1.4493 176.3659 85.5341 -154.2922 -38.2023 5.2714 -177.2955 -176.4644 -60.5823 63.2934 -33.6946 82.1875 -153.9367 155.8259 -29.5176 13.6217 -171.7218 14.7732 -172.9878 166.4457 -21.3153 108.5144 -130.0841 -13.4576 -44.6468 76.7547 -166.6187 93.7867 -146.9855 -29.6781 -26.673 92.5548 -150.1378 -145.6439 -26.4161 90.8913 -90.413 33.2184 149.7533 27.5303 151.1617 -92.3034 145.9086 -90.4599 26.0749 -144.4106 43.4329 96.0281 -76.1285 -19.5248 168.3187 15.7454 137.0203 -105.4685 -103.0831 18.1918 135.703 139.2786 -99.4465 18.0647 -17.9829 103.0819 -139.4569 -141.5841 -20.5193 96.9419 100.9679 -137.9673 -20.5061 1.3626 -119.7836 122.5794 -119.7075 119.1463 1.5093 122.7482 1.6019 -116.0351 32.6665 -150.1828 -88.9869 88.1638 155.4081 -27.4412 -83.5155 96.5919 164.6027 -15.2899 38.0969 -141.7957 -179.4437 1.1835 0.4492 -178.9235 179.3419 -0.8546 -0.5506 179.2529 -0.0514 179.9298 179.3177 -0.7011 0.2549 -179.819 -179.5495 0.3766 -0.2452 179.815 179.7737 -0.1661 0.1432 -179.917 -179.7828 0.157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 258 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 13702 LenP2D= 42526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 9.94D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00220 0.00290 0.00443 0.00471 0.00686 0.00793 0.01009 0.01107 0.01317 0.01535 0.01691 0.01951 0.01988 0.02043 0.02083 0.02090 0.02095 0.02104 0.02106 0.02112 0.02114 0.02121 0.02188 0.02492 0.03757 0.04069 0.04149 0.04264 0.04838 0.04904 0.05141 0.05297 0.05434 0.05474 0.05535 0.05869 0.06295 0.06866 0.07021 0.07094 0.07162 0.07192 0.07223 0.07630 0.08589 0.09113 0.09444 0.10603 0.11291 0.11747 0.12935 0.13508 0.14047 0.14612 0.15718 0.15985 0.15999 0.16001 0.16001 0.16010 0.16034 0.18269 0.20450 0.21924 0.22004 0.22023 0.22260 0.22785 0.23401 0.23601 0.24358 0.24909 0.25028 0.25198 0.25865 0.26073 0.26505 0.26583 0.26749 0.27538 0.28212 0.28823 0.29823 0.30339 0.30970 0.31380 0.32003 0.32406 0.32641 0.32817 0.32992 0.33243 0.33246 0.33257 0.33285 0.33316 0.33361 0.33605 0.34303 0.34836 0.34916 0.34961 0.34969 0.35013 0.35551 0.37977 0.41675 0.41818 0.42865 0.42983 0.43777 0.45358 0.45626 0.45858 0.46286 0.46731 0.48606 0.49819 0.50220 0.86518 0.97054 1.02140 RFO step: Lambda=-1.59264859D-07. 1 2 3 0.00222706 0.00000244 0.00000000 0.00000131 0.00000061 0.00000061 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 A76 A77 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 2.40146 2.66874 2.84035 2.37764 2.65502 1.87945 2.35546 2.80580 2.61037 1.93191 2.59692 2.75840 1.93104 2.95024 2.93908 2.93206 2.94635 2.08531 2.09105 2.93245 2.08121 2.08601 2.96199 2.08650 2.08920 2.08834 2.08638 2.86594 2.09209 2.09551 2.85990 2.08144 2.08586 2.68289 2.67932 2.66880 2.07127 2.66999 2.07339 2.67424 2.07062 2.67268 2.07069 2.07095 2.01270 1.91584 2.17060 2.06463 2.02352 2.09991 2.10531 2.07499 1.88220 1.96308 1.96577 1.77120 1.91889 1.95128 1.83969 1.86998 1.96349 1.92866 1.98238 1.87712 1.82552 1.95403 1.86234 1.98616 1.94661 1.88578 1.84341 1.92760 1.94442 1.95364 1.93238 1.86396 1.84700 1.92801 1.94097 1.92450 1.95617 1.86824 2.13271 2.11447 2.03474 2.17402 1.89550 2.21326 1.97970 1.93352 1.93828 1.89063 1.88118 1.83378 1.94680 1.79882 1.87884 1.95308 1.94949 1.93008 2.13845 1.95828 2.18642 2.10134 2.10213 2.07971 2.09958 2.07981 2.10377 2.10467 2.08646 2.09206 2.09790 2.09144 2.09383 2.09343 2.09454 2.09521 2.09107 2.09639 2.09573 0.06250 -3.10761 1.60184 -2.58310 -0.54262 0.00858 -3.12480 -2.85736 -0.91885 1.30535 0.03849 1.97700 -2.08199 3.01116 -0.15977 0.11009 -3.06084 0.05394 -3.14118 3.11183 -0.08328 -3.09887 -0.96835 1.06256 0.12498 2.25550 -1.99677 1.40335 -2.82515 -0.76582 -0.66264 1.39204 -2.83181 -2.73049 -0.67581 1.38352 -1.29750 0.86113 2.92093 0.70938 2.86801 -1.35538 2.75382 -1.37074 0.68906 -2.94701 0.24750 1.23669 -1.85198 -0.71658 2.47794 0.36710 2.48260 -1.73209 -1.64759 0.46791 2.53640 2.52433 -1.64335 0.42514 -0.49245 1.59051 -2.62078 -2.63028 -0.54731 1.52458 1.51404 -2.68618 -0.61429 0.07596 -2.00932 2.19451 -2.02256 2.17534 0.09598 2.18302 0.09775 -1.98161 -0.04778 3.10230 -2.20199 0.94809 2.10560 -1.02750 -1.51243 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0.00004 -0.00004 0.00007 0.00001 -0.00006 0.00004 0.00009 -0.00009 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00009 -0.00006 -0.00002 0.00001 -0.00019 0.00013 0.00064 0.00078 0.00064 0.00165 0.00179 0.00165 0.00043 0.00065 -0.00057 -0.00035 -0.00055 -0.00021 0.00086 0.00119 0.00228 0.00235 0.00215 0.00089 0.00096 0.00076 -0.00023 -0.00011 -0.00021 -0.00054 -0.00042 -0.00052 -0.00031 -0.00018 -0.00029 -0.00047 -0.00055 -0.00041 -0.00030 -0.00038 -0.00024 -0.00038 -0.00046 -0.00033 -0.00114 -0.00147 -0.00116 -0.00149 -0.00103 -0.00137 0.00116 0.00125 0.00128 0.00110 0.00119 0.00122 0.00116 0.00124 0.00128 0.00102 0.00129 0.00122 0.00115 0.00142 0.00135 0.00099 0.00125 0.00119 -0.00130 -0.00152 -0.00152 -0.00150 -0.00172 -0.00172 -0.00146 -0.00168 -0.00169 0.00036 0.00069 0.00047 0.00080 0.00058 0.00092 -0.00153 -0.00156 -0.00151 -0.00154 -0.00160 -0.00163 0.00010 0.00031 0.00013 0.00034 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0.00009 0.00008 0.00011 0.00005 -0.00011 0.00006 0.00009 -0.00010 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00015 0.00035 0.00058 0.00055 0.00057 0.00005 -0.00003 0.00154 0.00162 0.00146 0.00173 0.00181 0.00164 -0.00004 0.00016 -0.00023 -0.00003 -0.00042 -0.00015 0.00108 0.00135 0.00201 0.00210 0.00201 0.00056 0.00065 0.00055 -0.00039 -0.00032 -0.00038 -0.00067 -0.00060 -0.00066 -0.00035 -0.00028 -0.00033 -0.00053 -0.00057 -0.00045 -0.00037 -0.00042 -0.00030 -0.00048 -0.00053 -0.00041 -0.00145 -0.00173 -0.00156 -0.00184 -0.00134 -0.00162 0.00145 0.00161 0.00161 0.00152 0.00168 0.00168 0.00147 0.00163 0.00163 0.00125 0.00146 0.00140 0.00131 0.00152 0.00146 0.00117 0.00139 0.00133 -0.00161 -0.00185 -0.00182 -0.00181 -0.00204 -0.00202 -0.00179 -0.00202 -0.00200 0.00154 0.00147 0.00166 0.00159 0.00161 0.00153 -0.00199 -0.00207 -0.00179 -0.00187 -0.00206 -0.00214 0.00002 0.00019 0.00009 0.00027 0.00002 0.00004 -0.00006 -0.00004 -0.00007 0.00000 -0.00024 -0.00018 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00006 -0.00003 0.00003 0.00000 0.00002 -0.00001 2.40146 2.66860 2.84056 2.37763 2.65494 1.87946 2.35544 2.80563 2.61048 1.93194 2.59699 2.75825 1.93103 2.95011 2.93935 2.93217 2.94617 2.08531 2.09109 2.93254 2.08118 2.08598 2.96197 2.08650 2.08920 2.08830 2.08640 2.86595 2.09212 2.09555 2.85982 2.08144 2.08584 2.68285 2.67933 2.66882 2.07127 2.66993 2.07337 2.67421 2.07062 2.67269 2.07068 2.07094 2.01251 1.91577 2.17088 2.06455 2.02337 2.10038 2.10489 2.07505 1.88228 1.96333 1.96574 1.77112 1.91893 1.95102 1.83960 1.86991 1.96355 1.92879 1.98239 1.87708 1.82561 1.95396 1.86226 1.98610 1.94654 1.88596 1.84341 1.92773 1.94431 1.95371 1.93231 1.86395 1.84707 1.92814 1.94080 1.92459 1.95608 1.86822 2.13296 2.11437 2.03460 2.17399 1.89554 2.21327 1.97977 1.93329 1.93833 1.89079 1.88111 1.83379 1.94672 1.79866 1.87878 1.95316 1.94957 1.93019 2.13849 1.95817 2.18648 2.10143 2.10203 2.07972 2.09957 2.07984 2.10375 2.10467 2.08646 2.09205 2.09789 2.09143 2.09384 2.09342 2.09454 2.09521 2.09107 2.09638 2.09573 0.06265 -3.10726 1.60242 -2.58255 -0.54205 0.00862 -3.12483 -2.85582 -0.91723 1.30681 0.04022 1.97881 -2.08034 3.01111 -0.15961 0.10985 -3.06087 0.05351 -3.14133 3.11291 -0.08193 -3.09687 -0.96625 1.06457 0.12553 2.25615 -1.99622 1.40296 -2.82548 -0.76620 -0.66331 1.39144 -2.83247 -2.73084 -0.67609 1.38319 -1.29803 0.86056 2.92047 0.70901 2.86760 -1.35568 2.75333 -1.37127 0.68865 -2.94846 0.24577 1.23513 -1.85382 -0.71792 2.47632 0.36855 2.48421 -1.73049 -1.64607 0.46959 2.53808 2.52580 -1.64172 0.42677 -0.49121 1.59197 -2.61938 -2.62897 -0.54579 1.52604 1.51521 -2.68480 -0.61296 0.07435 -2.01117 2.19268 -2.02437 2.17330 0.09397 2.18124 0.09572 -1.98361 -0.04623 3.10377 -2.20033 0.94968 2.10721 -1.02597 -1.51443 1.62963 2.76398 -0.37515 0.58904 -2.55009 3.13867 0.00474 -0.00535 -3.13928 -3.14017 0.00014 0.00386 -3.13902 0.00386 3.13986 3.13769 -0.00950 -0.00085 -3.13879 -3.14116 0.00410 -0.00081 3.13738 -3.13680 0.00139 -0.00070 -3.13889 3.13724 -0.00096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000017 0.008567 0.002227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.935359e-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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 13 14 16 14 17 40 17 8 14 32 13 15 33 9 10 13 11 24 25 12 26 27 12 28 29 30 31 17 34 35 18 36 37 19 20 21 38 22 39 23 41 23 42 43 1.2708 1.4122 1.503 1.2582 1.405 0.9946 1.2465 1.4848 1.3813 1.0223 1.3742 1.4597 1.0219 1.5612 1.5553 1.5516 1.5591 1.1035 1.1065 1.5518 1.1013 1.1039 1.5674 1.1041 1.1056 1.1051 1.1041 1.5166 1.1071 1.1089 1.5134 1.1014 1.1038 1.4197 1.4178 1.4123 1.0961 1.4129 1.0972 1.4151 1.0957 1.4143 1.0958 1.0959 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 14 17 8 8 14 13 13 15 6 6 6 9 9 10 8 8 8 11 11 24 8 8 8 12 12 26 9 9 9 12 12 28 10 10 10 11 11 30 1 1 7 2 2 3 7 7 7 17 17 34 2 2 2 18 18 36 4 4 5 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 40 14 32 32 15 33 33 9 10 13 10 13 13 11 24 25 24 25 25 12 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 7 8 8 3 6 6 17 34 35 34 35 35 18 36 37 36 37 37 5 15 15 19 20 20 21 38 38 22 39 39 23 41 41 23 42 42 22 43 43 115.3191 109.7696 124.366 118.2949 115.9394 120.3163 120.6253 118.8881 107.8419 112.4761 112.6301 101.4824 109.9442 111.8001 105.4064 107.1419 112.4996 110.5044 113.582 107.5511 104.5943 111.9578 106.7045 113.7984 111.5326 108.0474 105.6198 110.4435 111.4073 111.9352 110.7174 106.797 105.8252 110.4671 111.2092 110.2657 112.0802 107.0422 122.1951 121.1505 116.5818 124.5624 108.6043 126.8105 113.4283 110.7826 111.0552 108.3248 107.7837 105.0681 111.5431 103.065 107.6495 111.903 111.6974 110.5853 122.5239 112.2014 125.2728 120.3981 120.443 119.1587 120.2974 119.1641 120.5372 120.5885 119.5453 119.8662 120.2008 119.8309 119.9675 119.9447 120.0081 120.0468 119.8093 120.1142 120.0762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 14 14 14 40 40 14 14 14 32 32 32 8 8 32 32 15 15 33 33 13 13 13 33 33 33 6 6 6 10 10 10 13 13 13 6 6 6 9 9 9 13 13 13 6 6 9 9 10 10 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 7 7 34 34 35 35 2 2 36 36 37 37 16 16 20 20 16 16 19 19 18 18 38 38 18 18 39 39 19 19 41 41 20 20 42 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 16 16 16 17 17 8 8 8 8 8 8 14 14 14 14 13 13 13 13 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 3 6 18 36 37 5 15 9 10 13 9 10 13 2 3 2 3 1 8 1 8 17 34 35 17 34 35 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 1 7 1 7 1 7 12 28 29 12 28 29 12 28 29 11 30 31 11 30 31 11 30 31 10 30 31 10 30 31 10 30 31 4 5 4 5 4 5 19 20 19 20 19 20 21 38 21 38 22 39 22 39 23 41 23 41 23 42 23 42 22 43 22 43 21 43 21 3.5811 -178.0529 91.7789 -148.0009 -31.0896 0.4914 -179.0379 -163.7148 -52.6463 74.7912 2.2051 113.2736 -119.289 172.5266 -9.1541 6.3075 -175.3733 3.0903 -179.9762 178.2946 -4.7719 -177.5524 -55.4824 60.8805 7.1606 129.2306 -114.4065 80.406 -161.8694 -43.8785 -37.9663 79.7583 -162.2508 -156.4457 -38.7211 79.2698 -74.3413 49.3393 167.3569 40.6444 164.325 -77.6574 157.782 -78.5375 39.4802 -168.8512 14.1809 70.8573 -106.1105 -41.0568 141.9753 21.0332 142.2427 -99.2417 -94.4 26.8095 145.3251 144.6337 -94.1568 24.3588 -28.2154 91.1296 -150.1596 -150.7038 -31.3588 87.352 86.748 -153.907 -35.1962 4.3521 -115.1255 125.7359 -115.8844 124.638 5.4995 125.0781 5.6004 -113.5381 -2.7374 177.7487 -126.1648 54.3214 120.6423 -58.8716 -86.6561 93.4894 158.4672 -21.3873 33.8681 -145.9864 179.8318 0.2608 -0.3119 -179.8829 -179.9195 0.0058 0.2242 -179.8504 0.2251 179.9012 179.7901 -0.5337 -0.0487 -179.8398 -179.9738 0.2351 -0.0463 179.7569 -179.722 0.0812 -0.0418 -179.8451 179.7493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1815999999998 