Gaussian 09 GINC-KIMIK2035 CBGUSER 000146661 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.1889999999998 0 1 AuxInfo=1/0/N:13,24,21,19,23,14,15,8,22,12,10,7,20,11,16,17,18,9,5,2,6,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:42OOOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s2s8;s7;s1s10;s7;s9;s10;s11;s3s14;s4s15s16;s5s12;s12;s6s18;s19;s3s4;s20s21;s6;s7;s8;s8;s13;s13;s13;s14;s15;s19;s2;s21;s22;s22;s23;s5;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15172.inp" -scrdir="/scratch/" chk=000146661.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146661 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 10 10 11 12 12 13 13 13 14 14 15 15 16 18 19 19 20 21 21 22 22 23 24 24 24 9 11 9 34 16 22 17 22 18 39 20 24 8 10 12 25 9 26 27 13 11 14 15 18 19 28 29 30 16 31 17 32 17 20 21 33 23 23 35 36 37 38 40 41 42 1.4335 1.3716 1.4356 0.9718 1.361 1.4422 1.3606 1.4422 1.3638 0.9729 1.3625 1.4261 1.5347 1.5178 1.5227 1.0974 1.5305 1.0986 1.099 1.5325 1.4142 1.4079 1.4011 1.3924 1.3925 1.0952 1.0966 1.094 1.3803 1.0852 1.3778 1.085 1.3728 1.3949 1.395 1.0864 1.3948 1.3949 1.0862 1.0961 1.096 1.0845 1.0953 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 9 9 16 17 18 20 8 8 8 10 10 12 7 7 7 9 9 26 1 1 1 2 2 8 7 7 11 1 1 10 7 7 18 9 9 9 28 28 29 10 10 16 11 11 17 3 3 14 4 4 15 5 5 12 12 12 21 6 6 18 19 19 23 3 3 3 4 4 36 20 20 21 6 6 6 40 40 41 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 11 34 22 22 39 24 10 12 25 12 25 25 9 26 27 26 27 27 2 8 13 8 13 13 11 14 14 10 15 15 18 19 19 28 29 30 29 30 30 16 31 31 17 32 32 14 17 17 15 16 16 12 20 20 21 33 33 18 23 23 23 35 35 4 36 37 36 37 37 21 38 38 40 41 42 41 42 42 116.7434 108.2739 100.9777 100.9766 108.4143 117.0221 110.3204 109.7231 106.9839 114.9121 105.1266 109.3986 112.0638 110.4258 110.9191 110.6796 107.3051 105.1882 108.5711 110.8812 110.1988 105.6898 107.7734 113.4751 120.453 120.469 119.0229 123.8738 115.0601 121.0656 120.6217 119.0343 120.344 111.0557 110.2448 112.6966 107.1531 108.9725 106.4685 118.5426 121.4502 120.0065 117.9278 121.1484 120.9165 125.8749 112.3646 121.7605 125.9989 112.3974 121.6006 120.3791 119.798 119.8228 119.8302 121.5015 118.664 120.6051 119.385 120.0098 119.9961 119.9386 120.065 113.283 108.6932 108.6817 108.6877 108.673 108.7356 119.9971 124.0923 115.9106 111.6383 111.63 107.1075 112.3926 106.8438 106.8443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 34 34 34 22 22 16 16 16 22 22 17 17 17 39 39 24 24 20 20 20 10 10 10 12 12 12 25 25 25 8 8 12 12 25 25 8 8 10 10 25 25 7 7 7 26 26 26 27 27 27 1 1 1 2 2 2 8 8 8 7 7 14 14 7 7 11 11 1 1 10 10 7 7 19 19 7 7 18 18 10 10 31 31 11 11 32 32 3 3 14 14 5 5 12 12 12 12 33 33 6 6 18 18 19 19 35 35 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 11 11 9 9 9 16 16 22 22 22 17 17 22 22 22 18 18 20 20 24 24 24 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 2 8 13 10 15 1 8 13 14 17 4 36 37 15 16 3 36 37 12 20 18 23 40 41 42 9 26 27 9 26 27 9 26 27 11 14 11 14 11 14 18 19 18 19 18 19 1 2 13 1 2 13 1 2 13 28 29 30 28 29 30 28 29 30 1 15 1 15 16 31 16 31 17 32 17 32 5 20 5 20 21 33 21 33 3 17 3 17 4 16 4 16 4 15 4 15 6 23 6 23 23 35 23 35 21 38 21 38 20 38 20 38 160.6417 44.9512 -81.536 -15.9647 164.3119 82.4042 -158.5874 -36.9496 -179.8067 0.2366 -0.2712 120.6487 -121.1643 -179.4144 -0.0434 0.1997 -120.7233 121.0976 179.9297 0.0158 -179.9922 0.0632 63.3243 -63.4154 179.9563 42.1091 165.9962 -77.7947 169.694 -66.4189 49.7902 -71.7234 52.1637 168.3728 -13.6335 169.0917 -138.2988 44.4264 101.3763 -75.8985 117.0974 -62.9519 -117.9244 62.0263 0.018 179.9687 -59.1919 -176.6578 65.459 177.0631 59.5972 -58.286 62.8008 -54.665 -172.5482 -177.073 -58.4646 60.3365 -58.7597 59.8488 178.6499 57.9086 176.5171 -64.6819 -0.4798 179.2277 176.834 -3.4585 -179.8958 -0.2202 2.7908 -177.5336 -178.2643 0.7591 2.0038 -178.9728 0.0159 179.9298 -179.9341 -0.0202 -179.9472 -0.7127 0.0036 179.2381 179.2623 -0.7847 -0.418 179.5349 179.3973 0.0801 0.3715 -178.9457 -0.1334 179.2691 179.9079 -0.6896 -0.006 179.9382 -179.9204 0.0238 0.0094 179.8185 -179.2468 0.5623 179.934 -0.0105 -0.0109 -179.9554 -0.0057 179.9431 -179.8146 0.1342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 13947 LenP2D= 44095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.23D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00232 0.00267 0.00350 0.00413 0.00591 0.01011 0.01450 0.01608 0.01744 0.01831 0.02005 0.02122 0.02157 0.02161 0.02164 0.02171 0.02176 0.02182 0.02192 0.02200 0.02218 0.02246 0.02292 0.02357 0.02363 0.02381 0.03556 0.04115 0.04189 0.05145 0.05531 0.05641 0.05871 0.06137 0.06757 0.07707 0.08144 0.08348 0.09522 0.10232 0.10594 0.10724 0.11624 0.11856 0.14152 0.15081 0.15613 0.15878 0.15973 0.15987 0.16008 0.16010 0.16014 0.16025 0.16047 0.16094 0.16123 0.16239 0.17244 0.18229 0.20043 0.20308 0.20694 0.22134 0.22836 0.23353 0.24018 0.24236 0.24586 0.24855 0.25085 0.25180 0.26367 0.28093 0.28280 0.28742 0.29490 0.30170 0.30788 0.32552 0.33839 0.33856 0.33979 0.34033 0.34086 0.34150 0.34191 0.34215 0.34244 0.34400 0.34587 0.35247 0.35271 0.35355 0.35408 0.35814 0.36408 0.38011 0.38281 0.39577 0.40234 0.42137 0.43074 0.43868 0.44179 0.44646 0.46505 0.46766 0.46902 0.47679 0.48114 0.48703 0.49408 0.50359 0.52578 0.52777 0.53254 0.54082 0.54152 RFO step: Lambda=-1.87942015D-08. 