Gaussian 09 GINC-KIMIK2026 CBGUSER 000229784 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:12,14,13,8,11,6,4,3,5,7,9,10,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1;s1s2s7;s9;s8;s9;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-382.inp" -scrdir="/scratch/" chk=000229784.chk nprocshared=4 mem=7GB #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 000229784 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 9 10 10 4 5 15 16 6 17 18 7 19 20 8 21 22 10 23 24 12 25 26 11 13 27 14 28 29 30 31 32 33 34 35 36 37 38 1.4795 1.3717 1.2096 1.5341 1.5341 1.1072 1.1083 1.5345 1.107 1.1076 1.5335 1.1078 1.1105 1.5352 1.1069 1.1071 1.5051 1.1108 1.1115 1.5271 1.1077 1.1076 1.5316 1.5201 1.1123 1.5246 1.1113 1.1074 1.0957 1.096 1.0959 1.0954 1.1002 1.0965 1.0961 1.096 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 10 10 23 6 6 6 12 12 25 1 1 1 11 11 13 1 1 2 9 9 9 14 14 28 8 8 8 30 30 31 9 9 9 33 33 34 11 11 11 36 36 37 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 10 23 24 23 24 24 12 25 26 25 26 26 11 13 27 13 27 27 2 7 7 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 118.5393 111.3113 110.0176 109.9297 109.9932 109.8749 105.5567 111.3644 109.9826 109.856 109.852 109.8194 105.8171 112.0078 110.0045 110.1101 109.055 109.5956 105.8774 111.4675 110.0003 109.9495 109.7873 109.7602 105.7159 110.7071 110.2362 110.7323 108.4528 110.4773 106.1105 111.7031 109.8522 109.8827 109.6977 109.7077 105.8282 102.8002 107.3744 107.3983 113.8227 113.0573 111.6301 122.0676 108.9509 128.9742 112.0863 108.879 109.7671 109.8317 110.1959 105.8833 111.1757 111.6106 111.6306 107.3979 107.4178 107.3782 111.7317 110.6485 111.7746 107.2887 107.9939 107.18 111.1876 111.9557 111.154 107.4424 107.3612 107.5163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 23 23 24 24 6 6 6 25 25 25 26 26 26 1 1 1 13 13 13 27 27 27 1 1 1 11 11 11 27 27 27 9 9 9 28 28 28 29 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 13 27 2 7 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 10 23 24 10 23 24 10 23 24 12 25 26 12 25 26 12 25 26 1 2 1 2 1 2 30 31 32 30 31 32 30 31 32 14 28 29 14 28 29 14 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 157.5957 -82.0669 38.1183 -1.274 179.6301 -179.5581 -57.5356 58.5477 -57.3683 64.6542 -179.2625 58.4625 -179.515 -63.4318 -178.7644 59.7763 -56.5414 59.0317 -62.4276 -178.7453 -56.7532 -178.2125 65.4698 -179.9289 58.0489 -57.9762 57.973 -64.0492 179.9257 -58.0134 179.9644 63.9392 72.1418 -167.8585 -50.7446 -165.8544 -45.8546 71.2593 -50.3743 69.6255 -173.2607 -179.9649 58.0704 -57.9662 -57.8197 -179.7845 64.1789 57.9731 -63.9917 179.9717 -119.9606 61.0248 118.978 -60.0366 3.0736 -175.941 -179.996 -60.1043 60.0736 -57.9424 61.9493 -177.8728 57.9048 177.7964 -62.0257 -84.8907 36.825 152.3081 159.3203 -78.964 36.5191 30.5746 152.2903 -92.2267 -176.0196 64.5023 -54.8669 -62.946 177.5759 58.2067 66.5214 -52.9567 -172.3258 177.1367 -62.6726 57.5893 55.9684 176.1591 -63.5791 -60.3051 59.8856 -179.8525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 228 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 7745 LenP2D= 24618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.93D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00171 0.00245 0.00283 0.00295 0.00303 0.00314 0.00375 0.00404 0.00451 0.00842 0.02339 0.03385 0.03406 0.03433 0.03470 0.03482 0.03705 0.03836 0.04157 0.04428 0.04743 0.04775 0.04801 0.04807 0.04823 0.04836 0.05078 