Gaussian 09 GINC-KIMIK2065 CBGUSER 000193637 EM64L-G09RevD.01 22-Oct-2017 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 298.1409999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,10,11,12,13,15,16,14,9,2,4,5,6,7,8,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,19.1,20.1/rA:37OOOOOOO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s4s10;s5s10;s1s11;s1s3s12;s6s7s13;s3s8;s16;s9s17;s17;s18;s19;s20s21;s10;s11;s12;s13;s14;s2;s4;s5;s6;s19;s20;s21;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13832.inp" -scrdir="/scratch/" chk=000193637.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 000193637 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 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 16 17 17 18 19 19 20 20 21 21 22 13 14 10 28 14 16 11 29 12 30 15 31 15 16 18 36 37 11 12 23 13 24 14 25 15 26 27 17 18 19 20 21 32 22 33 22 34 35 1.4325 1.4506 1.4346 0.9868 1.433 1.4058 1.4217 0.9826 1.4352 0.9849 1.3766 0.9963 1.1998 1.2148 1.3781 1.019 1.0036 1.5438 1.544 1.1161 1.5439 1.1223 1.5443 1.119 1.5301 1.1167 1.1112 1.4526 1.426 1.4164 1.4289 1.3819 1.0958 1.3801 1.0863 1.4129 1.0866 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 10 14 11 12 15 18 18 36 2 2 2 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 1 1 1 11 11 15 1 1 1 3 3 12 6 6 7 3 3 8 16 16 18 9 9 17 17 17 21 18 18 22 19 19 22 20 20 21 1 2 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 14 28 16 29 30 31 36 37 37 11 12 23 12 23 23 10 13 24 13 24 24 10 14 25 14 25 25 11 15 26 15 26 26 3 12 27 12 27 27 7 13 13 8 17 17 18 19 19 17 20 20 21 32 32 22 33 33 22 34 34 21 35 35 114.801 110.1391 118.0401 111.9903 109.8739 112.8792 121.0995 121.1465 117.0436 109.2798 103.202 108.2081 114.169 111.3447 110.1831 109.6978 111.4483 102.9381 110.2904 111.0831 111.1837 107.2632 102.4669 110.5669 115.2139 110.0846 110.9056 108.9125 103.4306 109.8507 110.9246 112.7378 110.5655 100.1195 113.7424 109.8197 104.6619 112.5058 114.9407 121.2809 107.3663 131.3303 119.3988 110.7725 129.8027 120.5671 120.5149 118.9142 121.4453 119.3284 119.2164 121.1968 118.2105 120.5921 119.9773 119.5393 120.4834 119.6634 120.6716 119.6645 121.0307 119.9312 119.0379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 28 28 28 16 16 16 14 14 29 29 29 30 30 30 31 31 36 36 37 37 2 2 2 12 12 12 23 23 23 2 2 2 11 11 11 23 23 23 4 4 4 10 10 10 24 24 24 5 5 5 10 10 10 25 25 25 1 1 11 11 26 26 3 3 8 8 16 16 19 19 16 16 18 18 9 9 17 17 17 17 32 32 18 18 33 33 19 19 34 34 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 13 13 13 14 14 14 10 10 10 14 14 14 16 16 11 11 11 12 12 12 15 15 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 15 26 3 12 27 11 12 23 1 12 27 8 17 10 13 24 10 14 25 7 13 17 20 17 20 4 13 24 4 13 24 4 13 24 5 14 25 5 14 25 5 14 25 1 15 26 1 15 26 1 15 26 1 3 27 1 3 27 1 3 27 6 7 6 7 6 7 18 19 18 19 9 20 9 20 21 32 21 32 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20 35 64.7107 -177.2582 -59.2121 -162.941 -51.8782 78.528 50.5905 172.4331 -70.8083 -91.8008 150.2005 24.7352 -8.2143 173.4631 -67.2567 55.1814 174.4309 -82.163 156.1302 37.8827 1.5362 179.993 5.357 -175.7937 175.4134 -5.7372 -76.5478 160.3286 36.5873 168.48 45.3563 -78.385 42.9315 -80.1921 156.0665 94.7275 -151.9323 -25.6252 -146.7827 -33.4424 92.8647 -20.6247 92.7155 -140.9774 178.0922 64.8974 -59.7141 -59.8111 -173.006 62.3825 63.8719 -49.3229 -173.9344 150.8851 -100.8453 23.0741 34.7789 143.0485 -93.032 -91.1073 17.1623 141.0817 121.3636 -60.3928 -122.0165 56.2271 3.8166 -177.9398 173.6226 -7.095 -4.475 174.8074 -1.4971 179.6523 179.2092 0.3586 -179.715 0.0275 -0.4209 179.3216 -178.9546 0.9741 -0.0793 179.8493 0.1951 179.9162 -179.5412 0.1798 -0.1518 179.9984 179.9202 0.0704 0.0969 179.9479 -179.627 0.224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 222 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 11140 LenP2D= 35199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.25D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00296 0.00438 0.00735 0.00766 0.01117 0.01228 0.01356 0.01438 0.01625 0.01693 0.01821 0.01832 0.01944 0.01984 0.02005 0.02070 0.02099 0.02123 0.02153 0.02222 0.02755 0.03194 0.04071 0.04184 0.04744 0.04811 0.05139 0.05305 0.05460 0.05742 0.05887 0.06335 0.06507 0.06647 0.06943 0.07380 0.08341 0.09237 0.10818 0.11537 0.14547 0.14923 0.15289 0.15964 0.15996 0.16000 0.16004 0.16006 0.16098 0.16550 0.16886 0.17217 0.17925 0.18239 0.19081 0.20222 0.21978 0.22010 0.22526 0.24273 0.24620 0.24939 0.25235 0.25935 0.26422 0.27000 0.27920 0.28593 0.30657 0.31457 0.31683 0.31793 0.32350 0.32889 0.34110 0.34181 0.34551 0.35214 0.35233 0.35703 0.36386 0.36800 0.38476 0.39490 0.39727 0.40869 0.41672 0.41952 0.43276 0.44146 0.44449 0.45166 0.47043 0.47212 0.48103 0.48476 0.49205 0.49515 0.50260 0.51242 0.53338 0.65162 0.88842 0.99316 RFO step: Lambda=-1.33840272D-07. 1 2 3 0.00096662 0.00000157 0.00000000 0.00000131 0.00000007 0.00000007 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 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 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 2.76348 2.80191 2.76740 1.87399 2.71460 2.69021 2.76193 1.88121 2.75698 1.87589 2.68948 1.88043 2.33713 2.39294 2.60602 1.93875 1.92113 2.90170 2.90483 2.10350 2.95241 2.09827 2.89841 2.09683 2.88759 2.10810 2.09612 2.76445 2.73320 2.69553 2.70519 2.64730 2.06534 2.64720 2.07249 2.69001 2.06736 2.07164 1.95111 1.87847 2.03384 1.88383 1.86681 1.91007 2.06551 2.09977 2.11786 1.94469 1.85026 1.91736 1.97336 1.87619 1.90173 1.82832 1.97975 1.94549 1.88657 1.92148 1.90012 1.92040 1.88198 1.94598 1.89724 1.90822 1.90924 1.91492 1.85379 1.94744 1.98295 1.88322 1.88242 1.83465 1.91343 1.91785 1.90738 1.92938 1.95716 2.12666 1.91189 