1 2 0.00044720 0.00000019 0.00000019 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.84695 2.66616 2.72159 1.87474 2.69518 2.80228 2.68249 2.81353 2.65471 1.87972 2.67223 2.76489 2.93701 2.89400 2.88944 2.09387 2.89285 2.08458 2.08752 2.90478 2.69003 2.69736 2.69230 2.66616 2.68477 2.08565 2.08855 2.08436 2.62929 2.06601 2.62876 2.06267 2.66792 2.68987 2.66190 2.06957 2.65711 2.67939 2.06891 2.07933 2.09330 2.06768 2.09150 2.09146 2.07834 2.04335 1.90117 1.82352 1.82349 1.88279 2.05203 1.92932 1.89872 1.88047 1.99640 1.89422 1.86022 1.95530 1.91838 1.92499 1.90759 1.87148 1.88422 1.83384 1.91209 1.87618 1.85999 1.95311 2.01986 2.10596 2.10293 2.07370 2.15094 1.99582 2.13641 2.08452 2.13960 2.05705 1.91985 1.91799 1.94442 1.90127 1.89966 1.87971 2.06853 2.09809 2.11635 2.03790 2.09877 2.14649 2.23632 1.92227 2.12340 2.22924 1.92731 2.12613 2.09523 2.07763 2.11032 2.11689 2.07202 2.09419 1.96589 2.20865 2.10864 2.10514 2.09426 2.08378 1.87818 1.90428 1.90676 1.90070 1.89778 1.97378 2.06825 2.11598 2.09896 1.93580 1.93555 1.84161 1.91574 1.91680 1.91717 2.73673 0.74450 -1.46358 -0.24405 2.90390 1.01517 3.04353 -1.01555 3.01038 -0.18355 0.28812 2.34783 -1.76947 -3.00118 0.17439 -0.28525 -2.34727 1.77814 3.12339 -0.02174 3.13799 -0.00787 1.06988 -1.06352 -3.13857 0.81791 2.94233 -1.26529 3.02374 -1.13503 0.94053 -1.24927 0.87515 2.95071 -0.30670 2.87255 -2.45687 0.72238 1.75208 -1.35186 1.64756 -1.42416 -2.46904 0.74243 -0.37570 2.83577 -1.04351 -3.01882 1.08041 3.10908 1.13377 -1.05018 1.07087 -0.90445 -3.08840 -3.11048 -1.01733 1.06457 -1.10557 0.98759 3.06949 1.02970 3.12286 -1.07843 0.01680 -3.13165 3.12135 -0.02710 3.11871 -0.04441 0.01409 3.13416 -3.12758 0.00708 0.02031 -3.12821 0.04877 -3.08921 3.12378 -0.01421 3.08254 -0.07303 0.00978 3.13740 3.08824 0.00438 -0.03159 -3.11546 -3.10518 -0.00107 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0.00001 -0.00010 0.00009 0.00005 0.00002 0.00004 -0.00008 -0.00004 0.00002 -0.00008 -0.00008 -0.00009 0.00001 0.00006 0.00026 0.00022 0.00034 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00029 -0.00023 -0.00109 -0.00113 0.00075 0.00081 0.00075 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00009 -0.00010 -0.00010 -0.00006 -0.00006 -0.00006 -0.00006 -0.00003 -0.00003 0.00011 0.00014 0.00015 0.00018 0.00020 0.00022 0.00012 0.00017 0.00005 0.00018 0.00022 0.00011 0.00014 0.00018 0.00007 0.00009 0.00013 0.00012 0.00003 0.00007 0.00006 0.00015 0.00018 0.00018 0.00006 0.00000 0.00006 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00006 0.00000 0.00004 -0.00002 -0.00003 -0.00005 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00006 -0.00003 0.00000 0.00003 0.00002 0.00001 0.00004 0.00003 0.00002 -0.00003 -0.00002 -0.00007 0.00000 0.00004 0.00000 0.00005 2.84710 2.66606 2.72151 1.87475 2.69522 2.80226 2.68253 2.81351 2.65474 1.87974 2.67222 2.76483 2.93705 2.89399 2.88949 2.09385 2.89286 2.08459 2.08750 2.90477 2.69004 2.69737 2.69232 2.66619 2.68473 2.08565 2.08854 2.08435 2.62928 2.06600 2.62874 2.06267 2.66796 2.68987 2.66191 2.06957 2.65715 2.67934 2.06891 2.07933 2.09329 2.06769 2.09152 2.09148 2.07833 2.04341 1.90120 1.82351 1.82349 1.88275 2.05210 1.92937 1.89870 1.88044 1.99639 1.89429 1.86016 1.95530 1.91833 1.92500 1.90762 1.87148 1.88423 1.83380 1.91206 1.87612 1.86002 1.95314 2.01992 2.10593 2.10293 2.07372 2.15095 1.99584 2.13638 2.08450 2.13963 2.05703 1.91984 1.91798 1.94440 1.90131 1.89965 1.87972 2.06854 2.09809 2.11635 2.03791 2.09878 2.14647 2.23636 1.92226 2.12338 2.22922 1.92731 2.12615 2.09522 2.07763 2.11033 2.11692 2.07203 2.09415 1.96591 2.20864 2.10862 2.10514 2.09422 2.08383 1.87821 1.90428 1.90675 1.90069 1.89778 1.97377 2.06826 2.11587 2.09905 1.93585 1.93557 1.84164 1.91565 1.91676 1.91719 2.73665 0.74442 -1.46367 -0.24404 2.90396 1.01542 3.04375 -1.01522 3.01040 -0.18354 0.28812 2.34784 -1.76948 -3.00121 0.17437 -0.28524 -2.34727 1.77816 3.12311 -0.02197 3.13690 -0.00900 1.07063 -1.06271 -3.13781 0.81792 2.94233 -1.26530 3.02376 -1.13502 0.94054 -1.24936 0.87506 2.95061 -0.30676 2.87249 -2.45693 0.72232 1.75205 -1.35188 1.64767 -1.42402 -2.46888 0.74261 -0.37551 2.83599 -1.04338 -3.01866 1.08047 3.10926 1.13399 -1.05008 1.07101 -0.90426 -3.08833 -3.11039 -1.01720 1.06469 -1.10554 0.98765 3.06954 1.02984 3.12304 -1.07826 0.01686 -3.13165 3.12141 -0.02710 3.11870 -0.04444 0.01408 3.13413 -3.12762 0.00705 0.02032 -3.12820 0.04884 -3.08921 3.12382 -0.01422 3.08251 -0.07308 0.00977 3.13737 3.08823 0.00439 -0.03159 -3.11543 -3.10519 -0.00109 0.04354 -3.13555 0.00550 -3.10445 3.09872 -0.01123 0.01076 -3.12680 -3.13434 0.01128 -0.00215 3.13883 -3.12957 0.01141 -3.14023 0.00231 -0.00327 3.13927 -0.00121 3.13944 3.14099 -0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.002611 0.000447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.872057e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 10 10 11 12 12 13 13 13 14 14 15 15 16 18 19 19 20 21 21 22 22 23 24 24 24 9 11 9 34 16 22 17 22 18 39 20 24 8 10 12 25 9 26 27 13 11 14 15 18 19 28 29 30 16 31 17 32 17 20 21 33 23 23 35 36 37 38 40 41 42 1.5065 1.4109 1.4402 0.9921 1.4262 1.4829 1.4195 1.4889 1.4048 0.9947 1.4141 1.4631 1.5542 1.5314 1.529 1.108 1.5308 1.1031 1.1047 1.5371 1.4235 1.4274 1.4247 1.4109 1.4207 1.1037 1.1052 1.103 1.3914 1.0933 1.3911 1.0915 1.4118 1.4234 1.4086 1.0952 1.4061 1.4179 1.0948 1.1003 1.1077 1.0942 1.1068 1.1068 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 9 9 16 17 18 20 8 8 8 10 10 12 7 7 7 9 9 26 1 1 1 2 2 8 7 7 11 1 1 10 7 7 18 9 9 9 28 28 29 10 10 16 11 11 17 3 3 14 4 4 15 5 5 12 12 12 21 6 6 18 19 19 23 3 3 3 4 4 36 20 20 21 6 6 6 40 40 41 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 11 34 22 22 39 24 10 12 25 12 25 25 9 26 27 26 27 27 2 8 13 8 13 13 11 14 14 10 15 15 18 19 19 28 29 30 29 30 30 16 31 31 17 32 32 14 17 17 15 16 16 12 20 20 21 33 33 18 23 23 23 35 35 4 36 37 36 37 37 21 38 38 40 41 42 41 42 42 117.0753 108.9289 104.4798 