AuxInfo=1/0/N:23,21,22,11,12,19,20,9,10,15,16,18,17,13,14,8,7,6,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:43O1OO1OO1NNCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s1s7s8;s2s3s6;s7;s2;s4s5s15;s16;s18;s18;s19;s20;s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s15;s16;s16;s19;s20;s4;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.334689 0.000000 3.613870 2.294163 0.000000 4.466498 4.688243 3.566245 0.000000 4.508222 6.355410 4.578998 2.240658 0.000000 3.573422 2.251953 2.355331 4.215652 5.736820 0.000000 2.283413 4.566253 3.327930 2.689416 3.612374 2.870481 0.000000 2.430457 3.622678 2.965937 4.662814 5.729781 1.494406 2.512941 0.000000 3.305991 4.663577 4.449156 5.576316 6.742830 2.472733 3.180517 1.550327 0.000000 2.807275 4.101752 3.363445 5.861059 6.637012 2.526956 3.826531 1.546995 2.459688 0.000000 4.312801 5.096188 5.199029 6.948003 8.104800 3.239386 4.633905 2.469370 1.537809 2.479872 0.000000 4.091532 4.765586 4.648943 7.086571 8.047691 3.252387 4.929023 2.463947 2.481797 1.535380 1.542391 0.000000 1.217580 4.398177 2.994782 3.781334 4.415544 2.501077 1.402498 1.553897 2.538519 2.549467 3.762279 3.767951 0.000000 3.963348 1.383592 1.211583 3.930770 5.362523 1.406827 3.383220 2.507310 3.800450 3.088025 4.453651 4.079465 3.074364 0.000000 2.764548 5.654397 4.087936 2.381501 2.457742 4.244202 1.472598 3.874029 4.554389 5.001500 6.003650 6.223088 2.472710 4.471871 0.000000 6.257576 1.465331 2.739356 5.084337 6.585252 3.620122 5.559521 4.891573 6.065833 5.203366 6.482794 5.976571 5.450536 2.425776 6.414800 0.000000 3.809450 5.519996 3.911175 1.377294 1.204406 4.696864 2.495179 4.722669 5.651235 5.789461 7.053287 7.120306 3.473293 4.500587 1.515444 5.961325 0.000000 6.669818 2.422526 3.289878 6.261992 7.476081 4.341975 6.454790 5.380788 6.615741 5.252298 6.757989 5.942864 6.050590 3.155253 7.323694 1.501773 6.945692 0.000000 6.168875 3.199090 3.072940 6.326437 7.143288 4.601814 6.374529 5.313330 6.698289 4.928721 6.843111 5.810781 5.791979 3.366456 7.108399 2.513879 6.749763 1.403078 0.000000 7.867479 3.321166 4.617780 7.542962 8.856627 5.286059 7.665519 6.356296 7.431701 6.114502 7.346593 6.522214 7.220456 4.291573 8.626112 2.518515 8.294051 1.401872 2.428072 0.000000 7.005089 4.441979 4.306549 7.644807 8.285095 5.708855 7.529155 6.244162 7.580991 5.555064 7.507326 6.286233 6.784410 4.599759 8.256450 3.797626 7.960370 2.424105 1.396640 2.799571 0.000000 8.537265 4.531921 5.514753 8.677325 9.798473 6.274081 8.648690 7.152574 8.236808 6.629279 7.970092 6.949722 8.037415 5.314304 9.592781 3.801430 9.304119 2.423693 2.798633 1.398079 2.422647 0.000000 8.155270 4.990037 5.389150 8.723154 9.546815 6.458366 8.590439 7.105044 8.306495 6.380603 8.046578 6.842259 7.847243 5.443324 9.430571 4.300792 9.158842 2.799059 2.422496 2.423482 1.399145 1.398476 0.000000 3.032117 5.611692 5.063232 5.772233 6.663162 3.366962 3.155215 2.188847 1.108235 2.979726 2.185639 3.101360 2.547630 4.609963 4.319095 6.968974 5.617527 7.526721 7.485915 8.417529 8.347594 9.192495 9.162595 0.000000 4.040588 4.620680 4.750147 5.396281 6.833519 2.557307 3.257063 2.220766 1.102756 3.399691 2.208296 3.366434 3.076127 3.954419 4.647926 6.060414 5.669130 6.808220 7.089915 7.581797 8.083119 8.518983 8.748146 1.761399 0.000000 3.321356 3.604737 2.836361 5.884355 6.643490 2.652733 4.277573 2.217523 3.403793 1.102347 3.377046 2.207808 3.083912 2.696110 5.367604 4.491080 5.893943 4.329774 3.887109 5.203894 4.456265 5.640914 5.313535 4.022507 4.210419 0.000000 2.308586 5.032090 3.866917 6.120588 6.528529 3.421164 3.959612 2.187419 2.978227 1.112709 3.091301 2.194484 2.561211 3.884328 4.904214 6.029389 5.793772 6.022874 5.486431 6.956326 6.009728 7.374887 6.948774 3.106558 4.021565 1.758217 0.000000 4.750151 6.196885 6.177954 7.743463 8.762907 4.279505 5.267365 3.331977 2.186799 3.232357 1.103975 2.194964 4.389358 5.506521 6.541555 7.580048 7.728511 7.822084 7.841625 8.391497 8.433448 8.948069 8.969763 2.335530 2.822704 4.207994 3.549352 0.000000 5.240057 4.988996 5.567472 7.320191 8.710789 3.420184 5.226085 3.113478 2.191011 3.250856 1.103369 2.191601 4.529404 4.636255 6.661720 6.395249 7.612064 6.706190 6.999322 7.129646 7.676643 7.797619 8.054814 3.008259 2.377061 3.950427 4.042658 1.763575 0.000000 4.950913 4.440940 4.751094 7.492224 8.607453 3.412361 5.597837 3.086949 3.232340 2.187121 2.191665 1.104051 4.518010 4.055871 6.938581 5.575026 7.682267 5.394129 5.389626 5.774526 5.772943 6.135060 6.136300 4.036288 3.909013 2.380640 3.024431 2.930548 2.324544 0.000000 4.468364 5.785970 5.485186 7.947075 8.703325 4.301411 5.676873 3.340154 3.255477 2.185236 2.196601 1.103865 4.417042 5.055471 6.865953 6.922569 7.840396 6.744894 6.460690 7.281289 6.754293 7.543241 7.296204 3.591718 4.219293 2.806671 2.352421 2.336026 2.914283 1.764306 0.000000 4.457271 2.318248 3.205169 4.994297 6.674990 1.028888 3.705392 2.131375 2.557261 2.970200 2.997818 3.211262 3.387762 2.070870 5.125672 3.782724 5.600899 4.481738 4.969740 5.189317 6.013028 6.197304 6.560516 3.609748 2.415210 3.131275 3.993023 4.073515 2.845680 3.152189 4.313853 0.000000 3.187582 4.000797 3.211286 2.340578 3.882508 2.517174 1.024020 2.691511 3.292903 4.145531 4.728644 5.126321 2.114587 3.028987 2.119840 5.018509 2.689062 6.081962 6.216005 7.238709 7.460940 8.331939 8.431040 3.523642 3.076872 4.504245 4.521515 5.475670 5.115770 5.641019 6.007845 3.229938 0.000000 3.563368 6.457917 5.103910 2.884111 2.977502 4.951884 2.122605 4.566136 4.929971 5.799966 6.439166 6.879870 3.258988 5.352915 1.118669 7.282300 2.154058 8.283436 8.155646 9.553919 9.329630 10.572581 10.473743 4.552983 4.865343 6.287314 5.702337 6.870099 7.060146 7.642481 7.509777 5.722813 2.588647 0.000000 2.307880 6.239713 4.405351 3.301340 2.680100 4.758207 2.141081 4.099747 4.829657 4.948063 6.170430 6.232577 2.552374 4.947800 1.128203 6.964720 2.160483 7.692923 7.279786 