2.24461 2.10909 1.96557 2.20848 2.08682 2.11040 2.08597 2.12186 2.09878 2.06254 2.11789 2.05765 2.10764 2.11049 2.07423 2.09847 2.07860 2.10350 2.10108 2.11088 2.08158 2.09072 1.09862 -3.03455 -0.98757 3.12937 -1.10549 1.05302 0.96445 3.11814 -1.11282 -1.62883 2.60193 0.43978 -0.07145 3.08063 -3.00462 -0.95114 1.20105 -0.91202 -2.97870 1.20833 0.02258 -3.11235 0.00505 -3.13584 3.13602 -0.00487 -1.13984 3.02728 0.95379 3.06146 0.94539 -1.12810 0.96182 -1.15425 3.05544 1.13181 -3.09411 -1.01092 -3.01583 -0.95856 1.12462 -0.93083 1.12644 -3.07356 -3.00688 1.20439 -0.88179 -0.98759 -3.05951 1.13750 1.09943 -0.97249 -3.05867 3.07517 -1.20579 0.93990 0.99370 2.99593 -1.14157 -1.08885 0.91338 3.05907 -2.88727 0.26157 -0.78060 2.36823 1.30603 -1.82832 3.12972 -0.01397 -0.00067 3.13883 -0.00159 3.13932 -3.14111 -0.00021 -3.13965 0.00153 -0.00015 3.14103 3.14136 -0.00005 0.00045 -3.14096 0.00027 3.14116 -3.14089 0.00000 -0.00033 -3.14142 3.14107 -0.00001 -0.00004 3.14105 -3.14093 0.00016 0.00008 0.00005 -0.00008 0.00002 0.00001 0.00001 -0.00009 -0.00003 -0.00005 -0.00001 0.00000 0.00000 0.00009 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00004 -0.00003 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00006 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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0.00014 -0.00002 0.00003 -0.00025 -0.00007 0.00030 0.00022 0.00008 -0.00003 -0.00049 0.00004 -0.00014 0.00012 0.00002 -0.00024 0.00020 -0.00050 0.00008 -0.00027 0.00036 0.00043 -0.00011 0.00004 0.00002 -0.00004 0.00024 0.00002 -0.00026 0.00004 0.00037 -0.00041 0.00007 -0.00006 -0.00001 0.00002 -0.00005 0.00003 0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00095 0.00115 0.00091 -0.00087 -0.00056 -0.00090 -0.00156 -0.00152 -0.00165 -0.00039 -0.00056 -0.00041 0.00003 -0.00010 -0.00130 -0.00108 -0.00133 -0.00137 -0.00134 -0.00157 0.00058 0.00098 0.00016 0.00018 -0.00003 -0.00001 0.00060 0.00025 0.00081 0.00045 0.00010 0.00066 0.00076 0.00041 0.00096 0.00068 0.00055 0.00066 0.00071 0.00058 0.00069 0.00057 0.00043 0.00055 -0.00094 -0.00093 -0.00131 -0.00081 -0.00079 -0.00117 -0.00107 -0.00106 -0.00144 -0.00025 -0.00006 -0.00004 -0.00023 -0.00005 -0.00002 -0.00007 0.00012 0.00014 0.00364 0.00408 0.00329 0.00373 0.00398 0.00442 -0.00015 -0.00012 -0.00029 -0.00026 0.00006 0.00004 0.00002 0.00000 -0.00005 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 2.76385 2.80207 2.76698 1.87403 2.71460 2.69020 2.76167 1.88122 2.75674 1.87584 2.68927 1.88041 2.33729 2.39289 2.60602 1.93871 1.92114 2.90179 2.90510 2.10363 2.95215 2.09834 2.89839 2.09687 2.88749 2.10807 2.09615 2.76456 2.73316 2.69553 2.70521 2.64732 2.06534 2.64721 2.07250 2.69002 2.06737 2.07164 1.95077 1.87860 2.03385 1.88361 1.86704 1.90989 2.06557 2.09980 2.11776 1.94464 1.85042 1.91750 1.97334 1.87622 1.90149 1.82825 1.98005 1.94571 1.88666 1.92145 1.89963 1.92045 1.88184 1.94610 1.89727 1.90798 1.90944 1.91442 1.85387 1.94717 1.98330 1.88366 1.88231 1.83469 1.91345 1.91781 1.90762 1.92940 1.95690 2.12670 1.91226 2.24421 2.10915 1.96551 2.20847 2.08684 2.11034 2.08600 2.12191 2.09875 2.06252 2.11788 2.05765 2.10765 2.11050 2.07418 2.09851 2.07860 2.10351 2.10107 2.11088 2.08161 2.09070 1.09957 -3.03341 -0.98665 3.12849 -1.10606 1.05212 0.96289 3.11662 -1.11447 -1.62922 2.60137 0.43937 -0.07142 3.08053 -3.00591 -0.95222 1.19971 -0.91339 -2.98004 1.20677 0.02316 -3.11136 0.00521 -3.13566 3.13599 -0.00488 -1.13923 3.02753 0.95460 3.06192 0.94549 -1.12744 0.96257 -1.15385 3.05641 1.13249 -3.09356 -1.01026 -3.01512 -0.95798 1.12532 -0.93026 1.12687 -3.07301 -3.00782 1.20346 -0.88309 -0.98839 -3.06030 1.13633 1.09836 -0.97355 -3.06010 3.07492 -1.20585 0.93986 0.99346 2.99588 -1.14159 -1.08892 0.91349 3.05921 -2.88363 0.26564 -0.77732 2.37196 1.31000 -1.82391 3.12957 -0.01408 -0.00096 3.13857 -0.00153 3.13935 -3.14109 -0.00021 -3.13969 0.00148 -0.00016 3.14102 3.14136 -0.00004 0.00046 -3.14094 0.00028 3.14118 -3.14089 0.00001 -0.00035 -3.14143 3.14105 -0.00003 -0.00003 3.14104 -3.14092 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000018 0.007422 0.000967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.093748e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 16 17 17 18 19 19 20 20 21 21 22 13 14 10 28 14 16 11 29 12 30 15 31 15 16 18 36 37 11 12 23 13 24 14 25 15 26 27 17 18 19 20 21 32 22 33 22 34 35 1.4624 1.4827 1.4644 0.9917 1.4365 1.4236 1.4616 0.9955 1.4589 0.9927 1.4232 0.9951 1.2368 1.2663 1.379 1.0259 1.0166 1.5355 1.5372 1.1131 1.5623 1.1104 1.5338 1.1096 1.528 1.1156 1.1092 1.4629 1.4463 1.4264 1.4315 1.4009 1.0929 1.4008 1.0967 1.4235 1.094 1.0963 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 13 10 14 11 12 15 18 18 36 2 2 2 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 1 1 1 11 11 15 1 1 1 3 3 12 6 6 7 3 3 8 16 16 18 9 9 17 17 17 21 18 18 22 19 19 22 20 20 21 1 2 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 14 28 16 29 30 31 36 37 37 11 12 23 12 23 23 10 13 24 13 24 24 10 14 25 14 25 25 11 15 26 15 26 26 3 12 27 12 27 27 7 13 13 8 17 17 18 19 19 17 20 20 21 32 32 22 33 33 22 34 34 21 35 35 111.7901 107.6282 116.5302 107.9353 106.9601 109.4388 118.3449 120.3078 121.3445 111.4226 106.0122 109.8567 113.0651 107.498 108.9613 104.755 113.4316 111.4681 108.0927 110.0928 108.869 110.0311 107.8297 111.4966 108.7041 109.3331 109.3914 109.7166 106.2145 111.5801 113.6144 107.9007 107.8549 105.1178 109.6313 109.8847 109.2851 110.5453 112.1373 121.8487 109.5431 128.6069 120.8417 112.6188 126.5364 119.566 120.9167 119.5172 121.5737 120.2515 118.1748 121.3462 117.8946 120.7592 120.9221 118.8446 120.2334 119.0952 120.5217 120.3831 120.9445 119.2658 119.7896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 