0.05187 0.05474 0.05520 0.05564 0.05576 0.05611 0.05732 0.07880 0.08347 0.08368 0.08399 0.08430 0.08483 0.08661 0.09267 0.11972 0.12148 0.12203 0.12258 0.12273 0.12398 0.13056 0.14713 0.15256 0.15946 0.15964 0.16002 0.16009 0.16051 0.16163 0.16422 0.17658 0.18063 0.19591 0.21553 0.21905 0.21949 0.22079 0.22605 0.22676 0.23707 0.25131 0.25631 0.28934 0.29056 0.29097 0.29298 0.29563 0.29656 0.30230 0.31496 0.32090 0.32221 0.32440 0.32489 0.32586 0.32648 0.32729 0.32790 0.32857 0.32863 0.32869 0.32899 0.32905 0.32912 0.32935 0.33152 0.33611 0.33968 0.34003 0.34120 0.34136 0.34146 0.34181 0.34247 0.34556 0.35470 0.38953 0.50934 0.87467 RFO step: Lambda=-1.86114635D-08. 1 2 0.00062674 0.00000019 0.00000013 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.85451 2.63987 2.37010 2.91990 2.91954 2.09855 2.09497 2.91997 2.09877 2.09745 2.91915 2.09413 2.09167 2.92156 2.09844 2.09796 2.87801 2.09617 2.08763 2.91779 2.09611 2.09646 2.90186 2.90059 2.09240 2.91500 2.09264 2.09439 2.08946 2.09097 2.09114 2.08922 2.08407 2.08741 2.08811 2.09068 2.08611 2.04568 1.97082 1.90731 1.90348 1.91153 1.90484 1.86274 1.97529 1.90958 1.90453 1.90747 1.90761 1.85553 1.97726 1.91050 1.90725 1.89588 1.89978 1.87012 1.97853 1.90954 1.90655 1.90563 1.90547 1.85400 1.96871 1.91912 1.94883 1.86637 1.89741 1.85833 1.97177 1.90408 1.90530 1.91270 1.91198 1.85429 1.84525 1.89325 1.86702 1.99029 1.93980 1.92204 2.15234 1.93194 2.19868 1.98064 1.89572 1.87670 1.92243 1.91999 1.86420 1.94732 1.93648 1.93681 1.88148 1.88133 1.87763 1.92027 1.93224 1.93093 1.88617 1.89130 1.90186 1.93827 1.94029 1.92972 1.88171 1.88673 1.88508 2.67622 -1.46550 0.60738 0.00375 -3.11636 3.13090 -1.02070 1.00279 -1.02018 1.11140 3.13489 1.01008 -3.14153 -1.11803 3.12937 1.01065 -1.03243 0.99965 -1.11908 3.12102 -1.03376 3.13071 1.08762 -3.13902 1.01277 -1.01000 1.01141 -1.11999 3.14043 -1.01263 3.13916 1.11639 1.19781 -3.00386 -0.94509 -2.95846 -0.87695 1.18182 -0.92775 1.15376 -3.07065 3.13754 1.00562 -1.01377 -1.01207 3.13920 1.11981 1.00792 -1.12400 3.13980 -2.67013 0.49364 1.50123 -1.61818 -0.49876 2.66502 -3.14153 -1.04319 1.04329 -1.01445 1.08389 -3.11282 1.01353 3.11187 -1.08484 -1.12390 1.02045 3.03178 3.08094 -1.05790 0.95343 0.89586 3.04020 -1.23165 -3.13270 1.06679 -1.04346 -1.08179 3.11770 1.00744 1.11268 -0.97101 -3.08127 3.14052 -1.04755 1.04611 1.01096 3.10607 -1.08345 -1.03944 1.05567 -3.13386 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00004 0.00001 0.00001 0.00021 0.00021 0.00020 0.00019 0.00019 0.00018 0.00022 0.00022 0.00021 -0.00027 -0.00037 -0.00033 -0.00027 -0.00036 -0.00032 -0.00024 -0.00034 -0.00030 0.00022 0.00022 0.00023 0.00022 0.00022 0.00023 0.00022 0.00023 0.00023 0.00008 0.00017 0.00019 0.00028 0.00024 0.00033 0.00015 0.00012 0.00012 0.00015 0.00012 0.00012 0.00014 0.00011 0.00011 -0.00016 -0.00015 -0.00015 -0.00021 -0.00020 -0.00020 -0.00013 -0.00012 -0.00012 0.00065 0.00058 0.00055 0.00074 0.00067 0.00064 0.00062 0.00055 0.00052 0.00036 0.00036 0.00033 0.00038 0.00037 0.00034 0.00030 0.00030 0.00027 -0.00006 0.00003 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00006 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00010 0.00000 0.00002 0.00002 0.00004 -0.00008 0.00000 0.00005 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00005 -0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00007 0.00017 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00013 -0.00004 0.00003 -0.00006 -0.00004 0.00000 0.00002 0.00003 -0.00006 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00006 0.00005 0.00005 0.00005 -0.00006 -0.00004 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00062 0.00060 0.00060 0.00017 0.00033 0.00011 0.00013 0.00012 0.00017 0.00020 0.00018 0.00019 0.00022 0.00020 0.00010 0.00007 0.00009 0.00005 0.00002 0.00004 0.00007 0.00005 0.00006 0.00024 0.00023 0.00023 0.00020 0.00019 0.00018 0.00022 0.00021 0.00021 -0.00038 -0.00049 -0.00044 -0.00037 -0.00048 -0.00043 -0.00036 -0.00046 -0.00042 0.00016 0.00016 0.00017 0.00018 0.00018 0.00019 0.00018 0.00018 0.00019 0.00017 0.00033 0.00029 0.00045 0.00033 0.00049 0.00015 0.00012 0.00012 0.00014 0.00011 0.00011 0.00013 0.00010 0.00010 -0.00046 -0.00046 -0.00047 -0.00046 -0.00046 -0.00047 -0.00038 -0.00038 -0.00039 0.00042 0.00036 0.00034 0.00052 0.00046 0.00044 0.00041 0.00035 0.00034 0.00020 0.00019 0.00017 0.00023 0.00022 0.00020 0.00020 0.00019 0.00017 2.85445 2.63990 2.37012 2.91990 2.91958 2.09855 2.09497 2.91996 2.09878 2.09744 2.91914 2.09411 2.09167 2.92156 2.09843 2.09796 2.87803 2.09620 2.08761 2.91780 2.09611 2.09645 2.90193 2.90061 2.09238 2.91500 2.09264 2.09437 2.08946 2.09097 2.09113 2.08923 2.08405 2.08740 2.08810 2.09067 2.08610 2.04578 1.97082 1.90733 1.90350 1.91157 1.90476 1.86274 1.97534 1.90959 1.90450 1.90745 1.90759 1.85553 1.97731 1.91048 1.90722 1.89589 1.89976 1.87014 1.97850 1.90956 1.90654 1.90563 1.90547 1.85400 1.96866 1.91905 1.94900 1.86635 1.89739 1.85832 1.97178 1.90407 1.90531 1.91270 1.91198 1.85429 1.84538 1.89321 1.86705 1.99023 1.93976 1.92204 2.15236 1.93197 2.19862 1.98063 1.89569 1.87669 1.92245 1.92000 1.86420 1.94732 1.93647 1.93682 1.88146 1.88135 1.87762 1.92022 1.93229 1.93097 1.88622 1.89124 1.90182 1.93829 1.94026 1.92974 1.88170 1.88673 1.88506 2.67684 -1.46489 0.60798 0.00393 -3.11603 3.13101 -1.02056 1.00291 -1.02001 1.11159 3.13507 1.01027 -3.14131 -1.11783 3.12948 1.01073 -1.03235 0.99970 -1.11905 3.12106 -1.03368 3.13075 1.08768 -3.13878 1.01300 -1.00977 1.01161 -1.11980 3.14061 -1.01241 3.13937 1.11659 1.19743 -3.00435 -0.94553 -2.95883 -0.87743 1.18139 -0.92811 1.15330 -3.07107 3.13770 1.00578 -1.01360 -1.01189 3.13938 1.12000 1.00810 -1.12382 3.13999 -2.66996 0.49397 1.50152 -1.61773 -0.49843 2.66551 -3.14138 -1.04307 1.04341 -1.01431 1.08400 -3.11271 1.01367 3.11197 -1.08474 -1.12436 1.01999 3.03131 3.08048 -1.05836 0.95296 0.89548 3.03983 -1.23204 -3.13228 1.06715 -1.04312 -1.08127 3.11816 1.00789 1.11310 -0.97066 -3.08093 3.14072 -1.04736 1.04628 1.01119 3.10629 -1.08326 -1.03925 1.05586 -3.13369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.002873 0.000627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.720016e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 9 10 10 4 5 15 16 6 17 18 7 19 20 8 21 22 10 23 24 12 25 26 11 13 27 14 28 29 30 31 32 33 34 35 36 37 38 1.5105 1.397 1.2542 1.5451 1.545 1.1105 1.1086 1.5452 1.1106 1.1099 1.5447 1.1082 1.1069 1.546 1.1104 1.1102 1.523 1.1092 1.1047 1.544 1.1092 1.1094 1.5356 1.5349 1.1072 1.5426 1.1074 1.1083 1.1057 1.1065 1.1066 1.1056 1.1028 1.1046 1.105 1.1063 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 10 10 23 6 6 6 12 12 25 1 1 1 11 11 13 1 1 2 9 9 9 14 14 28 8 8 8 30 30 31 9 9 9 33 33 34 11 11 11 36 36 37 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 10 23 24 23 24 24 12 25 26 25 26 26 11 13 27 13 27 27 2 7 7 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 117.2089 