9.018133 8.303530 9.861110 9.544136 4.443743 5.148561 5.325545 4.604122 6.607134 6.968517 7.033689 6.718373 5.692882 3.026238 1.800326 0.000000 7.145038 1.994686 3.717203 5.548261 7.247914 4.204314 6.203393 5.604148 6.609861 6.036834 7.005280 6.653903 6.238633 3.224032 7.082754 1.106458 6.589309 2.195296 3.447135 2.678087 4.607741 4.066567 4.854798 7.562414 6.442262 5.403879 6.936268 8.108862 6.761356 6.176098 7.646388 4.156756 5.523307 7.854145 7.745437 0.000000 6.030939 2.105864 2.451898 4.355971 5.712966 3.882233 5.248634 5.052686 6.336951 5.480652 6.960654 6.473114 5.290156 2.567390 5.879073 1.106826 5.215534 2.182313 2.732370 3.375876 4.091492 4.546022 4.831772 7.125828 6.343119 4.791562 6.169020 8.036252 7.002019 6.229085 7.398370 4.279209 4.747930 6.766053 6.425008 1.816260 0.000000 5.346267 3.225012 2.335496 5.516759 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7.442428 8.083989 7.980123 8.584520 8.536230 2.380120 2.819748 4.228996 3.398924 0.000000 5.200097 4.616244 5.118091 7.136909 8.809504 3.164893 5.295335 3.078062 2.216185 3.277983 1.105556 2.214745 4.514577 4.226108 6.688433 5.956849 7.597706 6.103585 6.288129 6.548366 6.878068 7.119785 7.274350 3.065331 2.443719 4.063581 3.956218 1.773939 0.000000 5.049135 4.088626 3.881272 7.375288 8.984973 3.042171 5.356950 2.971208 3.204409 2.197397 2.208619 1.105100 4.441894 3.445405 6.744335 5.057983 7.763105 4.857544 4.568436 5.536518 5.014876 5.913557 5.676237 3.954554 3.939778 2.445893 3.086608 2.985438 2.343483 0.000000 4.761658 5.660896 4.964339 8.181198 9.452334 4.139198 5.808774 3.391528 3.296461 2.206041 2.230871 1.104063 4.598152 4.755122 7.047449 6.666414 8.293340 6.519380 6.045615 7.268774 6.393076 7.563280 7.156671 3.565504 4.280211 2.778123 2.436980 2.396910 2.931672 1.776335 0.000000 4.443213 2.320509 3.221000 4.669663 6.630677 1.022322 3.396592 2.165334 2.517243 3.236024 2.979365 3.344480 3.272444 2.046632 4.823294 3.819009 5.393098 4.544022 5.071176 5.249452 6.124207 6.275443 6.661731 3.562606 2.334714 3.591204 4.149766 4.027802 2.740680 3.225946 4.445145 0.000000 3.230274 3.473394 3.103121 2.180941 3.854248 2.329556 1.021865 2.640099 3.610287 3.984064 4.866200 5.017259 2.088889 2.699818 2.148502 4.541340 2.607907 5.770491 6.178209 6.831375 7.492941 8.042283 8.333628 4.062761 3.476232 4.126327 4.441508 5.763148 5.132023 5.251224 6.000932 2.828728 0.000000 2.730817 6.361747 5.392890 3.185709 2.751717 4.808251 2.122052 4.212083 4.766140 5.300729 6.272991 6.541481 2.751379 5.373848 1.107089 7.355840 2.140436 8.543477 8.729540 9.690657 9.998732 10.850137 10.990763 4.488667 4.740428 5.633516 5.117923 6.808318 6.881872 7.169716 7.256964 5.340756 2.923647 0.000000 2.840092 5.885371 4.453668 3.146579 2.769568 4.684065 2.126820 4.238494 5.287805 5.038305 6.620307 6.482130 2.791920 4.810649 1.108896 6.595817 2.134711 7.742432 7.774178 9.014109 9.052183 10.139046 10.157622 5.182931 5.488091 5.021844 4.918873 7.300965 7.245560 6.972284 7.181403 5.450014 2.857843 1.758861 0.000000 7.503498 2.054466 3.735410 5.490723 7.631866 4.285970 5.808354 5.702061 6.677108 6.275764 6.915677 6.596967 6.310417 3.264153 6.789388 1.101449 6.639258 2.178809 3.443220 2.682519 4.615887 4.082034 4.872759 7.652863 6.556474 5.823343 7.278158 8.009702 6.523965 5.922119 7.571344 4.263269 4.912104 7.757331 7.097737 0.000000 6.488561 2.117436 2.377807 5.126506 6.974772 3.863838 5.036100 5.020581 6.304093 5.362857 6.627345 6.002434 5.433901 2.529423 5.929275 1.103791 5.988536 2.178047 2.726656 3.404875 4.109469 4.589767 4.871707 7.148690 6.438756 4.689392 6.258035 7.721544 6.515632 5.442424 6.895890 4.272673 4.341858 6.963250 5.985364 1.812865 0.000000 6.674636 3.355818 2.640317 7.041804 8.663450 4.408053 6.058015 5.152756 6.419404 4.729201 6.266492 5.144428 5.879147 3.204519 7.094572 2.741850 7.615548 2.175689 1.096070 3.437077 2.183775 3.924688 3.447366 7.198621 6.916259 3.796793 5.581286 7.246888 6.280078 4.435025 5.728126 4.963321 5.665555 8.018367 6.944798 3.773162 2.532650 0.000000 9.107270 3.469712 5.308040 7.764291 9.973613 5.555373 7.730369 6.939812 7.635474 7.212671 7.383563 7.029554 7.940112 4.732638 8.900223 2.748090 8.915230 2.179054 3.441042 1.097189 3.920269 2.178082 3.441343 8.707062 7.552583 6.798726 8.303622 8.384515 6.742509 6.090413 7.860384 5.290690 6.876537 9.790497 9.235231 2.452281 3.719876 4.342014 0.000000 5.833689 5.330242 5.435378 0.994561 2.414291 5.217686 3.623136 5.767995 6.555142 7.092037 7.861050 8.118792 4.992487 5.176945 3.291246 5.869417 1.976961 7.367037 8.067200 8.275722 9.472690 9.652484 10.190392 6.921529 6.121235 7.093815 7.497174 8.730748 7.962244 8.243091 9.124515 5.428601 3.132097 3.970239 3.930400 5.719153 5.521538 7.639505 8.033288 0.000000 8.630748 5.366964 5.010168 9.510544 11.157010 6.370112 8.358640 6.988531 8.001695 6.196121 7.395236 6.121245 7.955965 5.395287 9.470705 4.720033 10.089878 3.447384 2.175925 3.918800 1.095726 3.441213 2.179987 8.779458 8.590842 5.331687 6.990441 8.208356 7.304889 5.228460 6.368665 6.758670 8.007249 10.325771 9.300036 5.573687 4.818813 2.514260 5.015988 10.111929 0.000000 10.623522 5.436176 6.804608 10.053214 12.198815 7.209623 9.637343 8.392051 9.004638 8.249484 8.361748 7.773415 9.578506 6.420169 10.886673 4.721695 11.100237 3.449876 3.924404 2.178429 3.441917 1.095763 2.180127 10.051715 9.107935 7.762109 9.309952 9.227279 7.704325 6.691120 8.340044 6.999544 8.902283 11.752368 11.113510 4.775842 5.534586 5.020439 2.507291 10.408151 4.347865 0.000000 10.424012 6.162042 6.693064 10.781217 12.704839 7.540746 9.898637 8.413302 9.162761 7.825538 8.366324 7.378247 9.586760 6.678704 11.127656 5.449664 11.595766 3.936268 3.443894 3.441339 2.181707 2.180555 1.095899 10.083521 9.557909 7.166265 8.753888 9.146642 7.955987 6.314866 7.675591 7.606801 9.365869 11.981883 11.143352 5.948653 5.947313 4.353670 4.347005 11.282095 2.512312 2.512189 0.000000 0.3616094 0.1359858 0.1093039 