104.4784 107.8758 117.5726 110.542 108.7887 107.7432 114.3852 108.5309 106.583 112.0305 109.9153 110.2938 109.2971 107.2278 107.9577 105.0714 109.5548 107.4971 106.5694 111.905 115.7295 120.6625 120.489 118.8142 123.2396 114.3523 122.407 119.434 122.5898 117.8601 109.9995 109.8929 111.4072 108.9347 108.8424 107.6995 118.5183 120.212 121.2579 116.7633 120.2506 122.9849 128.132 110.1379 121.6621 127.726 110.4268 121.8184 120.0476 119.0396 120.9124 121.2889 118.7181 119.9881 112.6371 126.5461 120.8163 120.6158 119.9921 119.3921 107.6119 109.1073 109.2493 108.9019 108.7348 113.0895 118.502 121.2366 120.2614 110.9134 110.8987 105.5162 109.7638 109.8243 109.8458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 34 34 34 22 22 16 16 16 22 22 17 17 17 39 39 24 24 20 20 20 10 10 10 12 12 12 25 25 25 8 8 12 12 25 25 8 8 10 10 25 25 7 7 7 26 26 26 27 27 27 1 1 1 2 2 2 8 8 8 7 7 14 14 7 7 11 11 1 1 10 10 7 7 19 19 7 7 18 18 10 10 31 31 11 11 32 32 3 3 14 14 5 5 12 12 12 12 33 33 6 6 18 18 19 19 35 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 11 11 9 9 9 16 16 22 22 22 17 17 22 22 22 18 18 20 20 24 24 24 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 2 8 13 10 15 1 8 13 14 17 4 36 37 15 16 3 36 37 12 20 18 23 40 41 42 9 26 27 9 26 27 9 26 27 11 14 11 14 11 14 18 19 18 19 18 19 1 2 13 1 2 13 1 2 13 28 29 30 28 29 30 28 29 30 1 15 1 15 16 31 16 31 17 32 17 32 5 20 5 20 21 33 21 33 3 17 3 17 4 16 4 16 4 15 4 15 6 23 6 23 23 35 23 35 21 38 21 38 20 38 20 156.8028 42.6569 -83.8571 -13.983 166.3811 58.1647 174.3816 -58.1868 172.4819 -10.5164 16.5082 134.5209 -101.3829 -171.9552 9.992 -16.3436 -134.4889 101.8798 178.9573 -1.2455 179.7937 -0.4511 61.2999 -60.9352 -179.8266 46.8628 168.5831 -72.496 173.2475 -65.0322 53.8887 -71.5777 50.1426 169.0634 -17.5727 164.5851 -140.7685 41.3893 100.3866 -77.4556 94.3981 -81.5982 -141.4653 42.5383 -21.5262 162.4774 -59.7885 -172.9657 61.9031 178.1374 64.9602 -60.1711 61.3563 -51.8209 -176.9522 -178.2176 -58.2885 60.9954 -63.3444 56.5847 175.8686 58.9974 178.9265 -61.7896 0.9623 -179.4306 178.8402 -1.5527 178.6889 -2.5443 0.8073 179.5741 -179.197 0.4058 1.1637 -179.2335 2.7946 -176.9988 178.9794 -0.814 176.6164 -4.1843 0.5603 179.7597 176.9432 0.2508 -1.8102 -178.5025 -177.9139 -0.0614 2.4951 -179.6524 0.3144 -177.8731 177.5437 -0.6438 0.6201 -179.151 -179.5845 0.6444 -0.1241 179.8411 -179.3134 0.6518 -179.9229 0.1339 -0.1859 179.8709 -0.0694 179.8744 179.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1889999999998 AuxInfo=1/0/N:13,24,21,19,23,14,15,8,22,12,10,7,20,11,16,17,18,9,5,2,6,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:42OOOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s2s8;s7;s1s10;s7;s9;s10;s11;s3s14;s4s15s16;s5s12;s12;s6s18;s19;s3s4;s20s21;s6;s7;s8;s8;s13;s13;s13;s14;s15;s19;s2;s21;s22;s22;s23;s5;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329542 0.000000 5.470481 7.636661 0.000000 4.777179 7.105007 2.409137 0.000000 5.725713 6.106060 6.182775 7.636547 0.000000 7.859195 8.137784 7.515887 9.316009 2.766326 0.000000 2.952848 3.752923 4.978950 5.645414 2.860852 4.928529 0.000000 2.441611 2.364688 6.181637 6.377662 3.913413 5.850478 1.534734 0.000000 1.433523 1.435596 6.335424 6.017959 5.039022 7.253927 2.542153 1.530505 0.000000 2.458357 4.159241 3.687698 4.128347 3.947012 5.928835 1.517824 2.505414 2.827498 0.000000 1.371624 3.575955 4.106750 3.674181 5.226899 7.283342 2.545485 2.794032 2.388713 1.414179 0.000000 4.268842 4.852586 5.325005 6.413821 2.391519 3.660883 1.522699 2.500268 3.866520 2.563098 3.765452 0.000000 2.433248 2.398483 6.657541 6.412473 5.014903 7.558746 3.118156 2.561201 1.532520 3.421881 3.115485 4.556320 0.000000 3.715054 5.563628 2.441153 3.572857 4.108693 5.812855 2.540291 3.823234 4.219400 1.407885 2.431861 3.039899 4.635152 0.000000 2.339368 4.666237 3.569450 2.439916 6.354088 8.324718 3.839341 4.184253 3.632025 2.451138 1.401150 4.923223 4.202538 2.821369 0.000000 4.122951 6.275754 1.361006 2.271425 5.446281 7.062334 3.795116 4.889279 4.982348 2.396731 2.754248 4.364365 5.379035 1.380272 2.401096 0.000000 3.598991 5.909617 2.271329 1.360596 6.411778 8.194466 4.294300 5.031201 4.753036 2.776521 2.381140 5.132012 5.206355 2.405140 1.377785 1.372847 0.000000 5.469199 5.899540 5.918142 7.350747 1.363766 2.395282 2.533263 3.558357 4.910933 3.622175 4.934074 1.392424 5.295415 3.800140 6.059277 5.154996 6.116472 0.000000 4.593243 5.179696 5.556559 6.523625 3.662775 4.152085 2.513173 3.057630 4.411072 3.139860 4.116203 1.392549 5.433439 3.541830 5.128575 4.657073 5.325066 2.416026 0.000000 6.674626 7.029902 6.651723 8.271587 2.386717 1.362473 3.813511 4.712790 6.153159 4.795876 6.110491 2.411760 6.646112 4.793184 7.164359 6.064777 7.110896 1.394929 2.789664 0.000000 5.978094 6.437684 6.332522 7.546389 4.153660 3.654993 3.800311 4.347148 5.762116 4.443070 5.471575 2.411991 6.756617 4.591386 6.396748 5.647961 6.443108 2.789900 1.394966 2.415953 0.000000 5.754634 8.051496 1.442159 1.442183 7.480421 8.914165 5.949236 6.953330 6.845197 4.505083 4.486894 6.472601 7.180402 3.521039 3.518694 2.163261 2.162952 7.210038 6.605195 7.991199 7.450392 0.000000 6.889428 7.262190 6.839985 8.359336 3.659606 2.380526 4.307638 5.032750 6.511844 5.129488 6.335273 2.785034 7.278468 5.127922 7.309671 6.280585 7.253809 2.416129 2.416051 1.394839 1.394904 8.100817 0.000000 9.052518 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2.587755 3.300636 4.643943 3.079378 4.164438 1.420718 5.617639 3.276326 5.146860 4.412960 5.212698 2.425370 0.000000 6.724272 6.870581 7.144664 8.665120 2.437401 1.414083 3.858139 4.587696 6.055965 4.971200 6.256402 2.465782 