13 28 28 28 16 16 16 14 14 29 29 29 30 30 30 31 31 36 36 37 37 2 2 2 12 12 12 23 23 23 2 2 2 11 11 11 23 23 23 4 4 4 10 10 10 24 24 24 5 5 5 10 10 10 25 25 25 1 1 11 11 26 26 3 3 8 8 16 16 19 19 16 16 18 18 9 9 17 17 17 17 32 32 18 18 33 33 19 19 34 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 13 13 13 14 14 14 10 10 10 14 14 14 16 16 11 11 11 12 12 12 15 15 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 15 26 3 12 27 11 12 23 1 12 27 8 17 10 13 24 10 14 25 7 13 17 20 17 20 4 13 24 4 13 24 4 13 24 5 14 25 5 14 25 5 14 25 1 15 26 1 15 26 1 15 26 1 3 27 1 3 27 1 3 27 6 7 6 7 6 7 18 19 18 19 9 20 9 20 21 32 21 32 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20 62.9461 -173.8671 -56.5834 179.2995 -63.3402 60.3336 55.2591 178.656 -63.7598 -93.3251 149.0795 25.1974 -4.0938 176.5071 -172.1518 -54.4964 68.815 -52.2548 -170.6671 69.2324 1.2939 -178.3243 0.2894 -179.6703 179.6809 -0.2788 -65.3078 173.4504 54.6481 175.4088 54.167 -64.6353 55.108 -66.1337 175.0639 64.848 -177.2793 -57.9216 -172.7944 -54.9217 64.436 -53.3325 64.5402 -176.102 -172.2813 69.0064 -50.5227 -56.5845 -175.2968 65.1742 62.9928 -55.7195 -175.2486 176.1943 -69.0865 53.8525 56.9348 171.654 -65.407 -62.3865 52.3327 175.2717 -165.4284 14.9866 -44.7254 135.6896 74.8297 -104.7552 179.3197 -0.8003 -0.0382 179.8418 -0.091 179.8695 -179.9726 -0.0121 -179.8884 0.0878 -0.0084 179.9678 179.9867 -0.0026 0.0256 -179.9637 0.0157 179.9754 -179.9598 -0.0001 -0.0189 -179.99 179.9703 -0.0008 -0.0021 179.9688 -179.9619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.1409999999998 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0.38233 0.36905 1.13230 0.85951 0.94165 0.91243 1.11846 1.10237 1.24005 0.33895 0.36743 0.43294 1.13233 0.85931 0.94561 0.89869 0.99197 1.21871 1.23727 0.17328 0.41002 0.43040 1.13227 0.85952 0.94234 0.90020 1.00906 1.32192 1.13690 0.26118 0.50489 0.34007 1.13230 0.85951 0.94226 0.91179 1.35872 1.04513 1.05692 0.53482 0.26719 0.33332 1.13233 0.85941 0.95311 0.87512 1.20101 1.04717 1.21355 0.44749 0.26244 0.42985 1.13247 0.85918 0.97935 0.82280 1.07725 1.24951 1.08017 0.36296 0.41832 0.18491 1.13240 0.85928 0.96580 0.85008 1.27528 1.08591 1.06290 0.43417 0.32935 0.27130 1.15903 0.83135 0.81583 0.75905 1.02262 1.09693 1.04288 0.25198 0.39325 0.30957 1.17443 0.81397 0.74367 0.55630 0.91180 0.76063 0.88840 0.15930 0.02539 0.10720 1.17441 0.81402 0.74364 0.56612 0.71701 0.89120 0.95683 0.02622 0.12180 0.24292 1.17441 0.81398 0.74572 0.58481 0.90510 0.88365 0.77519 0.10303 0.17214 0.00804 1.17436 0.81399 0.74439 0.59263 0.74305 0.90709 0.93683 0.02325 0.05455 0.11933 1.17453 0.81388 0.76291 0.56794 0.72802 0.86095 0.90380 -0.01805 0.07178 0.14292 1.17458 0.81383 0.81118 0.21309 0.74782 0.83486 0.88161 0.14852 0.12508 0.08766 1.17453 0.81380 0.80648 0.17507 0.87774 0.77834 0.83397 0.05378 0.12297 0.11491 1.17417 0.81392 0.74291 0.45595 0.87792 0.88946 0.90235 -0.05381 0.12087 0.01732 1.17443 0.81391 0.76944 0.34136 0.94577 0.79537 0.81814 -0.11168 0.09782 0.03350 1.17439 0.81395 0.75688 0.55368 0.95459 0.80190 0.85726 0.11752 0.18458 0.08664 1.17429 0.81413 0.74701 0.51566 0.90398 0.85998 0.88787 0.12585 0.22418 0.15539 1.17432 0.81417 0.74850 0.51090 0.90375 0.84478 0.89457 -0.02662 0.21330 0.19229 1.17442 0.81410 0.76093 0.50656 0.93147 0.80627 0.87043 0.10921 0.12816 0.08877 0.50964 0.24579 0.50252 0.19879 0.50262 0.20745 0.50827 0.24915 0.50330 0.22219 0.48421 0.15325 0.48940 0.17164 0.48704 0.14756 0.47071 0.14698 0.51117 0.21920 0.51884 0.25396 0.51910 0.24678 0.51801 0.25430 0.47818 0.15451 0.50284 0.19526 0.3513 -0.1475 -2.0307 2.0661 -92.8707 -115.5355 -133.4237 5.0568 -6.3028 3.4935 21.0726 -1.5922 -19.4804 5.0568 -6.3028 3.4935 -69.8893 -39.7203 -16.6774 23.1951 -61.3446 -44.5188 -36.6366 7.7909 -8.6974 -36.4212 -6741.2720 -1458.7333 -1182.2414 14.6149 -227.2582 -297.9857 -18.6449 -134.0605 161.9543 -1326.5917 -1436.4203 -416.4462 111.2351 78.5874 -35.2992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1409999999998 AuxInfo=1/0/N:21,22,19,20,17,18,10,11,12,13,15,16,14,9,2,4,5,6,7,8,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,19.1,20.1/rA:37OOOOOOO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s4s10;s5s10;s1s11;s1s3s12;s6s7s13;s3s8;s16;s9s17;s17;s18;s19;s20s21;s10;s11;s12;s13;s14;s2;s4;s5;s6;s19;s20;s21;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.183183 0.000000 2.317962 4.813202 0.000000 3.782256 2.865787 5.585324 0.000000 3.727380 2.859696 2.906813 4.819108 0.000000 3.638164 5.221007 5.948443 2.722588 6.466686 0.000000 2.760021 6.076181 4.860641 4.383363 6.411433 2.326521 0.000000 3.361502 6.337065 2.340615 6.522258 4.299921 6.520718 5.306621 0.000000 5.739590 8.848903 4.303965 9.171334 6.502615 8.886333 7.264687 2.688297 0.000000 2.868158 1.464443 3.757741 2.374258 2.455139 4.300748 4.900625 5.047807 7.642504 0.000000 2.474075 2.478918 4.217380 1.461553 3.831257 2.834902 3.677278 5.415529 8.002737 1.535516 0.000000 2.465552 2.397788 2.423085 3.779256 1.458930 5.143393 5.053235 4.107486 6.510961 1.537172 2.563234 0.000000 1.462370 3.823323 3.646078 2.528461 4.225126 2.411521 2.494573 4.368835 6.894444 2.507746 1.562348 2.937064 0.000000 1.482709 3.754550 1.436502 4.228400 2.418932 4.838188 4.222788 2.722947 5.218356 2.495491 2.944059 1.533773 2.438587 0.000000 2.391944 5.050873 4.699870 3.163363 5.698265 1.423212 1.236756 5.270288 7.550863 3.897885 2.586214 4.341479 1.528048 3.743837 0.000000 3.151146 6.056654 1.423596 6.588548 3.909551 6.669241 5.330095 1.266291 2.891877 4.896129 5.308042 3.678696 4.436283 2.432497 5.350134 0.000000 4.328254 7.170336 2.401780 7.895941 4.888564 7.863922 6.286411 2.439089 2.466251 6.135251 6.545653 4.776507 5.717586 