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= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 13435 LenP2D= 41518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.10D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 258 258 258 258 258 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1105.44174178195 -1105.27623764049 0.165504141458 -1105.76452497806 -0.488287337575 -1105.78310047588 -0.018575497812 -1105.95123420271 -0.168133726839 -1105.96248002479 -0.011245822079 -1105.96358317750 -0.001103152709 -1105.96380741145 -0.000224233945 -1105.96382745695 -0.000020045507 -1105.96386757608 -0.000040119124 -1105.96387117656 -0.000003600485 -1105.96386970558 0.000001470979 -1105.96387189735 -0.000002191766 -1105.96387199075 -0.000000093399 -1105.96387199467 -0.000000003924 -1105.96387199477 -0.000000000098 -1105.96387199489 -0.000000000116 -1105.96387199491 -0.000000000018 -1105.96387199 18 1.101689406223e+03 -6.534260678667e+03 2.352038065229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. 6.10114109e-01 -2.52686206e-01 -2.07510917e+00 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019816699 -0.025743333 0.059477345 -0.005025064 -0.004025932 -0.018712649 -0.003905505 0.014349031 0.063430683 0.013258876 -0.000339336 -0.027991126 -0.000750233 0.028238654 0.064417491 0.001895964 -0.007996407 0.006139971 0.005470614 0.001535692 0.006353865 0.004329866 0.013067655 0.005596157 -0.010136050 0.002535628 0.000681616 -0.003302900 -0.003114085 0.012355012 -0.004624578 -0.007747530 -0.010226628 0.007388220 -0.011959969 0.000285944 0.011021075 0.027501905 -0.054180197 -0.018493205 -0.012918488 -0.063108028 -0.016296563 -0.009631364 0.004882503 0.005254004 0.008755945 -0.005345121 -0.004720028 -0.020839935 -0.039806045 -0.000387701 0.011686976 -0.003775262 -0.007152847 0.004358637 0.009539537 0.001953094 0.000755955 -0.005102806 -0.002063889 -0.003407446 0.009111986 0.007356768 -0.005005059 -0.006410973 0.006131388 -0.007800337 0.004522550 0.003230530 -0.000079915 0.001363073 0.001309027 0.002930685 0.000236440 0.000948872 0.002907031 -0.001129595 0.000051352 0.003909993 -0.005739480 -0.000556915 0.000208804 -0.000849054 0.000943013 -0.000236686 -0.001663228 0.000809412 -0.000134533 -0.001078497 0.000499472 -0.000459551 0.000295439 0.002313752 0.005182152 0.002553588 0.001330963 -0.004917802 -0.001357591 0.005603612 0.000210076 0.003367010 0.006360077 0.004655934 -0.014528976 0.005046073 0.000025499 0.005609769 0.000678832 -0.001444539 -0.000075774 0.000804667 0.000635723 -0.000621888 0.000626153 0.002503281 -0.004903594 -0.003489722 -0.001256372 0.002788119 -0.000602059 -0.001222220 0.004135382 0.003746170 -0.002209328 -0.002458417 0.002962113 -0.003465087 0.001921451 0.064417491 0.014836545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1105.98840703768 -1105.98851095818 -0.000103920499 -1105.98851106858 -0.000000110407 -1105.98875032915 -0.000239260563 -1105.98874342029 0.000006908860 -1105.98875450178 -0.000011081494 -1105.98875524145 -0.000000739668 -1105.98875540314 -0.000000161695 -1105.98875540698 -0.000000003832 -1105.98875540785 -0.000000000871 -1105.98875540799 -0.000000000141 -1105.98875540797 0.000000000014 -1105.98875541 12 1.100745873324e+03 -6.434791345651e+03 2.302688773545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.833521 -18.802668 -18.785506 -18.752974 -18.731956 -14.039501 -14.031014 -10.060199 -10.050120 -9.999454 -9.964568 -9.963415 -9.960170 -9.921073 -9.913754 -9.913575 -9.913074 -9.911481 -9.908850 -9.908684 -9.899980 -9.892557 -9.887899 -1.037624 -1.009091 -0.958355 -0.948234 -0.928998 -0.868479 -0.849783 -0.783708 -0.759528 -0.709114 -0.702842 -0.679959 -0.662202 -0.648358 -0.630539 -0.587869 -0.563505 -0.555644 -0.552730 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0.51566 0.25481 0.51594 0.25642 0.51573 0.25382 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.271373 -0.296471 -0.278215 -0.444640 -0.217918 -0.463624 -0.391979 0.262754 -0.586566 -0.518551 -0.426734 -0.420565 0.204615 0.272060 -0.383010 -0.475561 0.177886 0.473289 -0.367489 -0.390368 -0.228695 -0.225776 -0.232942 0.263922 0.233351 0.275857 0.253410 0.220815 0.221612 0.228108 0.213257 0.331441 0.378395 0.279371 0.280826 0.220864 0.245063 0.271038 0.232189 0.392730 0.229533 0.227642 0.230446 0.00000 1.37466756e+00 -4.21620021e-02 -1.73711218e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4941 -0.1072 -4.4153 5.6316 -143.7412 -128.0680 -134.7874 4.0502 9.2703 -6.3609 -8.2090 7.4642 0.7448 4.0502 9.2703 -6.3609 194.5680 -21.1208 -2.3237 92.6527 -61.9141 -69.2362 38.3668 -3.5268 -30.9092 6.4703 -8206.8835 -4047.5321 -875.0371 1027.0580 184.9993 1437.8985 -585.1257 176.7333 -312.2683 -2132.5540 -1476.8527 -836.6688 -174.2769 238.8417 369.2238 0 -1105.9887554 7.058E-9 2.313E-5 -6.1032165,5.5494588,0.5537578,3.0112297,6.8922767,-4.729181 C01 [X(C16H20N2O5)] 1.3746676 -0.042162 -1.7371122 @ 0.000000434 -0.000030007 -0.000010016 0.000029011 0.000018027 -0.000051265 0.000014601 -0.000020259 -0.000025801 -0.000040557 -0.000042832 0.000031351 0.000000859 0.000042003 0.000026862 -0.000041247 -0.000018101 0.000029490 -0.000025060 0.000045476 0.000042028 0.000044815 0.000007917 -0.000089015 0.000029522 -0.000017861 0.000028981 -0.000040743 -0.000011662 0.000061525 -0.000019871 0.000017654 0.000021451 0.000040045 0.000000959 -0.000037239 -0.000017014 -0.000055673 0.000014419 -0.000050408 0.000036261 0.000049704 0.000033379 0.000047159 -0.000027051 0.000013622 -0.000020659 0.000017355 0.000027400 0.000009168 -0.000027755 -0.000014352 -0.000003164 0.000042698 0.000016368 0.000013830 0.000003650 -0.000000662 -0.000012262 -0.000012973 0.000023157 -0.000011816 -0.000014699 -0.000011531 0.000024103 -0.000010117 -0.000008426 0.000000865 0.000003885 -0.000006158 0.000004134 -0.000005175 -0.000010155 0.000004860 -0.000006259 0.000008088 0.000011157 -0.000016101 0.000011264 -0.000006348 -0.000003327 