6.572029 5.095587 7.411490 6.416980 7.441107 1.423420 2.806315 0.000000 6.169644 6.669786 6.164827 7.515492 4.216485 3.772031 3.880788 4.524686 5.951447 4.452259 5.562833 2.466042 6.910239 4.444065 6.483213 5.515311 6.427273 2.811975 1.408619 2.426954 0.000000 5.937778 8.240214 1.482902 1.488858 8.236068 9.654707 6.120351 7.148828 7.089788 4.665460 4.635309 6.648128 7.391243 3.664716 3.662627 2.300167 2.299673 7.716778 6.522660 8.540986 7.473928 0.000000 7.035964 7.306777 7.054528 8.592225 3.730543 2.518862 4.395995 5.073313 6.574101 5.257855 6.488687 2.868574 7.336581 5.249525 7.519713 6.441924 7.462343 2.460451 2.455375 1.406082 1.417870 8.445940 0.000000 9.130042 9.050030 9.234735 10.969725 4.112340 1.463119 6.245969 6.882418 8.334867 7.390621 8.697418 4.919482 8.710136 7.399423 9.846233 8.681746 9.800902 3.712286 5.150260 2.460830 4.347940 10.687212 2.933391 0.000000 3.500326 4.172488 5.428143 6.180511 2.355573 4.767494 1.108027 2.166304 2.874454 2.156761 3.142712 2.129017 2.882036 2.975893 4.408673 4.229654 4.804988 2.579596 3.435057 3.995688 4.586521 6.451140 4.825534 6.199519 0.000000 3.436875 2.662880 7.229798 7.557284 3.171935 5.120877 2.190977 1.103113 2.162500 3.483632 3.900353 2.787785 2.852117 4.724956 5.319600 5.900647 6.142747 3.199513 3.739736 4.352361 4.753580 8.144373 5.024105 6.434553 2.434867 0.000000 2.696823 2.522950 6.444016 6.555698 4.272752 5.839619 2.196991 1.104669 2.136686 2.891440 3.068138 2.702777 3.510830 4.134427 4.357371 5.117897 5.204886 3.730029 3.006826 4.722681 4.163582 7.264499 4.914566 7.028804 3.083825 1.785654 0.000000 3.424091 2.762162 7.732014 7.648571 4.455317 6.967610 3.516950 2.855910 2.177467 4.239668 4.163221 4.764217 1.103676 5.481060 5.352699 6.381819 6.329185 5.097770 5.926471 6.443925 7.106425 8.354586 7.344207 8.393009 3.089442 2.666807 3.825004 0.000000 2.678331 2.709431 7.318041 6.717872 5.839808 8.377939 4.132274 3.534503 2.177254 4.217419 3.583630 5.606442 1.105216 5.432697 4.419962 5.972391 5.548727 6.275264 6.571985 7.668078 7.900191 7.632351 8.397327 9.815105 3.920892 3.841953 4.306947 1.797562 0.000000 2.722699 3.422411 6.118063 6.056296 4.405490 6.993865 2.848632 2.898247 2.194784 3.022515 2.948982 4.310990 1.102998 4.078080 3.978914 4.820615 4.781801 4.887279 5.427444 6.310224 6.726293 6.679423 7.118424 8.448976 2.360600 3.261047 3.887735 1.794723 1.783073 0.000000 4.675565 6.285928 2.845670 4.494091 4.188285 5.456253 2.780369 4.256363 4.977196 2.191620 3.449603 2.757370 5.348630 1.093283 3.968724 2.170203 3.442573 3.573556 3.005721 4.393436 3.941931 4.209938 4.563606 6.562669 3.043086 4.946458 4.551841 5.922358 6.148119 4.627455 0.000000 2.579207 4.773085 4.512332 2.861750 7.543191 9.552175 4.756005 4.841313 4.062516 3.477550 2.188160 5.921653 4.585271 3.966929 1.091516 3.453286 2.186272 7.204672 6.058592 8.372426 7.397371 4.230058 8.470477 10.821155 5.258599 5.888770 4.885242 5.677312 4.461293 4.440597 5.060078 0.000000 4.300098 5.247498 4.811556 5.650403 4.603718 5.306579 2.791023 3.354821 4.472486 2.794585 3.622131 2.170964 5.598906 3.004952 4.433958 3.902293 4.517287 3.415695 1.095168 3.901443 2.173872 5.904878 3.446105 6.227336 3.802616 4.048086 2.862286 6.080128 6.437244 5.451595 3.042243 5.287327 0.000000 2.489050 0.992070 8.074616 7.274025 6.534804 8.688105 4.524764 3.256971 1.996339 4.713417 3.887274 5.736439 2.637813 6.106866 4.766772 6.662899 6.101474 6.591401 6.325885 7.806479 7.570235 8.391934 8.250287 10.002468 4.841556 3.588792 3.425852 3.044937 2.453328 3.630562 6.874400 4.616036 6.018407 0.000000 6.740870 7.304519 6.409565 7.713609 5.311289 4.680937 4.759257 5.314316 6.677144 5.118737 6.107349 3.454252 7.752239 5.009599 6.877774 5.894022 6.751430 3.906772 2.173625 3.419191 1.094819 7.656922 2.175472 5.023357 5.556789 5.625066 4.784217 8.015988 8.692876 7.600531 4.568075 7.745031 2.503307 8.178029 0.000000 6.758479 9.042700 2.116119 2.118689 9.050139 10.270928 6.942025 7.947984 7.955926 5.502290 5.474375 7.327158 8.371956 4.463244 4.459007 3.136885 3.133520 8.414236 7.015555 9.119423 7.842813 1.100334 8.874375 11.210173 7.360311 8.960953 7.949251 9.340651 8.618205 7.704079 4.917334 4.938772 6.335941 9.205709 7.880191 0.000000 6.390827 8.697631 2.123476 2.122073 8.533160 10.075581 6.576246 7.651632 7.489646 5.162433 5.127996 7.204828 7.571411 4.175262 4.167937 2.903694 2.901922 8.173925 7.254344 9.058425 8.232398 1.107726 9.098013 11.146984 6.735901 8.603013 7.902945 8.519243 7.746264 6.768607 4.666704 4.674181 6.731869 8.791579 8.505863 1.842226 0.000000 8.099095 8.308299 7.863153 9.492044 4.619147 2.822665 5.490070 6.123892 7.635550 6.322837 7.547395 3.962715 8.410711 6.233191 8.537928 7.367230 8.422435 3.458543 3.445604 2.184016 2.184308 9.269730 1.094172 2.653257 5.898463 6.022270 5.908349 8.380533 9.475241 8.201702 5.493317 9.487598 4.347864 9.263920 2.506607 9.619745 9.939623 0.000000 6.643819 6.567684 7.747846 9.111077 0.994705 2.074645 3.852396 4.510269 5.672698 5.172949 6.366460 3.246465 5.626201 5.518090 7.625749 6.883187 7.808864 1.954685 4.380048 2.419600 4.606879 9.048492 3.821877 3.467799 3.332277 3.975620 5.140857 5.219881 6.704360 5.293612 4.936413 8.532145 5.354638 7.405442 5.682538 9.839265 9.320935 4.533387 0.000000 9.285234 9.030519 9.730164 11.351247 4.639534 2.126438 6.534599 6.972548 8.465885 7.716346 8.950561 5.161399 8.988540 7.834727 10.126545 9.117589 10.163413 4.084764 5.213265 2.776547 4.278854 11.161283 2.915664 1.106775 6.628955 6.488652 6.972601 8.657868 10.086357 8.848479 7.075806 11.057951 6.249653 10.008446 4.824298 11.645892 11.703077 2.442012 4.091079 0.000000 9.459165 9.621523 8.908305 10.796024 4.641268 2.126239 