3.720967 6.491187 1.462884 0.000000 5.488598 8.489463 3.746469 9.075643 6.110407 8.874008 7.176687 2.940271 1.379049 7.394148 7.782458 6.097076 6.810720 4.940313 7.488862 2.513953 1.446345 0.000000 4.731961 7.200881 2.744822 8.215549 5.039457 8.274764 6.695743 3.704484 3.752548 6.369270 6.787529 4.905400 6.181344 4.178971 6.920226 2.513748 1.426416 2.481830 0.000000 6.687109 9.607320 4.868614 10.333110 7.190622 10.082863 8.267523 4.366366 2.437246 8.599215 8.989153 7.223015 8.067526 6.177569 8.675463 3.809395 2.469085 1.431524 2.825105 0.000000 6.072301 8.483430 4.144945 9.573449 6.300334 9.546075 7.843061 4.898646 4.247391 7.725912 8.132807 6.244179 7.530929 5.578258 8.177305 3.802499 2.464989 2.868437 1.400891 2.457523 0.000000 6.926884 9.601936 5.021819 10.547481 7.267801 10.375922 8.556026 5.152540 3.718447 8.737826 9.136713 7.281597 8.371917 6.435056 8.971627 4.298112 2.835231 2.464258 2.434788 1.400836 1.423493 0.000000 3.284566 2.119204 4.110783 2.537033 2.648929 4.521939 5.251713 4.903316 7.553447 1.113123 2.150507 2.171149 2.757651 2.760323 4.197592 5.013226 6.360896 7.493104 6.805735 8.780944 8.188353 9.076455 0.000000 2.741658 2.704145 4.402569 2.134691 4.215667 3.058547 3.695358 5.940011 8.393383 2.182238 1.110359 2.858396 2.189952 3.372341 2.797488 5.620766 6.698908 8.010866 6.723803 9.109860 7.995719 9.100698 3.080620 0.000000 2.729891 2.615583 2.616830 4.155852 2.132159 5.355025 5.124960 4.710738 6.907620 2.173347 2.845360 1.109596 3.356707 2.171121 4.536558 4.025204 4.881734 6.293503 4.699549 7.274959 5.950569 7.130082 3.088610 2.692384 0.000000 2.140803 4.144604 3.993622 2.701376 4.351592 2.772279 3.092461 4.172650 6.766366 2.762355 2.181014 3.320633 1.115561 2.696253 2.150514 4.541884 5.936723 6.892128 6.612916 8.236205 7.987156 8.703527 2.542540 3.095337 4.017625 0.000000 2.132504 4.144994 2.100547 4.397035 2.655890 5.056394 4.589611 2.294258 4.955172 2.811932 3.363880 2.205676 2.702477 1.109218 4.047292 2.523242 3.960817 4.959836 4.719236 6.307509 6.105676 6.778456 2.616187 4.059374 3.110907 2.481763 0.000000 4.725658 0.991675 5.651709 2.454440 3.755060 5.055598 6.276719 7.023637 9.608760 2.001902 2.608673 3.264839 4.070184 4.478797 5.157855 6.852466 8.031144 9.325259 8.119489 10.484673 9.419694 10.522977 2.388760 2.901731 3.522590 4.302844 4.762297 0.000000 4.033371 3.799342 6.082120 0.995494 5.679391 1.951833 3.959966 6.916523 9.512161 3.248129 2.005802 4.529423 2.661606 4.768008 2.777045 7.020559 8.309830 9.449327 8.648492 10.700726 9.987102 10.933958 3.422618 2.446591 4.823792 2.883504 4.950756 3.376185 0.000000 4.432707 2.407527 3.823521 4.833261 0.992681 6.802120 7.005114 5.287109 7.475810 2.546398 4.022947 1.989678 4.736845 3.269497 6.196171 4.888911 5.813949 7.052367 5.842198 8.081721 7.046175 8.076564 2.797426 4.337002 2.432438 4.894152 3.531285 3.284578 5.761008 0.000000 4.363045 6.157872 6.677226 3.641461 7.405565 0.995083 2.409702 7.178139 9.404493 5.272851 3.783273 6.052136 3.284534 5.667653 1.989561 7.329043 8.451310 9.404208 8.847825 10.568396 10.063213 10.858450 5.515712 3.859228 6.189814 3.644641 5.905993 5.971405 2.776164 7.758573 0.000000 4.226813 6.348129 2.335484 7.503960 4.399611 7.722476 6.309256 3.971106 4.626019 5.633209 6.057901 4.161946 5.645217 3.684794 6.430221 2.704851 2.165151 3.460193 1.092930 3.917861 2.173262 3.434969 6.200343 5.890504 3.785623 6.198424 4.424622 7.277561 7.964275 5.119247 8.328232 0.000000 7.597335 10.599294 5.856952 11.241807 8.139559 10.904320 9.045550 5.047312 2.665372 9.552431 9.931486 8.210811 8.936699 7.108617 9.499290 4.692240 3.462113 2.183315 3.921813 1.096715 3.451295 2.170776 9.664912 10.099143 8.319918 9.030395 7.136324 11.461222 11.587912 9.041807 11.358453 5.014575 0.000000 6.622990 8.740580 4.772084 9.983440 6.709697 10.015448 8.351948 5.850546 5.341328 8.127458 8.527940 6.641737 8.067974 6.171681 8.684504 4.683805 3.456928 3.962414 2.171637 3.446220 1.093999 2.190540 8.698355 8.264127 6.183624 8.628305 6.821151 9.689607 10.402333 7.352183 10.517692 2.515454 4.351590 0.000000 7.975584 10.597394 6.087524 11.596882 8.266317 11.388461 9.515598 6.230301 4.595065 9.779876 10.174469 8.308405 9.427038 7.509144 9.981922 5.394370 3.931491 3.451548 3.428097 2.160003 2.186028 1.096264 10.144712 10.091081 8.100274 9.784053 7.871523 11.530353 11.975186 9.039706 11.840548 4.344314 2.488995 2.521469 0.000000 5.112535 8.204383 3.909424 8.377232 5.968245 8.132474 6.658951 1.898926 1.025940 6.941141 7.287144 5.936857 6.146168 4.588287 6.848088 2.503986 2.644034 2.073109 4.058481 3.357353 4.827424 4.533508 6.758770 7.775698 6.458299 5.909185 4.173445 8.908456 8.715533 6.950576 8.681324 4.755122 3.685981 5.907746 5.485418 0.000000 6.705390 9.842913 5.319942 10.114553 7.467054 9.743925 8.076050 3.626162 1.016617 8.628246 8.975722 7.516776 7.824536 6.218806 8.418704 3.908432 3.386872 2.085731 4.565404 2.637812 4.833238 4.031526 8.496615 9.382664 7.923095 7.649048 5.905930 10.592817 10.431995 8.433231 10.222172 5.512119 2.427417 5.910211 4.731781 1.780773 0.000000 0.5014683 0.1359983 0.1202034 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= 239 239 239 239 240 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 10997 LenP2D= 34706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.64D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 238 238 238 238 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1159.07006906045 -1159.21373204583 -0.143662985379 -1159.37235997528 -0.158627929448 -1158.14307185205 1.229288123228 -1159.36865360024 -1.225581748187 -1159.50894990324 -0.140296302995 -1159.51129258640 -0.002342683169 -1159.51166015566 -0.000367569259 -1159.51169267083 -0.000032515170 -1159.51171666180 -0.000023990971 -1159.51175273739 -0.000036075589 -1159.51175495741 -0.000002220015 -1159.51175371454 0.000001242866 -1159.51175569256 -0.000001978015 -1159.51175576749 -0.000000074931 -1159.51175576875 -0.000000001264 -1159.51175576890 -0.000000000153 -1159.51175576898 -0.000000000077 -1159.51175577 18 1.155500859573e+03 -6.466397299845e+03 2.277921383476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 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. 