0.000012632 -0.000003465 -0.000007450 0.000004295 0.000013257 0.000000434 -0.000010456 -0.000012759 0.000003550 -0.000017157 -0.000001873 -0.000000749 0.000003679 0.000008126 -0.000004753 -0.000012457 0.000002734 0.000003710 0.000016941 -0.000036454 -0.000028390 0.000017824 -0.000005666 0.000010335 -0.000001885 0.000006393 -0.000005712 -0.000004643 -0.000010852 0.000001167 -0.000005422 -0.000005554 -0.000011798 -0.000000470 -0.000002039 0.000001293 -0.000006058 0.000007971 0.000010757 -0.000001129 0.000002117 -0.000002940 -0.000001730 0.000002708 -0.000001099 -0.000000347 0.000002430 -0.000004961 300.1815999999998 AuxInfo=1/0/N:23,21,22,11,12,19,20,9,10,15,16,18,17,13,14,8,7,6,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:43O1OO1OO1NNCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s1s7s8;s2s3s6;s7;s2;s4s5s15;s16;s18;s18;s19;s20;s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s15;s16;s16;s19;s20;s4;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000254471 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H20N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1815999999998 0 1 AuxInfo=1/0/N:23,21,22,11,12,19,20,9,10,15,16,18,17,13,14,8,7,6,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:43O1OO1OO1NNCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s1s7s8;s2s3s6;s7;s2;s4s5s15;s16;s18;s18;s19;s20;s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s15;s16;s16;s19;s20;s4;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25316.inp" -scrdir="/scratch/" chk=000254471-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 000254471 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000233 0.000075 0.078629 0.026332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.853999e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1925.3679138188 270 632 270 85 85 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1815999999998 AuxInfo=1/0/N:23,21,22,11,12,19,20,9,10,15,16,18,17,13,14,8,7,6,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:43O1OO1OO1NNCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s1s7s8;s2s3s6;s7;s2;s4s5s15;s16;s18;s18;s19;s20;s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s15;s16;s16;s19;s20;s4;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.706760 0.000000 4.292639 2.365061 0.000000 4.856692 4.778403 4.680975 0.000000 5.211308 6.904891 6.234495 2.326097 0.000000 3.703427 2.268759 2.360912 4.372749 6.176987 0.000000 2.316113 4.274143 3.420018 2.628890 3.672502 2.760133 0.000000 2.462159 3.698024 2.986608 4.812989 6.162516 1.484764 2.490812 0.000000 3.131370 4.647822 4.461943 5.637794 6.949698 2.462177 3.456869 1.561202 0.000000 2.943533 4.320170 3.142440 6.133528 7.332685 2.527669 3.731201 1.555296 2.413095 0.000000 4.324277 4.902503 4.887153 6.964159 8.415642 3.074944 4.823084 2.482257 1.559142 2.488258 0.000000 4.251220 4.635635 4.117895 7.194801 8.602737 3.056977 4.932692 2.458301 2.490732 1.551784 1.567420 0.000000 1.270796 4.506233 3.371932 3.998037 4.881667 2.526812 1.374231 1.551578 2.548976 2.572683 3.831357 3.833945 0.000000 4.400395 1.412237 1.258194 4.428441 6.291517 1.381350 3.258651 2.535372 3.779541 3.090542 4.193715 3.750117 3.268430 0.000000 2.794938 5.506936 4.487745 2.425755 2.457022 4.207780 1.459681 3.857447 4.717622 4.949302 6.152903 6.255607 2.458509 4.546606 0.000000 6.786365 1.503049 2.788515 5.473337 7.520494 3.652931 5.328016 4.978550 6.069321 5.366804 6.238553 5.736714 5.650155 2.463558 6.386655 0.000000 4.292676 5.742098 5.118670 1.404976 1.246455 4.931568 2.488190 4.966067 5.794521 6.182199 7.229049 7.410391 3.773578 5.091380 1.516591 6.464239 0.000000 7.581555 2.494008 3.478081 6.925241 8.928396 4.412754 6.461864 5.621544 6.630660 5.643681 6.449320 5.738548 6.528564 3.288292 7.608449 1.513396 7.846222 0.000000 7.431219 3.317136 3.360027 7.524997 9.325596 4.721499 6.688782 5.646527 6.758607 5.298191 6.458283 5.441203 6.543030 3.573506 7.810509 2.545664 8.248272 1.419727 0.000000 8.763029 3.377242 4.817023 7.911079 10.032280 5.355812 7.594013 6.633671 7.432808 6.688552 7.088490 6.518835 7.667995 4.423253 8.786765 2.544610 8.948020 1.417835 2.446919 0.000000 8.487130 4.565616 4.634725 8.920546 10.711600 5.843809 7.960028 6.661956 7.645674 6.087503 7.094044 5.979807 7.677166 4.831669 9.116706 3.843507 9.625237 2.456247 1.412266 2.823080 0.000000 9.677182 4.612245 5.781414 9.250356 11.333878 6.370098 8.736810 7.519711 8.250501 7.332565 7.675202 6.977817 8.658513 5.492798 9.967931 3.845339 10.233096 2.458723 2.828650 1.412897 2.448032 0.000000 9.554525 5.100392 5.707778 9.701052 11.642765 6.582663 8.899968 7.533375 8.348299 7.066427 7.678418 6.732337 8.663914 5.663885 10.116813 4.353767 10.538057 2.840371 2.451086 2.447761 1.415146 1.414321 0.000000 2.708985 5.630708 5.139952 5.980933 6.949314 3.379969 3.642863 2.161157 1.103496 2.772390 2.203167 3.031900 2.583590 4.637379 4.668894 7.018895 5.888031 7.606777 7.637565 8.472473 8.513555 9.272658 9.292446 0.000000 3.732754 4.627746 4.887318 5.280740 6.720076 2.628914 3.505852 2.232473 1.106535 3.405850 2.244049 3.417449 2.989457 4.008979 4.726337 6.117289 5.581278 6.814947 7.161132 7.510075 8.113016 8.425324 8.701772 1.782851 0.000000 3.417701 4.038613 2.452789 6.171791 7.384995 2.743045 3.953781 2.216496 3.403259 1.101328 3.437150 2.236114 3.000388 2.773070 5.104193 4.823980 6.255975 5.010969 4.487985 6.166630 5.292311 6.777395 6.397569 3.823658 4.298514 0.000000 2.470298 5.341057 3.931557 6.510707 7.387113 3.433018 3.940789 2.150451 2.744847 1.103870 2.972885 2.209973 2.615067 4.042806 4.940440 6.366030 6.323239 6.677758 6.245222 7.762235 6.995744 8.380760 8.036627 2.649026 3.809696 1.784579 0.000000 4.778911 6.003729 5.916754 7.824864 9.127479 4.142782 5.607397 3.371260 2.202862 3.222989 1.104129 2.229100 4.527790 5.281988 6.839824 7.335566 7.985180 7.492978 7.442428 8.083989 7.980123 8.584520 8.536230 2.380119 2.819748 4.228996 3.398923 0.000000 