6.546500 7.357957 8.813863 7.517687 8.874755 5.153607 9.220573 7.320522 9.916281 8.516930 9.719654 4.080817 5.208742 2.773711 4.277535 10.383387 2.916027 1.106753 6.547017 7.053044 7.466177 9.010737 10.321733 8.866641 6.396311 10.931301 6.241779 10.563665 4.824755 10.829707 10.849112 2.446612 4.088965 1.810595 0.000000 9.834883 9.654606 10.026670 11.783081 4.496506 2.052130 6.938598 7.550389 8.945546 8.141896 9.447373 5.726994 9.173927 8.174400 10.626645 9.473129 10.599586 4.412291 6.119792 3.341862 5.409791 11.477784 4.004652 1.099813 6.746012 7.001679 7.798741 8.755201 10.270525 8.901416 7.327183 11.598767 7.209536 10.590226 6.117712 12.044873 11.865411 3.748023 3.672531 1.805593 1.805813 0.000000 0.3237244 0.1517918 0.1148415 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= 267 267 268 268 268 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 13828 LenP2D= 43581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.92D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 265 266 266 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1146.17143816337 -1146.26220136699 -0.090763203615 -1146.50180729834 -0.239605931347 -1146.52363764749 -0.021830349155 -1146.54987643826 -0.026238790769 -1146.55239395697 -0.002517518708 -1146.55248832600 -0.000094369035 -1146.55251215771 -0.000023831707 -1146.55251595772 -0.000003800007 -1146.55258990314 -0.000073945419 -1146.55259056402 -0.000000660887 -1146.55259050799 0.000000056035 -1146.55259062738 -0.000000119393 -1146.55259063085 -0.000000003473 -1146.55259063110 -0.000000000245 -1146.55259063116 -0.000000000058 -1146.55259063115 0.000000000011 -1146.55259063 17 1.143095765683e+03 -6.870429065615e+03 2.486185358036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37195877e+00 -5.58445794e-01 5.91307762e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018222054 0.015575138 -0.013121689 0.008252093 -0.004619403 -0.015355176 -0.000104127 -0.026389127 0.005209562 -0.020594564 -0.010967907 -0.003459863 -0.013215607 0.009767411 0.024907175 0.005227157 0.004762781 0.041958848 0.000014684 0.005004457 0.006022614 0.001686438 0.001352881 -0.006496762 0.028524505 0.021068922 0.015591760 0.004970096 0.003194636 -0.002240890 0.003117765 -0.018921807 0.002088878 -0.024010633 0.007191269 0.009348380 -0.003340387 -0.003221680 0.005616317 0.004373392 0.000028488 0.000252986 -0.011660591 0.003812089 -0.003022353 0.042329404 0.028314996 0.006317311 0.002391986 0.047982810 -0.009071699 0.000747547 -0.001598787 -0.009888393 0.002654402 -0.003651602 -0.013931371 0.004910677 -0.008061962 -0.037298016 -0.005160529 0.000803592 -0.008736022 -0.033792966 -0.064662437 0.003007516 -0.002954535 -0.001433439 -0.017583174 0.019740223 -0.007333489 0.008834525 0.007346564 -0.000102515 0.006381706 -0.000277407 0.002817286 0.003911658 -0.002221514 -0.001231166 -0.004505781 0.006004551 0.001477555 0.000330815 -0.007582459 0.002068321 -0.000577955 0.000948886 -0.005447530 0.002949194 0.006126582 -0.001152489 0.000371650 -0.003199746 0.004066033 -0.001334151 -0.006587107 0.002089819 -0.000308788 -0.013845984 0.011303183 0.003731438 0.001012048 -0.001430877 -0.005810128 0.000230035 -0.003666515 -0.006538769 -0.003286055 -0.001244696 0.006561607 0.006302088 -0.002244721 0.003204344 0.013814608 -0.004170922 0.011946614 0.000684293 0.002302300 -0.008494484 -0.002102800 -0.004178514 -0.007364965 0.000749043 0.000747618 0.006595532 0.064662437 0.013394057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1146.59044948384 -1146.59045797247 -0.000008488626 -1146.59045792507 0.000000047399 -1146.59045803380 -0.000000108727 -1146.59045804259 -0.000000008791 -1146.59045804541 -0.000000002827 -1146.59045804553 -0.000000000117 -1146.59045804550 0.000000000032 -1146.59045805 8 1.141264974456e+03 -6.797962497526e+03 2.451288582238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -18.809851 -18.803912 -18.801122 -18.788873 -18.778577 -18.768501 -10.011571 -10.010716 -9.968092 -9.964367 -9.963716 -9.963439 -9.960077 -9.956982 -9.915839 -9.914216 -9.911806 -9.911421 -9.906453 -9.905321 -9.903713 -9.899087 -9.896465 -9.892946 -1.019672 -0.989228 -0.977538 -0.960048 -0.935678 -0.924178 -0.786896 -0.776765 -0.742126 -0.701025 -0.689044 -0.680926 -0.676112 -0.650226 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22.464102 22.493172 22.500521 22.538110 22.557670 22.580908 22.609220 22.620019 22.650659 22.672188 22.688490 22.707124 22.720985 22.747224 22.792360 22.798618 41.526035 41.531091 41.543989 41.546797 41.558272 41.602849 29.117044 29.116455 29.116505 29.116935 29.115471 29.116890 15.962423 15.959617 15.954941 15.958505 15.953973 15.953833 15.955826 15.953478 15.956407 15.953960 15.954429 15.954632 15.953698 15.953597 15.955676 15.954401 15.954916 15.955075 2.303624 2.463998 2.388299 2.658847 2.813783 2.655054 1.571704 1.609023 1.528714 1.734283 1.723192 1.718919 1.747121 1.537750 1.674408 1.670293 1.729108 1.734841 1.627841 1.684762 1.645940 1.858779 1.585458 1.684252 1.535302 1.466820 1.324769 1.368699 1.471332 1.527890 1.184009 1.573614 1.457438 1.504150 1.488538 1.275322 1.413367 1.426431 1.257385 1.313970 1.408344 1.180446 1.632965 1.402843 1.631484 1.543897 2.163718 1.797583 1.800669 1.861369 2.085339 1.881339 2.199567 1.860778 1.781257 1.473619 1.958838 2.349609 1.782199 1.600418 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2.516459 2.397603 2.441223 2.719247 2.665759 2.528726 2.535547 2.750670 2.701602 2.719628 3.159414 2.684128 2.762553 2.969836 2.796501 2.834879 2.871714 2.857734 2.791170 3.011677 2.818223 2.855319 2.894978 2.829551 2.539379 2.854354 2.675648 2.818230 2.771153 2.797447 2.722561 