1.38230232e-01 -5.80453340e-02 -7.98925256e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 8 8 8 8 7 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 -0.010268697 -0.007051592 0.006334505 0.003186762 0.024096970 0.009377491 -0.006863705 0.015075737 0.001298965 0.032506524 0.002213690 0.011259167 -0.008760454 0.013418978 -0.024653866 0.014215661 -0.019271458 -0.019041819 -0.022810805 0.008859784 0.066673220 0.002804412 -0.046703855 -0.055684920 0.007503796 -0.002982097 -0.003501151 -0.009770555 -0.007689303 0.012117874 -0.013301802 -0.000567200 -0.001195072 0.004957420 -0.008259813 -0.005432029 0.001421771 0.000522505 0.006926829 -0.001949475 0.002656516 0.014396857 0.022160915 -0.000472406 -0.056828315 -0.003658937 0.035473680 0.040043910 -0.002911810 0.000144625 0.003383696 -0.006389023 -0.006397980 -0.007862932 0.014303552 0.004496592 -0.000224326 0.004399842 -0.005424220 -0.009281410 -0.006457784 0.004924721 0.009530970 -0.006446564 0.006418498 0.011676508 -0.004299552 -0.009745740 -0.000157508 -0.004731410 -0.003514206 -0.013064147 0.007157397 -0.010228302 0.000568576 0.005300468 0.001087836 0.005401354 0.000539062 0.006414678 0.000985011 0.004117050 0.000376871 0.000473337 0.001701741 -0.002226061 -0.006812592 0.000689995 0.003250246 -0.001014634 -0.001866303 0.003243624 0.001965887 -0.001975448 -0.001399080 -0.000831432 -0.005099584 -0.003406379 -0.002852182 0.000506051 0.003099570 0.004263080 -0.002772386 -0.000197457 0.000909911 0.005642961 0.003440154 0.001572636 -0.012781088 -0.003678124 -0.000721449 0.066673220 0.014675681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1159.54737557627 -1159.54741114914 -0.000035572864 -1159.54741038719 0.000000761952 -1159.54741154654 -0.000001159359 -1159.54741161154 -0.000000064994 -1159.54741165469 -0.000000043154 -1159.54741165503 -0.000000000340 -1159.54741165501 0.000000000021 -1159.54741165503 -0.000000000023 -1159.54741166 9 1.154391783472e+03 -6.419940899878e+03 2.255222630404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.843420 -18.807329 -18.797750 -18.793346 -18.777787 -18.777334 -18.764218 -18.762736 -14.008384 -10.066738 -10.030124 -10.016138 -9.996833 -9.979549 -9.970425 -9.966345 -9.964378 -9.918796 -9.913581 -9.907775 -9.906127 -9.898130 -1.045928 -1.019528 -0.973609 -0.969531 -0.956694 -0.944427 -0.929984 -0.926338 -0.847949 -0.766915 -0.737442 -0.729980 -0.697663 -0.664316 -0.650418 -0.610724 -0.577011 -0.576099 -0.556619 -0.544918 -0.531457 -0.501512 -0.490022 -0.487264 -0.479415 -0.471590 -0.456567 -0.455256 -0.449575 -0.436147 -0.425861 -0.419137 -0.409705 -0.402247 -0.392659 -0.387259 -0.383485 -0.380027 -0.377810 -0.371509 -0.367428 -0.338227 -0.331484 -0.327459 -0.316056 -0.309956 -0.308516 -0.304624 -0.295484 -0.287363 -0.278875 -0.266421 -0.262733 -0.252246 -0.239465 -0.235709 -0.231783 -0.230495 -0.225419 -0.181653 -0.082036 -0.079499 -0.023882 -0.006231 0.008111 0.014618 0.045462 0.059307 0.069156 0.072708 0.082934 0.086160 0.098795 0.107134 0.110625 0.118075 0.119138 0.126607 0.130973 0.132686 0.142031 0.145093 0.148575 0.154932 0.157701 0.166186 0.176535 0.194290 0.198089 0.198762 0.213122 0.216091 0.220591 0.222593 0.232812 0.239356 0.254093 0.264740 0.269767 0.275835 0.283065 0.290819 0.296308 0.306579 0.312636 0.326727 0.334146 0.339577 0.345951 0.352236 0.357131 0.360646 0.365935 0.367676 0.375702 0.384282 0.387214 0.397249 0.399946 0.401884 0.408724 0.413630 0.419710 0.423764 0.429285 0.437888 0.442887 0.468628 0.473112 0.481234 0.487663 0.497752 0.501121 0.513609 0.517132 0.533302 0.554394 0.568619 0.588621 0.591398 0.605666 0.614925 0.616183 0.636909 0.638920 0.647041 0.667921 0.683263 0.696881 0.708156 0.713450 0.725314 0.732987 0.746515 0.761110 0.781590 0.797166 0.810835 0.816392 0.821541 0.840381 0.852413 0.866427 0.874972 0.888936 0.900869 0.904511 0.915503 0.919732 0.930474 0.954678 0.959098 0.979560 0.983434 1.010730 1.019486 1.032485 1.039289 1.049903 1.061643 1.087300 1.100872 1.123364 1.130909 1.140351 1.152332 1.167303 1.186355 1.203658 1.220009 1.259757 1.266716 1.292891 1.341875 1.377821 1.417467 1.453630 1.488337 1.553981 1.635094 1.663511 1.689313 1.738937 1.767380 1.781865 1.837541 22.275424 22.357969 22.457321 22.498943 22.523233 22.561510 22.576553 22.587216 22.620578 22.638933 22.672293 22.692754 22.774249 31.499307 41.415645 41.467641 41.494624 41.507311 41.541735 41.544573 41.556225 41.572173 29.116543 29.114714 29.116605 29.116412 29.117936 29.118142 29.117962 29.117114 22.045870 15.956548 15.956554 15.959197 15.957137 15.958372 15.957424 15.957386 15.956727 15.953104 15.956193 15.954484 15.954840 15.955680 2.505156 2.410112 2.532788 2.668480 2.559335 2.540606 2.738325 2.726433 1.876215 1.588471 1.837711 1.783577 1.674054 1.700815 1.835686 1.837722 1.670188 1.938467 1.542912 1.236962 1.731368 1.687612 1.262912 1.617984 1.340751 1.524219 1.788424 1.772346 1.791046 2.015605 1.873928 1.975636 1.479125 1.729214 1.655592 1.464534 1.676260 2.048582 1.637459 1.731344 1.529968 1.392985 1.808712 1.874203 1.859576 2.182608 2.249215 1.901247 2.321228 2.182838 1.321215 2.334348 2.444213 2.297998 2.216583 2.453336 1.874904 1.736541 2.285606 1.505668 1.979780 2.200551 1.550622 2.009296 1.810474 1.918528 2.164866 2.096167 1.970354 1.374294 1.689186 1.647217 