5.200097 4.616243 5.118091 7.136910 8.809504 3.164893 5.295335 3.078063 2.216185 3.277984 1.105556 2.214745 4.514578 4.226108 6.688433 5.956849 7.597707 6.103585 6.288129 6.548365 6.878068 7.119785 7.274350 3.065331 2.443720 4.063581 3.956218 1.773939 0.000000 5.049136 4.088625 3.881272 7.375288 8.984973 3.042171 5.356950 2.971209 3.204409 2.197398 2.208619 1.105100 4.441895 3.445404 6.744335 5.057983 7.763105 4.857544 4.568436 5.536517 5.014876 5.913557 5.676236 3.954554 3.939778 2.445893 3.086608 2.985438 2.343483 0.000000 4.761657 5.660896 4.964338 8.181197 9.452334 4.139197 5.808774 3.391528 3.296461 2.206041 2.230871 1.104063 4.598151 4.755121 7.047449 6.666414 8.293339 6.519380 6.045615 7.268774 6.393076 7.563279 7.156670 3.565504 4.280211 2.778123 2.436979 2.396910 2.931672 1.776335 0.000000 4.443214 2.320508 3.220999 4.669663 6.630677 1.022322 3.396593 2.165334 2.517244 3.236024 2.979365 3.344479 3.272445 2.046632 4.823294 3.819008 5.393098 4.544021 5.071176 5.249451 6.124207 6.275442 6.661731 3.562606 2.334714 3.591204 4.149765 4.027802 2.740680 3.225946 4.445145 0.000000 3.230275 3.473394 3.103122 2.180941 3.854248 2.329557 1.021864 2.640099 3.610288 3.984064 4.866200 5.017260 2.088889 2.699818 2.148501 4.541341 2.607906 5.770491 6.178209 6.831375 7.492941 8.042283 8.333628 4.062761 3.476232 4.126327 4.441508 5.763148 5.132023 5.251224 6.000932 2.828729 0.000000 2.730818 6.361747 5.392891 3.185709 2.751717 4.808251 2.122052 4.212083 4.766140 5.300729 6.272992 6.541481 2.751379 5.373849 1.107090 7.355840 2.140436 8.543478 8.729540 9.690657 9.998732 10.850137 10.990763 4.488667 4.740428 5.633516 5.117923 6.808318 6.881873 7.169717 7.256964 5.340756 2.923647 0.000000 2.840092 5.885371 4.453668 3.146579 2.769568 4.684065 2.126819 4.238493 5.287805 5.038305 6.620307 6.482130 2.791920 4.810649 1.108896 6.595816 2.134711 7.742432 7.774177 9.014108 9.052183 10.139046 10.157621 5.182932 5.488091 5.021843 4.918872 7.300964 7.245560 6.972283 7.181402 5.450013 2.857843 1.758861 0.000000 7.503498 2.054465 3.735410 5.490723 7.631865 4.285970 5.808354 5.702060 6.677107 6.275764 6.915676 6.596966 6.310417 3.264152 6.789387 1.101449 6.639258 2.178809 3.443220 2.682518 4.615887 4.082034 4.872759 7.652862 6.556473 5.823342 7.278157 8.009702 6.523965 5.922118 7.571343 4.263268 4.912104 7.757330 7.097736 0.000000 6.488561 2.117437 2.377807 5.126506 6.974772 3.863839 5.036099 5.020580 6.304093 5.362857 6.627345 6.002433 5.433902 2.529423 5.929275 1.103791 5.988536 2.178047 2.726656 3.404875 4.109469 4.589767 4.871707 7.148690 6.438756 4.689391 6.258034 7.721544 6.515632 5.442424 6.895889 4.272673 4.341859 6.963250 5.985364 1.812865 0.000000 6.674636 3.355818 2.640316 7.041804 8.663450 4.408053 6.058015 5.152756 6.419404 4.729200 6.266492 5.144428 5.879147 3.204519 7.094572 2.741849 7.615548 2.175690 1.096069 3.437077 2.183776 3.924687 3.447366 7.198621 6.916258 3.796793 5.581286 7.246888 6.280078 4.435025 5.728126 4.963320 5.665555 8.018367 6.944797 3.773161 2.532650 0.000000 9.107271 3.469712 5.308040 7.764291 9.973613 5.555374 7.730369 6.939812 7.635474 7.212671 7.383563 7.029554 7.940113 4.732638 8.900223 2.748090 8.915230 2.179054 3.441042 1.097189 3.920269 2.178081 3.441344 8.707062 7.552582 6.798726 8.303622 8.384516 6.742509 6.090413 7.860384 5.290690 6.876537 9.790497 9.235230 2.452281 3.719876 4.342014 0.000000 5.833689 5.330242 5.435378 0.994561 2.414291 5.217686 3.623136 5.767994 6.555142 7.092037 7.861050 8.118791 4.992487 5.176945 3.291246 5.869417 1.976961 7.367036 8.067200 8.275722 9.472690 9.652483 10.190392 6.921529 6.121235 7.093815 7.497173 8.730748 7.962244 8.243091 9.124514 5.428601 3.132096 3.970239 3.930400 5.719152 5.521538 7.639505 8.033288 0.000000 8.630749 5.366965 5.010168 9.510545 11.157010 6.370113 8.358640 6.988532 8.001695 6.196121 7.395236 6.121245 7.955966 5.395287 9.470705 4.720033 10.089878 3.447385 2.175925 3.918800 1.095727 3.441213 2.179987 8.779458 8.590843 5.331687 6.990441 8.208356 7.304889 5.228460 6.368665 6.758669 8.007250 10.325772 9.300035 5.573687 4.818813 2.514260 5.015988 10.111929 0.000000 10.623522 5.436176 6.804608 10.053214 12.198814 7.209623 9.637343 8.392051 9.004638 8.249484 8.361748 7.773415 9.578507 6.420169 10.886673 4.721695 11.100237 3.449876 3.924404 2.178429 3.441917 1.095763 2.180127 10.051715 9.107934 7.762110 9.309952 9.227279 7.704325 6.691119 8.340044 6.999544 8.902283 11.752368 11.113509 4.775842 5.534586 5.020439 2.507291 10.408151 4.347865 0.000000 10.424012 6.162042 6.693064 10.781217 12.704840 7.540747 9.898637 8.413302 9.162761 7.825538 8.366323 7.378247 9.586760 6.678704 11.127656 5.449664 11.595766 3.936268 3.443894 3.441339 2.181706 2.180555 1.095899 10.083521 9.557909 7.166265 8.753888 9.146642 7.955987 6.314866 7.675591 7.606801 9.365870 11.981884 11.143351 5.948653 5.947313 4.353670 4.347005 11.282095 2.512312 2.512190 0.000000 C16H20N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1815999999998 AuxInfo=1/0/N:23,21,22,11,12,19,20,9,10,15,16,18,17,13,14,8,7,6,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:43O1OO1OO1NNCCCCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s1s7s8;s2s3s6;s7;s2;s4s5s15;s16;s18;s18;s19;s20;s21s22;s9;s9;s10;s10;s11;s11;s12;s12;s6;s7;s15;s15;s16;s16;s19;s20;s4;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3616094 0.1359858 0.1093039 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= 15931 NPrTT= 81546 LenC2= 13435 LenP2D= 41518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.10D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 258 258 258 258 258 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1105.46103538553 -1105.12289206519 0.338143320336 -1105.75982436886 -0.636932303674 -1105.79219369626 -0.032369327390 -1105.96819282320 -0.175999126945 -1105.98485029174 -0.016657468537 -1105.98805802876 -0.003207737020 -1105.98840050509 -0.000342476332 -1105.98843680471 -0.000036299624 -1105.98862712907 -0.000190324358 -1105.98862834178 -0.000001212711 -1105.98862437715 0.000003964628 -1105.98863084125 -0.000006464102 -1105.98863101944 -0.000000178183 -1105.98863102846 -0.000000009025 -1105.98863102902 -0.000000000556 -1105.98863102908 -0.000000000058 -1105.98863102910 -0.000000000020 -1105.98863103 18 1.100746618865e+03 -6.434791882387e+03 2.302688718674e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241024 IEndB= 241024 NGot= 402653184 MDV= 402501971 LenX= 402501971 LenY= 402428630 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652480 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= 730000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 3.08D+02 7.69D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.19D+02 3.83D+00. 