2.745896 2.648916 2.764171 2.827084 2.936460 2.885507 2.956131 2.998229 2.789242 2.926837 2.846821 2.823111 3.030440 2.851830 2.857319 3.201476 2.887593 2.966224 2.898457 3.255444 5.281245 5.158552 5.154226 5.449448 5.396079 5.404716 57.406966 57.405384 57.393240 57.411502 57.390410 57.410873 57.407639 57.403371 57.411305 57.387269 57.397334 57.395995 57.402826 57.400076 57.402112 57.395756 57.385534 57.383711 105.845233 105.845118 105.845683 105.841038 105.838301 105.841391 1.141264974456D+03 PT14661.100S 2017-07-20T17:31:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.219079 -0.403510 -0.222365 -0.217563 -0.422685 -0.287925 -0.361334 -0.536686 0.183307 0.369027 0.172111 0.473271 -0.764968 -0.539368 -0.531779 0.164582 0.182975 -0.080052 -0.391718 0.208535 -0.291706 -0.260140 -0.389719 -0.555173 0.295879 0.251361 0.268316 0.244860 0.224091 0.252382 0.271272 0.275471 0.254315 0.349330 0.227090 0.233734 0.233118 0.251003 0.380503 0.229922 0.230141 0.249174 0.00000 -18.76850 -10.01157 -10.01072 -9.96809 -9.96437 -9.96372 -9.96344 -9.96008 -9.95698 -9.91584 -9.91422 -9.91181 -9.91142 -9.90645 -9.90532 -9.90371 -9.89909 -9.89647 -9.89295 -1.01967 -0.98923 -0.97754 -0.96005 -0.93568 -0.92418 -0.78690 -0.77676 -0.74213 -0.70103 -0.68904 -0.68093 -0.67611 -0.65023 -0.63979 -0.61703 -0.58877 -0.56929 -0.56124 -0.55372 -0.53562 -0.50903 -0.49893 -0.48873 -0.46882 -0.45896 -0.45553 -0.45055 -0.43811 -0.43240 -0.42561 -0.41043 -0.40821 -0.40736 -0.39625 -0.39467 -0.38835 -0.38171 -0.37010 -0.36760 -0.36147 -0.35071 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0.69387 0.69826 0.72477 0.73273 0.73877 0.75352 0.76157 0.77327 0.78409 0.79277 0.80757 0.81423 0.82510 0.83777 0.84527 0.85689 0.86080 0.87403 0.88602 0.90517 0.92362 0.92754 0.94859 0.95161 0.95948 0.97270 0.98014 0.99080 1.00017 1.01687 1.02321 1.03522 1.04509 1.04700 1.06923 1.07358 1.08254 1.09394 1.09676 1.10585 1.11863 1.13586 1.16098 1.17916 1.18327 1.19550 1.19996 1.20147 1.23437 1.23839 1.26114 1.30299 1.32358 1.35685 1.36965 1.43062 1.48106 1.55794 1.71797 1.73877 1.76578 1.78046 1.79011 1.85554 22.27796 22.37301 22.46410 22.49317 22.50052 22.53811 22.55767 22.58091 22.60922 22.62002 22.65066 22.67219 22.68849 22.70712 22.72099 22.74722 22.79236 22.79862 41.52603 41.53109 41.54399 41.54680 41.55827 41.60285 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 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13237 0.85929 0.94488 0.91474 1.15133 0.99629 1.27416 0.34640 0.20402 0.45032 1.13234 0.85941 0.94731 0.91021 1.12908 1.05026 1.26708 0.35025 0.29454 0.47436 1.13242 0.85925 0.95337 0.91324 1.00885 1.05734 1.33768 0.22146 0.30930 0.47602 1.13242 0.85924 0.95424 0.91167 1.14260 0.96167 1.29886 0.37400 0.17891 0.45220 1.13229 0.85947 0.94559 0.90146 1.13709 1.26461 1.05713 0.33996 0.49388 0.31301 1.13228 0.85947 0.93578 0.90552 0.98189 1.28040 1.17789 0.18897 0.46354 0.41052 1.17423 0.81394 0.71434 0.67988 0.85733 0.86013 0.93597 0.01974 0.05452 0.18790 1.17425 0.81410 0.72296 0.65623 0.88461 0.86625 0.93090 0.14167 0.10043 0.22048 1.17465 0.81384 0.76446 0.44866 0.81340 0.74036 0.86318 0.12420 -0.00501 0.05655 1.17429 0.81392 0.73895 0.43290 0.88434 0.89881 0.82527 -0.10642 -0.19184 0.21925 1.17441 0.81387 0.76286 0.38656 0.94596 0.75818 0.83595 -0.03447 0.00131 0.19369 1.17435 0.81386 0.74840 0.41459 0.88287 0.82282 0.89322 -0.14853 0.15562 -0.14901 1.17422 0.81429 0.72729 0.68073 0.92982 0.93404 0.86230 0.21392 0.24819 0.13206 1.17428 0.81402 0.74200 0.57745 0.92474 0.91742 0.80306 0.13759 0.17045 0.24012 1.17425 0.81412 0.73970 0.56723 0.92418 0.90321 0.83220 0.18771 0.12258 0.25517 1.17434 0.81393 0.76432 0.34056 0.96051 0.73816 0.87530 -0.03355 0.00257 0.20109 1.17437 0.81393 0.76954 0.33037 0.79527 0.92103 0.84827 0.02151 -0.08060 0.20009 1.17436 0.81379 0.76182 0.39609 0.95239 0.83138 0.77343 0.11905 0.17486 0.07801 1.17435 0.81401 0.74901 0.54318 0.93119 0.80239 0.88851 0.16007 0.20054 0.10235 1.17437 0.81390 0.76468 0.33037 0.79661 0.87863 0.87931 -0.02042 0.17271 -0.01292 1.17437 0.81414 0.74903 0.54266 0.89547 0.80925 0.91033 -0.02195 0.22006 0.15737 1.17462 0.81399 0.77633 0.61757 0.70516 0.79518 0.99266 0.05725 0.07360 0.20052 1.17431 0.81410 0.74449 0.55014 0.92956 0.82809 0.88044 0.11749 0.24902 0.08034 1.17436 0.81431 0.74902 0.68537 0.74452 0.92920 0.95771 0.09340 0.17012 0.20388 0.51073 0.20160 0.51128 0.23791 0.50953 0.22761 0.50722 0.25589 0.50834 0.27061 0.50981 0.24570 0.51024 0.21382 0.50744 0.22086 0.51413 0.22566 0.48368 0.16438 0.51580 0.25970 0.51515 0.24622 0.51445 0.25847 0.51474 0.24323 0.47009 0.14447 0.51132 0.26120 0.51130 0.26119 0.51284 0.24425 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.273812 -0.414839 -0.268925 -0.265810 -0.444480 -0.336254 -0.297979 -0.511877 0.205703 0.310509 0.161686 0.391813 -0.716853 -0.501128 -0.520347 0.162766 0.206200 -0.075191 -0.365620 0.222767 -0.250723 -0.206888 -0.367977 -0.521881 0.287667 0.250804 0.262864 0.236892 0.221047 0.244489 0.275947 0.271707 0.260203 0.351937 0.224494 0.238626 0.227078 0.242036 0.385446 0.227475 0.227513 0.242913 0.00000 1.39872870e+00 -5.10000755e-01 5.73351073e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5552 -1.2963 1.4573 4.0551 -106.1385 -134.6882 -138.0099 -6.2324 -4.0639 7.1593 20.1404 -8.4093 -11.7311 -6.2324 -4.0639 7.1593 207.8793 -16.2716 6.0448 -66.4169 -67.2136 24.4970 9.7392 -11.4589 24.0150 5.0900 -6384.9804 -3163.0797 -811.3123 -296.0568 -43.3559 -111.6193 -102.9470 -48.9329 -167.5559 -1505.0484 -1391.3770 -690.3258 -59.8834 -37.9496 -45.8319 0 -1146.590458 5.415E-9 1.541E-5 14.9738829,-6.2521314,-8.7217515,-4.6336433,-3.0214412,5.3227381 