2.054063 1.651554 1.855956 1.941215 1.935636 1.758724 1.551389 1.815997 1.684155 1.792054 1.740628 2.081461 1.840169 1.916184 1.663418 2.174834 2.049170 1.876251 1.683586 1.878909 1.943663 1.466953 2.513577 1.744529 1.563662 1.434683 1.312925 1.608053 1.604477 2.148964 1.519605 1.628784 1.517450 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13245 0.85922 0.95276 0.92174 0.99788 1.21219 1.18744 0.22562 0.37469 0.36440 1.13232 0.85949 0.94156 0.92388 1.03037 1.07155 1.34228 0.26125 0.37795 0.52066 1.13236 0.85928 0.94767 0.90836 0.98215 1.21470 1.23307 0.17534 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-0.277398 -0.468040 -0.445961 -0.478432 -0.159302 -0.313515 -0.682372 -0.150423 -0.159855 -0.087660 -0.089665 0.007962 0.147695 0.252530 0.071704 0.334854 -0.305219 -0.397800 -0.266795 -0.192395 0.228273 0.244235 0.241211 0.249444 0.241329 0.370680 0.382680 0.366502 0.401208 0.268831 0.219550 0.230486 0.225375 0.376663 0.303324 0.00000 7.47874442e-01 -6.33509416e-01 2.25450714e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9009 -1.6102 0.0573 2.4919 -86.0735 -125.0719 -127.0144 -1.5847 6.7517 7.2952 26.6464 -12.3520 -14.2944 -1.5847 6.7517 7.2952 -32.6551 -26.7884 -8.5151 14.8804 -104.8883 33.5641 -0.9178 -4.3387 -14.8301 -51.8250 -7305.9740 -1679.4449 -860.7706 -185.3147 261.7341 -142.1333 128.9719 9.1239 171.6642 -1454.9046 -1441.9458 -399.9210 52.0463 48.0334 -46.4860 0 -1159.5474117 6.237E-9 3.437E-5 19.8109492,-9.183388,-10.6275612,-1.1781841,5.0196884,5.4238381 C01 [X(C13H15N1O8)] 0.7478744 -0.6335094 0.0225451 @ -0.000043148 0.000023004 0.000062763 -0.000051398 -0.000081124 -0.000018204 -0.000002741 -0.000048769 0.000013485 -0.000064572 -0.000007446 0.000033448 0.000059862 -0.000036403 0.000024094 0.000009677 0.000005067 -0.000002642 -0.000066736 -0.000062284 0.000036081 0.000004482 -0.000035613 -0.000014026 -0.000002986 0.000001717 0.000008163 0.000106651 0.000100354 0.000044516 0.000075690 -0.000039128 -0.000041075 -0.000082751 0.000008560 -0.000047898 0.000064224 -0.000033664 -0.000028063 -0.000030100 0.000069738 -0.000016762 0.000107986 0.000086032 -0.000060189 -0.000002829 0.000060295 -0.000009717 -0.000028033 -0.000008654 0.000010886 0.000011290 -0.000005443 -0.000013664 0.000016259 0.000002421 0.000000220 -0.000001615 0.000004695 0.000004508 -0.000002468 0.000005292 0.000004507 -0.000004919 0.000002677 0.000004319 -0.000022216 -0.000019880 -0.000042807 -0.000027221 -0.000000783 0.000015078 0.000016615 0.000004996 0.000008513 -0.000023809 -0.000012953 0.000027286 0.000016561 0.000000362 -0.000005900 0.000028648 -0.000001646 0.000017530 -0.000017570 0.000016711 -0.000014731 -0.000024461 0.000001843 0.000000695 -0.000009169 -0.000007699 -0.000001572 0.000000917 0.000000486 0.000000907 -0.000001448 -0.000001471 -0.000002082 0.000000923 0.000003606 0.000002706 0.000001015 0.000003273 0.000001546 -0.000004624 0.000002011 -0.000000433 -0.000005985 -0.000000183 -0.000001487 298.1409999999998 AuxInfo=1/0/N:21,22,19,20,17,18,10,11,12,13,15,16,14,9,2,4,5,6,7,8,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,19.1,20.1/rA:37OOOOOOO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s4s10;s5s10;s1s11;s1s3s12;s6s7s13;s3s8;s16;s9s17;s17;s18;s19;s20s21;s10;s11;s12;s13;s14;s2;s4;s5;s6;s19;s20;s21;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000193637 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H15NO8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1409999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,10,11,12,13,15,16,14,9,2,4,5,6,7,8,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,19.1,20.1/rA:37OOOOOOO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s4s10;s5s10;s1s11;s1s3s12;s6s7s13;s3s8;s16;s9s17;s17;s18;s19;s20s21;s10;s11;s12;s13;s14;s2;s4;s5;s6;s19;s20;s21;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15724.inp" -scrdir="/scratch/" chk=000193637-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 000193637 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 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000059 0.038674 0.014591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.651933e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1850.7790516195 250 588 250 82 82 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 37 37 37 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 0 298.1409999999998 AuxInfo=1/0/N:21,22,19,20,17,18,10,11,12,13,15,16,14,9,2,4,5,6,7,8,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,19.1,20.1/rA:37OOOOOOO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s4s10;s5s10;s1s11;s1s3s12;s6s7s13;s3s8;s16;s9s17;s17;s18;s19;s20s21;s10;s11;s12;s13;s14;s2;s4;s5;s6;s19;s20;s21;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.183184 0.000000 2.317962 4.813202 0.000000 3.782256 2.865787 5.585323 0.000000 3.727380 2.859697 2.906813 4.819108 0.000000 3.638165 5.221008 5.948443 2.722589 6.466686 0.000000 2.760022 6.076182 4.860642 4.383364 6.411433 2.326521 0.000000 3.361501 6.337065 2.340615 6.522258 4.299920 6.520718 5.306621 0.000000 5.739590 8.848903 4.303965 9.171333 6.502614 8.886334 7.264687 2.688297 0.000000 2.868159 1.464444 3.757740 2.374258 2.455139 4.300748 4.900626 5.047807 7.642504 0.000000 2.474075 2.478919 4.217379 1.461553 3.831257 2.834902 3.677278 5.415528 8.002736 1.535516 0.000000 2.465552 2.397789 2.423084 3.779255 1.458930 5.143393 5.053235 4.107485 6.510961 1.537172 2.563234 0.000000 1.462370 3.823323 3.646079 2.528461 4.225126 2.411522 2.494574 4.368835 6.894444 2.507746 1.562346 2.937063 0.000000 1.482708 3.754551 1.436501 4.228401 2.418932 4.838188 4.222789 2.722947 5.218355 2.495492 2.944059 1.533773 2.438588 0.000000 2.391944 5.050874 4.699870 3.163363 