129 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 4.21D-01 9.05D-02. 129 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 2.05D-04 1.38D-03. 89 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 2.60D-08 1.24D-05. 9 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 3.05D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.06D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 617 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.144 -11.751 183.920 11.579 17.317 165.344 374.410 -22.656 296.462 39.018 52.964 343.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6044.900S 2018-02-14T07:48:17.000+01:00 -18.83353 -18.80268 -18.78551 -18.75298 -18.73196 -14.03950 -14.03102 -10.06021 -10.05012 -9.99946 -9.96456 -9.96342 -9.96017 -9.92107 -9.91374 -9.91356 -9.91306 -9.91146 -9.90883 -9.90868 -9.89997 -9.89255 -9.88789 -1.03763 -1.00910 -0.95836 -0.94824 -0.92900 -0.86848 -0.84979 -0.78368 -0.75952 -0.70911 -0.70285 -0.67996 -0.66220 -0.64836 -0.63054 -0.58787 -0.56350 -0.55565 -0.55273 -0.53418 -0.52489 -0.51151 -0.49610 -0.48512 -0.46508 -0.45729 -0.44908 -0.43920 -0.42726 -0.42549 -0.42304 -0.41435 -0.40707 -0.39957 -0.39556 -0.38480 -0.38021 -0.37483 -0.36985 -0.36131 -0.36022 -0.35315 -0.34450 -0.33190 -0.32485 -0.31784 -0.31601 -0.31220 -0.30588 -0.30134 -0.29963 -0.29795 -0.29031 -0.27745 -0.25383 -0.25380 -0.24416 -0.23529 -0.23200 -0.22848 -0.22105 -0.19915 -0.06841 -0.05354 -0.04370 -0.02546 -0.01767 0.01675 0.04415 0.05554 0.07485 0.08603 0.09016 0.09423 0.09793 0.10091 0.10272 0.10507 0.10820 0.12248 0.12564 0.13112 0.13336 0.13758 0.14534 0.14757 0.15272 0.15551 0.15771 0.17260 0.17486 0.17937 0.18222 0.18369 0.18878 0.19563 0.20547 0.21687 0.21873 0.22209 0.22496 0.23351 0.25100 0.25377 0.25706 0.25972 0.26480 0.26866 0.27297 0.27491 0.27776 0.28573 0.28806 0.29678 0.30377 0.30542 0.30936 0.31962 0.32358 0.33085 0.33714 0.34607 0.34796 0.35002 0.35811 0.36154 0.36289 0.37241 0.37718 0.38270 0.38893 0.39664 0.39800 0.40835 0.41732 0.42464 0.42837 0.43505 0.44135 0.44265 0.45334 0.45925 0.46599 0.46712 0.48147 0.48420 0.49731 0.50128 0.51073 0.52062 0.53089 0.55277 0.57183 0.57936 0.58176 0.59128 0.60116 0.60499 0.61303 0.61842 0.62687 0.63595 0.65201 0.66104 0.68523 0.69548 0.71430 0.72392 0.73663 0.75354 0.76981 0.78446 0.79127 0.79824 0.80984 0.81813 0.83496 0.83802 0.85258 0.86549 0.87296 0.88621 0.89374 0.90547 0.92082 0.93715 0.94074 0.94470 0.95944 0.98433 0.98726 1.00047 1.01225 1.02159 1.03110 1.05801 1.06926 1.07297 1.09781 1.10575 1.11935 1.12524 1.14185 1.15330 1.16834 1.18076 1.20237 1.23940 1.25165 1.26751 1.27232 1.30681 1.32850 1.36493 1.36795 1.44021 1.48692 1.50122 1.52158 1.57047 1.65727 1.70831 1.73934 1.75719 22.29614 22.35772 22.38270 22.44311 22.51657 22.54790 22.56108 22.57140 22.59088 22.61612 22.64462 22.64884 22.66235 22.66773 22.68795 22.76987 31.49010 31.53276 41.42376 41.50832 41.51994 41.55381 41.57876 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.271342 -0.296455 -0.278262 -0.444605 -0.217913 -0.463947 -0.391782 0.263859 -0.586955 -0.518792 -0.426549 -0.420534 0.204171 0.272158 -0.383136 -0.475566 0.177871 0.473074 -0.367279 -0.390415 -0.228691 -0.225705 -0.233023 0.263949 0.233395 0.275831 0.253421 0.220760 0.221552 0.228042 0.213240 0.331439 0.378376 0.279403 0.280872 0.220900 0.245106 0.271011 0.232189 0.392729 0.229528 0.227602 0.230476 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 O N N C C C C C C C C C C C C C C C C -0.271342 -0.296455 -0.278262 -0.051876 -0.217913 -0.132508 -0.013406 0.263859 -0.089611 0.010460 0.015763 0.020748 0.204171 0.272158 0.177138 -0.009560 0.177871 0.473074 -0.096268 -0.158227 0.000837 0.001896 -0.002546 0.00000 -1.38889642e+00 -2.72572721e-01 -1.70452198e+00 2.36144267e+02 -1.17513415e+01 1.83919508e+02 1.15788588e+01 1.73172843e+01 1.65344060e+02 -16.1230 -8.9661 -5.0065 -0.0006 -0.0005 -0.0004 10.2641 10.7145 16.9614 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.4873 9.5277 16.8159 33.6018 35.0045 45.0141 47.8839 56.1292 76.1798 83.2455 112.1587 142.2513 152.4493 159.8285 221.5464 243.3122 246.6452 255.7153 276.9926 309.6836 340.9700 348.4910 397.7288 403.4576 407.5014 482.4525 490.5029 508.8474 542.3079 562.5566 573.1243 604.1139 617.3198 625.8071 643.5361 666.9889 671.3425 697.8880 702.8946 704.6128 719.1166 757.5085 773.7738 806.3159 815.6379 822.6918 851.6903 859.6406 876.1311 883.7138 921.5307 936.5673 961.0461 963.9342 977.4969 979.5045 984.8137 990.6665 1002.2516 1012.2788 1026.9714 1035.3179 1052.2151 1073.0311 1079.1206 1090.7993 1119.4324 1138.1889 1173.6023 1179.9380 1189.6656 1189.9594 1208.3962 1210.3445 1215.9362 1221.7212 1225.4403 1238.3278 1250.4899 1281.6156 1300.8873 1305.1875 1310.7084 1322.2043 1331.2861 1333.1599 1346.0644 1385.3518 1441.7328 1452.7478 1457.3169 1462.3626 1469.0964 1474.5121 1477.8446 1484.0355 1485.5245 1495.5065 1594.2500 1602.4984 1614.7777 1658.8539 1683.3362 2986.4703 2996.3642 3004.3448 3017.2819 3028.4309 3032.2966 3033.1725 3049.6629 3069.9540 3083.6328 3105.3229 3107.8235 3119.3537 3128.1230 3140.2113 3151.2312 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