C01 [X(C18H18O6)] 1.3987287 -0.5100008 0.5733511 @ -0.000015935 -0.000055467 -0.000024823 0.000002158 -0.000020834 0.000001318 -0.000014329 -0.000021972 -0.000003122 -0.000022959 -0.000019180 -0.000009020 -0.000016596 0.000017681 0.000020305 0.000025486 -0.000007331 -0.000024792 -0.000022080 0.000009157 0.000018069 0.000003743 0.000007137 -0.000023488 0.000034446 0.000040181 0.000014228 -0.000006367 -0.000005208 -0.000009000 0.000001578 0.000044472 0.000000943 -0.000004681 -0.000012441 -0.000008700 -0.000013263 0.000006763 0.000002087 -0.000006073 -0.000007558 0.000000537 -0.000008773 -0.000015941 -0.000004958 0.000026492 0.000007461 0.000005562 0.000015047 0.000038744 -0.000002909 0.000000832 -0.000013402 -0.000019057 0.000013252 0.000004078 0.000013965 0.000015519 0.000002137 0.000034654 0.000019328 -0.000001303 0.000014063 0.000006512 0.000012248 -0.000000689 -0.000032340 -0.000008820 -0.000035693 -0.000034013 0.000018734 0.000053729 0.000006811 0.000004429 -0.000009448 0.000003251 -0.000004351 0.000002281 0.000000986 0.000000333 0.000006416 -0.000001372 -0.000000623 -0.000005812 0.000002152 -0.000001544 -0.000010448 -0.000000275 0.000003288 -0.000007419 -0.000002491 0.000002831 -0.000001560 0.000000383 -0.000002283 -0.000006757 0.000003290 -0.000004379 -0.000000044 -0.000003261 0.000002569 -0.000006338 -0.000001390 -0.000001842 0.000004858 -0.000000399 -0.000000234 -0.000002576 -0.000000632 0.000002270 -0.000007143 0.000009499 0.000002288 0.000020402 0.000006839 -0.000005891 0.000005796 0.000007657 -0.000006674 0.000001095 0.000003458 -0.000006117 0.000000046 -0.000001492 -0.000003407 0.000003442 312.1889999999998 AuxInfo=1/0/N:13,24,21,19,23,14,15,8,22,12,10,7,20,11,16,17,18,9,5,2,6,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:42OOOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s2s8;s7;s1s10;s7;s9;s10;s11;s3s14;s4s15s16;s5s12;s12;s6s18;s19;s3s4;s20s21;s6;s7;s8;s8;s13;s13;s13;s14;s15;s19;s2;s21;s22;s22;s23;s5;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000146661 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1889999999998 0 1 AuxInfo=1/0/N:13,24,21,19,23,14,15,8,22,12,10,7,20,11,16,17,18,9,5,2,6,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:42OOOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s2s8;s7;s1s10;s7;s9;s10;s11;s3s14;s4s15s16;s5s12;s12;s6s18;s19;s3s4;s20s21;s6;s7;s8;s8;s13;s13;s13;s14;s15;s19;s2;s21;s22;s22;s23;s5;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8409.inp" -scrdir="/scratch/" chk=000146661-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146661 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000056 0.062297 0.021415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.192480e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2058.8184646562 276 648 276 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1889999999998 AuxInfo=1/0/N:13,24,21,19,23,14,15,8,22,12,10,7,20,11,16,17,18,9,5,2,6,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:42OOOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s2s8;s7;s1s10;s7;s9;s10;s11;s3s14;s4s15s16;s5s12;s12;s6s18;s19;s3s4;s20s21;s6;s7;s8;s8;s13;s13;s13;s14;s15;s19;s2;s21;s22;s22;s23;s5;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339277 0.000000 5.590952 7.759184 0.000000 4.902763 7.230290 2.398277 0.000000 5.659425 5.708454 6.983285 8.212321 0.000000 7.800032 7.759261 8.238390 9.848490 2.650759 0.000000 2.981099 3.781795 5.099382 5.748813 2.868688 4.893448 0.000000 2.481325 2.382246 6.304854 6.500944 3.589020 5.565584 1.554198 0.000000 1.506543 1.440204 6.523677 6.216634 4.738311 6.972526 2.558097 1.530831 0.000000 2.493726 4.194011 3.790094 4.218453 4.207378 6.104227 1.531439 2.535982 2.897204 0.000000 1.410872 3.618044 4.188758 3.761700 5.375827 7.397734 2.568109 2.841667 2.489006 1.423503 0.000000 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10.383387 2.916027 1.106753 6.547016 7.053044 7.466176 9.010737 10.321732 8.866641 6.396310 10.931300 6.241778 10.563664 4.824755 10.829706 10.849112 2.446611 4.088964 1.810595 0.000000 9.834884 9.654605 10.026670 11.783082 4.496507 2.052130 6.938599 7.550390 8.945547 8.141896 9.447374 5.726994 9.173928 8.174400 10.626646 9.473129 10.599586 4.412291 6.119793 3.341863 5.409792 11.477785 4.004653 1.099813 6.746011 7.001680 7.798742 8.755202 10.270525 8.901417 7.327183 11.598767 7.209536 10.590226 6.117713 12.044873 11.865411 3.748024 3.672531 1.805593 1.805813 0.000000 C18H18O6 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 0 312.1889999999998 AuxInfo=1/0/N:13,24,21,19,23,14,15,8,22,12,10,7,20,11,16,17,18,9,5,2,6,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3/rA:42OOOOOOCCCC3C3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s2s8;s7;s1s10;s7;s9;s10;s11;s3s14;s4s15s16;s5s12;s12;s6s18;s19;s3s4;s20s21;s6;s7;s8;s8;s13;s13;s13;s14;s15;s19;s2;s21;s22;s22;s23;s5;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3237244 0.1517918 0.1148415 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= 16290 NPrTT= 83994 LenC2= 13828 LenP2D= 43581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.92D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 263 265 265 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1146.23758619108 -1146.30727509051 -0.069688899435 -1146.53956500960 -0.232289919087 -1146.56525559434 -0.025690584737 -1146.58733884508 -0.022083250738 -1146.59033048410 -0.002991639021 -1146.59043697414 -0.000106490038 -1146.59045643092 -0.000019456784 -1146.59046094105 -0.000004510135 -1146.59043587929 0.000025061766 -1146.59043649529 -0.000000616003 -1146.59043637879 0.000000116503 -1146.59043661299 -0.000000234204 -1146.59043662254 -0.000000009550 -1146.59043662321 -0.000000000673 -1146.59043662328 -0.000000000063 -1146.59043662325 0.000000000027 -1146.59043662 17 1.141265246126e+03 -6.797962814374e+03 2.451288666969e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271975. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 4.71D+02 9.45D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.53D+02 2.51D+00. 126 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 9.02D-01 7.04D-02. 126 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.01D-03 3.99D-03. 96 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.44D-07 2.49D-05. 14 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 7.36D-12 2.27D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 2.34D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 617 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.781 -4.664 222.781 10.738 -8.179 152.348 465.494 -2.279 405.896 47.422 -22.166 298.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4802.800S 2017-07-20T17:51:29.000+02:00 -18.80985 -18.80391 -18.80113 -18.78887 -18.77859 -18.76849 -10.01156 -10.01072 -9.96809 -9.96436 -9.96371 -9.96344 -9.96008 -9.95699 -9.91583 -9.91421 -9.91180 -9.91142 -9.90645 -9.90533 -9.90371 -9.89907 -9.89645 -9.89295 -1.01967 -0.98923 -0.97754 -0.96004 -0.93568 -0.92418 -0.78690 -0.77677 -0.74212 -0.70102 -0.68904 -0.68092 -0.67611 -0.65023 -0.63979 -0.61703 -0.58877 -0.56929 -0.56124 -0.55372 -0.53562 -0.50903 -0.49893 -0.48873 -0.46881 -0.45896 -0.45553 -0.45054 -0.43810 -0.43240 -0.42561 -0.41044 -0.40821 -0.40736 -0.39625 -0.39467 -0.38835 -0.38171 -0.37011 -0.36760 -0.36147 -0.35072 -0.34181 -0.33959 -0.32910 -0.32295 -0.31773 -0.31553 -0.31238 -0.30946 -0.30061 -0.29910 -0.29824 -0.29712 -0.28461 -0.27900 -0.26784 -0.23967 -0.23587 -0.21033 -0.20339 -0.18645 -0.16643 -0.03733 -0.03139 -0.02284 -0.01292 0.01365 0.03322 0.04883 0.05873 0.06811 0.07721 0.08017 0.08523 0.09629 0.09996 0.10462 0.10777 0.11059 0.11614 0.12487 0.13293 0.13505 0.14214 0.14538 0.14828 0.15524 0.15784 0.15996 0.16607 0.17183 0.17511 0.17979 0.18359 0.18776 0.19137 0.20197 0.20931 0.21945 0.22044 0.22503 0.22946 0.24018 0.24126 0.24504 0.24995 0.25345 0.25486 0.26996 0.27828 0.28378 0.28464 0.29232 0.29555 0.30104 0.30577 0.31183 0.32418 0.32932 0.33370 0.34184 0.35054 0.35308 0.35899 0.36212 0.36519 0.37079 0.38551 0.38985 0.39316 0.39564 0.40143 0.40542 0.40987 0.41359 0.42338 0.42964 0.43298 0.44054 0.44682 0.45184 0.45850 0.46325 0.47096 0.48213 0.50620 0.51011 0.51435 0.52315 0.52537 0.52961 0.55111 0.55908 0.57687 0.58902 0.59151 0.60377 0.61279 0.61926 0.63342 0.65318 0.66706 0.67188 0.69388 0.69825 0.72478 0.73273 0.73878 0.75351 0.76156 0.77324 0.78409 0.79278 0.80757 0.81426 0.82510 0.83776 0.84528 0.85691 0.86082 0.87404 0.88603 0.90517 0.92362 0.92755 0.94861 0.95162 0.95948 0.97270 0.98014 0.99083 1.00018 1.01687 1.02325 1.03523 1.04509 1.04699 1.06926 1.07357 1.08257 1.09396 1.09678 1.10585 1.11861 1.13586 1.16096 1.17917 1.18328 1.19553 1.19997 1.20147 1.23439 1.23842 1.26114 1.30298 1.32358 1.35686 1.36966 1.43064 1.48105 1.55791 1.71796 1.73881 1.76578 1.78046 1.79011 1.85552 22.27796 22.37301 22.46410 22.49318 22.50052 22.53811 22.55767 22.58090 22.60923 22.62002 22.65067 22.67220 22.68849 22.70713 22.72099 22.74723 22.79237 22.79862 41.52604 41.53109 41.54399 41.54680 41.55827 41.60284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.273841 -0.414828 -0.268888 -0.265844 -0.444511 -0.336212 -0.297844 -0.511940 0.205887 0.310451 0.161590 0.391918 -0.716906 -0.501032 -0.520445 0.162520 0.206322 -0.075228 -0.365476 0.222660 -0.250790 -0.206793 -0.367856 -0.521917 0.287668 0.250777 0.262845 0.236892 0.221061 0.244456 0.275926 0.271755 0.260166 0.351923 0.224523 0.238615 0.227040 0.242006 0.385431 0.227479 0.227529 0.242910 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 24 O O O O O O C C C C C C C C C C C C C C C C C C -0.273841 -0.062905 -0.268888 -0.265844 -0.059079 -0.336212 -0.010176 0.001682 0.205887 0.310451 0.161590 0.391918 -0.014498 -0.225107 -0.248690 0.162520 0.206322 -0.075228 -0.105309 0.222660 -0.026267 0.258862 -0.125850 0.176001 0.00000 -1.38289333e+00 -5.14306419e-01 -6.06146709e-01 2.77780850e+02 -4.66350884e+00 2.22780823e+02 1.07384631e+01 -8.17899632e+00 1.52348444e+02 -9.6830 -3.3658 -0.0008 -0.0007 -0.0006 1.4386 14.3704 37.6378 45.6044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9991 37.6150 45.6022 56.0530 81.1301 102.7390 106.5696 139.9449 153.8054 163.3498 178.4705 204.4115 216.2316 222.9068 240.3336 256.6679 264.4195 275.4406 295.2767 318.4700 334.3644 337.4298 350.9898 386.5581 399.9204 428.2739 470.8908 493.5988 497.9292 499.6510 502.8775 521.7942 544.3488 556.1874 594.3779 596.5218 633.8522 661.5930 675.3991 694.5365 711.0821 725.0050 733.2137 760.7120 767.6193 777.2992 809.6241 821.9780 837.1442 850.5998 857.0049 876.1478 884.2529 898.0206 930.8009 957.6988 969.8990 973.9727 999.1950 1042.8944 1045.8791 1072.8940 1073.8477 1078.3400 1105.8263 1116.5046 1125.9388 1132.1743 1151.7020 1155.1999 1160.4554 1175.1859 1184.1372 1217.2238 1221.9707 1248.6109 1253.7038 1265.4263 1269.5279 1308.2282 1326.9936 1342.5703 1359.1542 1366.3692 1391.6047 1398.8864 1408.3670 1419.5650 1434.8654 1453.7380 1462.5859 1464.5706 1464.9609 1467.2752 1472.2358 1476.2217 1484.1590 1485.5097 1597.3331 1621.1863 1625.7861 1630.6462 2967.3791 2986.4667 2986.6241 2991.4758 3024.3390 3057.6525 3087.5070 3091.4297 3101.3855 3110.0526 3127.7662 3135.1111 3151.1584 3167.7822 3168.7351 3192.7611 3503.0109 3548.5995 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