5.698265 1.423212 1.236756 5.270288 7.550863 3.897885 2.586213 4.341479 1.528049 3.743838 0.000000 3.151146 6.056654 1.423596 6.588549 3.909551 6.669242 5.330096 1.266290 2.891877 4.896129 5.308042 3.678696 4.436283 2.432496 5.350135 0.000000 4.328254 7.170337 2.401781 7.895941 4.888564 7.863922 6.286411 2.439090 2.466251 6.135251 6.545653 4.776508 5.717586 3.720967 6.491188 1.462884 0.000000 5.488597 8.489463 3.746469 9.075643 6.110406 8.874008 7.176687 2.940271 1.379048 7.394147 7.782457 6.097076 6.810720 4.940312 7.488862 2.513952 1.446345 0.000000 4.731961 7.200882 2.744822 8.215550 5.039457 8.274765 6.695743 3.704484 3.752548 6.369270 6.787529 4.905401 6.181344 4.178971 6.920227 2.513748 1.426415 2.481829 0.000000 6.687109 9.607321 4.868615 10.333111 7.190622 10.082864 8.267523 4.366366 2.437245 8.599215 8.989153 7.223016 8.067526 6.177569 8.675464 3.809395 2.469085 1.431524 2.825106 0.000000 6.072300 8.483430 4.144944 9.573448 6.300333 9.546075 7.843061 4.898645 4.247390 7.725912 8.132806 6.244179 7.530928 5.578257 8.177305 3.802498 2.464988 2.868436 1.400890 2.457523 0.000000 6.926884 9.601936 5.021820 10.547482 7.267801 10.375923 8.556027 5.152540 3.718447 8.737827 9.136713 7.281597 8.371918 6.435056 8.971628 4.298112 2.835231 2.464259 2.434788 1.400837 1.423493 0.000000 3.284566 2.119205 4.110783 2.537033 2.648929 4.521939 5.251714 4.903315 7.553447 1.113123 2.150506 2.171149 2.757651 2.760324 4.197592 5.013226 6.360896 7.493104 6.805736 8.780945 8.188352 9.076456 0.000000 2.741659 2.704146 4.402569 2.134691 4.215668 3.058547 3.695358 5.940010 8.393383 2.182238 1.110360 2.858396 2.189952 3.372342 2.797488 5.620767 6.698908 8.010866 6.723803 9.109861 7.995718 9.100699 3.080620 0.000000 2.729892 2.615584 2.616829 4.155853 2.132159 5.355026 5.124961 4.710738 6.907620 2.173348 2.845361 1.109597 3.356708 2.171122 4.536558 4.025205 4.881734 6.293502 4.699549 7.274959 5.950568 7.130082 3.088611 2.692384 0.000000 2.140803 4.144605 3.993621 2.701376 4.351592 2.772279 3.092461 4.172649 6.766366 2.762355 2.181014 3.320632 1.115561 2.696254 2.150514 4.541884 5.936723 6.892127 6.612916 8.236205 7.987155 8.703527 2.542540 3.095337 4.017626 0.000000 2.132504 4.144995 2.100547 4.397035 2.655890 5.056394 4.589612 2.294258 4.955171 2.811932 3.363879 2.205676 2.702477 1.109218 4.047292 2.523242 3.960817 4.959835 4.719236 6.307509 6.105675 6.778456 2.616187 4.059374 3.110906 2.481764 0.000000 4.725658 0.991674 5.651709 2.454440 3.755060 5.055598 6.276720 7.023636 9.608759 2.001902 2.608673 3.264838 4.070183 4.478798 5.157855 6.852466 8.031144 9.325259 8.119489 10.484673 9.419694 10.522977 2.388760 2.901731 3.522590 4.302844 4.762297 0.000000 4.033372 3.799342 6.082121 0.995494 5.679391 1.951833 3.959967 6.916523 9.512162 3.248129 2.005802 4.529422 2.661606 4.768009 2.777045 7.020559 8.309831 9.449327 8.648493 10.700726 9.987101 10.933958 3.422617 2.446591 4.823793 2.883505 4.950756 3.376185 0.000000 4.432707 2.407528 3.823521 4.833261 0.992681 6.802120 7.005114 5.287108 7.475810 2.546398 4.022947 1.989678 4.736844 3.269497 6.196171 4.888911 5.813949 7.052366 5.842198 8.081721 7.046174 8.076563 2.797427 4.337003 2.432438 4.894152 3.531285 3.284578 5.761008 0.000000 4.363045 6.157873 6.677226 3.641462 7.405565 0.995082 2.409702 7.178139 9.404493 5.272851 3.783272 6.052135 3.284534 5.667653 1.989561 7.329044 8.451310 9.404208 8.847825 10.568396 10.063212 10.858451 5.515711 3.859228 6.189815 3.644641 5.905993 5.971405 2.776164 7.758573 0.000000 4.226813 6.348130 2.335484 7.503960 4.399611 7.722476 6.309256 3.971106 4.626019 5.633209 6.057902 4.161946 5.645217 3.684794 6.430221 2.704851 2.165151 3.460193 1.092930 3.917862 2.173261 3.434969 6.200343 5.890504 3.785623 6.198424 4.424621 7.277561 7.964276 5.119246 8.328232 0.000000 7.597335 10.599295 5.856953 11.241807 8.139559 10.904321 9.045550 5.047312 2.665372 9.552431 9.931486 8.210811 8.936699 7.108617 9.499291 4.692240 3.462113 2.183316 3.921813 1.096715 3.451295 2.170776 9.664912 10.099144 8.319918 9.030395 7.136324 11.461222 11.587913 9.041807 11.358453 5.014576 0.000000 6.622990 8.740580 4.772084 9.983440 6.709696 10.015448 8.351949 5.850546 5.341328 8.127458 8.527940 6.641738 8.067974 6.171680 8.684504 4.683806 3.456928 3.962415 2.171637 3.446221 1.094000 2.190540 8.698355 8.264127 6.183623 8.628305 6.821151 9.689607 10.402333 7.352182 10.517692 2.515453 4.351590 0.000000 7.975584 10.597395 6.087525 11.596882 8.266317 11.388461 9.515598 6.230301 4.595065 9.779876 10.174469 8.308405 9.427038 7.509144 9.981923 5.394370 3.931491 3.451549 3.428096 2.160004 2.186028 1.096264 10.144712 10.091081 8.100274 9.784053 7.871523 11.530353 11.975187 9.039706 11.840548 4.344314 2.488995 2.521470 0.000000 5.112535 8.204383 3.909424 8.377232 5.968245 8.132474 6.658951 1.898926 1.025940 6.941140 7.287143 5.936857 6.146169 4.588287 6.848089 2.503985 2.644034 2.073108 4.058481 3.357353 4.827423 4.533508 6.758769 7.775698 6.458299 5.909185 4.173444 8.908456 8.715533 6.950575 8.681324 4.755122 3.685981 5.907746 5.485418 0.000000 6.705391 9.842914 5.319943 10.114554 7.467054 9.743926 8.076051 3.626163 1.016618 8.628247 8.975722 7.516777 7.824537 6.218806 8.418705 3.908433 3.386873 2.085732 4.565404 2.637812 4.833238 4.031526 8.496616 9.382664 7.923095 7.649048 5.905930 10.592818 10.431996 8.433231 10.222172 5.512120 2.427418 5.910212 4.731782 1.780773 0.000000 C13H15NO8 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 0 298.1409999999998 AuxInfo=1/0/N:21,22,19,20,17,18,10,11,12,13,15,16,14,9,2,4,5,6,7,8,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,19.1,20.1/rA:37OOOOOOO1O1NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s4s10;s5s10;s1s11;s1s3s12;s6s7s13;s3s8;s16;s9s17;s17;s18;s19;s20s21;s10;s11;s12;s13;s14;s2;s4;s5;s6;s19;s20;s21;s22;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5014683 0.1359983 0.1202034 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= 13203 NPrTT= 68403 LenC2= 10997 LenP2D= 34706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.64D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 238 238 238 238 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1159.11570863189 -1159.24281222059 -0.127103588698 -1159.35069021119 -0.107877990605 -1158.38643399742 0.964256213770 -1159.46052755952 -1.074093562100 -1159.53720088365 -0.076673324133 -1159.54666966565 -0.009468781993 -1159.54738281200 -0.000713146350 -1159.54741224483 -0.000029432829 -1159.54744230492 -0.000030060098 -1159.54742922273 0.000013082197 -1159.54743230561 -0.000003082886 -1159.54743096514 0.000001340473 -1159.54743293342 -0.000001968281 -1159.54743301827 -0.000000084851 -1159.54743301996 -0.000000001692 -1159.54743302002 -0.000000000057 -1159.54743302008 -0.000000000055 -1159.54743302011 -0.000000000038 -1159.54743302 19 1.154391657348e+03 -6.419940580366e+03 2.255222438378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209536 IEndB= 209536 NGot= 402653184 MDV= 402523039 LenX= 402523039 LenY= 402460098 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652560 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= 720000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 4.54D+02 1.19D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.41D+02 1.96D+00. 111 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.88D-01 5.13D-02. 111 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 2.08D-04 1.35D-03. 89 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 3.76D-08 2.08D-05. 17 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 4.29D-12 1.42D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.51D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 553 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.663 -9.121 146.345 -11.725 -18.528 150.766 406.122 -33.320 245.569 -34.801 -62.298 324.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3921S 2017-10-22T09:12:53.000+02:00 -18.84342 -18.80733 -18.79775 -18.79334 -18.77778 -18.77734 -18.76422 -18.76274 -14.00839 -10.06674 -10.03012 -10.01614 -9.99683 -9.97954 -9.97043 -9.96635 -9.96439 -9.91880 -9.91358 -9.90778 -9.90613 -9.89813 -1.04593 -1.01953 -0.97361 -0.96953 -0.95669 -0.94443 -0.92998 -0.92634 -0.84795 -0.76691 -0.73744 -0.72998 -0.69767 -0.66432 -0.65042 -0.61073 -0.57701 -0.57610 -0.55662 -0.54492 -0.53146 -0.50151 -0.49002 -0.48726 -0.47942 -0.47159 -0.45657 -0.45526 -0.44958 -0.43615 -0.42586 -0.41914 -0.40971 -0.40225 -0.39266 -0.38726 -0.38349 -0.38003 -0.37781 -0.37151 -0.36743 -0.33823 -0.33148 -0.32746 -0.31606 -0.30996 -0.30852 -0.30463 -0.29548 -0.28736 -0.27888 -0.26642 -0.26273 -0.25225 -0.23946 -0.23571 -0.23178 -0.23050 -0.22542 -0.18166 -0.08204 -0.07950 -0.02388 -0.00623 0.00811 0.01462 0.04546 0.05930 0.06915 0.07271 0.08294 0.08616 0.09879 0.10713 0.11063 0.11808 0.11914 0.12661 0.13097 0.13268 0.14203 0.14509 0.14857 0.15493 0.15770 0.16619 0.17654 0.19429 0.19809 0.19876 0.21312 0.21610 0.22059 0.22258 0.23281 0.23936 0.25408 0.26468 0.26974 0.27582 0.28308 0.29080 0.29628 0.30658 0.31261 0.32672 0.33412 0.33957 0.34595 0.35224 0.35713 0.36064 0.36592 0.36768 0.37571 0.38428 0.38719 0.39725 0.39996 0.40188 0.40875 0.41364 0.41972 0.42377 0.42927 0.43788 0.44287 0.46863 0.47312 0.48123 0.48765 0.49775 0.50111 0.51360 0.51713 0.53330 0.55439 0.56861 0.58863 0.59140 0.60567 0.61493 0.61618 0.63690 0.63891 0.64703 0.66792 0.68326 0.69688 0.70814 0.71345 0.72531 0.73298 0.74651 0.76111 0.78158 0.79717 0.81084 0.81640 0.82153 0.84038 0.85240 0.86642 0.87498 0.88893 0.90087 0.90451 0.91550 0.91973 0.93047 0.95468 0.95909 0.97954 0.98343 1.01072 1.01948 1.03248 1.03927 1.04990 1.06163 1.08731 1.10084 1.12333 1.13089 1.14033 1.15234 1.16730 1.18635 1.20366 1.22001 1.25975 1.26667 1.29290 1.34187 1.37780 1.41745 1.45363 1.48834 1.55401 1.63510 1.66351 1.68932 1.73894 1.76738 1.78185 1.83753 22.27542 22.35797 22.45732 22.49894 22.52323 22.56151 22.57655 22.58721 22.62058 22.63893 22.67229 22.69275 22.77424 31.49931 41.41564 41.46764 41.49462 41.50731 41.54173 41.54457 41.55622 41.57217 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 O O O O O O O O N 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 -0.228373 -0.461264 -0.277408 -0.468029 -0.445938 -0.478465 -0.159340 -0.313503 -0.682303 -0.150738 -0.159618 -0.087756 -0.089834 0.007993 0.147814 0.252561 0.071715 0.334746 -0.305249 -0.397726 -0.266789 -0.192390 0.228359 0.244165 0.241270 0.249490 0.241346 0.370676 0.382683 0.366500 0.401199 0.268855 0.219530 0.230475 0.225371 0.376657 0.303315 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O O O N C C C C C C C C C C C C C -0.228373 -0.090588 -0.277408 -0.085345 -0.079438 -0.077266 -0.159340 -0.313503 -0.002330 0.077621 0.084547 0.153515 0.159656 0.249339 0.147814 0.252561 0.071715 0.334746 -0.036395 -0.178195 -0.036314 0.032981 0.00000 -7.25429876e-01 -6.37001458e-01 1.70147886e-01 2.49662931e+02 -9.12130381e+00 1.46345018e+02 -1.17250837e+01 -1.85276153e+01 1.50766102e+02 -5.7639 -0.0007 0.0001 0.0005 1.5347 5.3696 20.3910 24.5943 30.5638 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3389 24.5508 30.5524 46.2534 71.5953 82.9736 98.4514 129.1138 143.7032 160.9398 180.8672 218.9900 232.1803 254.0269 270.5243 277.9273 304.6004 326.4679 353.3258 387.2965 398.2145 404.3607 417.5961 424.5587 426.7299 440.7255 473.3233 483.2711 514.1020 519.6519 524.2101 538.0717 546.5662 561.3283 590.4521 609.5851 623.2508 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