112.9195 109.2807 109.0612 109.5225 109.1393 106.7269 113.1757 109.4106 109.1217 109.29 109.298 106.3141 113.2888 109.4637 109.2774 108.6261 108.8495 107.15 113.3613 109.4083 109.2371 109.1843 109.1752 106.2267 112.799 109.9572 111.66 106.935 108.7137 106.4745 112.9739 109.0957 109.1656 109.5898 109.5486 106.2431 105.7249 108.4753 106.9724 114.0351 111.1425 110.1245 123.3203 110.6917 125.9752 113.4824 108.6166 107.5271 110.1474 110.007 106.8106 111.5732 110.9524 110.971 107.8006 107.7923 107.58 110.0236 110.7092 110.6339 108.0694 108.3634 108.9683 111.0545 111.1704 110.5646 107.8139 108.1017 108.0069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 23 23 24 24 6 6 6 25 25 25 26 26 26 1 1 1 13 13 13 27 27 27 1 1 1 11 11 11 27 27 27 9 9 9 28 28 28 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 13 27 2 7 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 10 23 24 10 23 24 10 23 24 12 25 26 12 25 26 12 25 26 1 2 1 2 1 2 30 31 32 30 31 32 30 31 32 14 28 29 14 28 29 14 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 153.3362 -83.9667 34.8004 0.215 -178.5542 179.3876 -58.4818 57.4557 -58.4522 63.6784 179.616 57.8732 -179.9961 -64.0586 179.2999 57.9062 -59.1542 57.2755 -64.1183 178.8214 -59.2299 179.3763 62.316 -179.8525 58.0273 -57.8689 57.9495 -64.1707 179.9332 -58.0194 179.8604 63.9642 68.6296 -172.1088 -54.1498 -169.5071 -50.2456 67.7135 -53.156 66.1056 -175.9354 179.7678 57.6178 -58.0845 -57.9873 179.8626 64.1604 57.7497 -64.4004 179.8973 -152.9872 28.2837 86.0141 -92.715 -28.5768 152.6941 -179.9961 -59.7704 59.776 -58.1235 62.1022 -178.3513 58.0712 178.2969 -62.1566 -64.3948 58.4672 173.7079 176.5249 -60.613 54.6277 51.3288 174.1909 -70.5684 -179.4903 61.1229 -59.7859 -61.9821 178.6311 57.7223 63.7521 -55.6348 -176.5435 179.9385 -60.0204 59.9374 57.9237 177.9649 -62.0773 -59.5557 60.4854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13238 0.85926 0.95077 0.88812 1.15834 1.07466 1.20217 0.36703 0.24426 0.39176 1.13243 0.85924 0.97205 0.83097 1.11158 1.22465 1.08060 0.39362 0.41772 0.19754 1.17428 0.81420 0.72431 0.61360 0.87518 0.87951 0.90950 0.07384 0.11683 0.19084 1.17429 0.81421 0.72418 0.61260 0.87025 0.88308 0.90962 0.07012 0.12130 0.18786 1.17428 0.81423 0.72367 0.62653 0.84661 0.89091 0.92452 0.06144 0.14522 0.20330 1.17430 0.81423 0.72543 0.60497 0.87138 0.88081 0.90772 0.06645 0.12551 0.18946 1.17422 0.81415 0.72355 0.66942 0.87932 0.91039 0.90494 0.10135 0.17443 0.17349 1.17429 0.81427 0.72503 0.59871 0.86849 0.88172 0.91015 0.08887 0.10896 0.18803 1.17448 0.81405 0.75203 0.52916 0.85185 0.79818 0.88939 0.04053 0.01924 0.05813 1.17457 0.81389 0.80838 0.22336 0.78281 0.81182 0.87909 0.11487 0.07541 0.06838 1.17427 0.81422 0.72661 0.61853 0.88194 0.89926 0.89015 0.08795 0.14585 0.15866 1.17423 0.81434 0.72647 0.67271 0.91358 0.88675 0.91852 0.21317 0.16146 0.22781 1.17420 0.81429 0.72649 0.69025 0.90553 0.90116 0.92910 0.19750 0.18024 0.22569 1.17422 0.81435 0.72669 0.67438 0.88770 0.91073 0.92375 0.16018 0.20397 0.23058 0.51466 0.28957 0.51550 0.27450 0.51479 0.29518 0.51429 0.28946 0.51463 0.27483 0.51064 0.26232 0.51495 0.29389 0.51477 0.29307 0.50688 0.26443 0.50694 0.25981 0.51487 0.28721 0.51503 0.28865 0.51056 0.26350 0.50889 0.26707 0.51315 0.29002 0.51568 0.26591 0.51511 0.27152 0.51518 0.27193 0.51229 0.26774 0.51064 0.23827 0.51133 0.26394 0.51490 0.26535 0.51476 0.26965 0.51268 0.25849 0.0774 0.8667 1.6131 1.8328 -85.5984 -86.0311 -93.2677 -5.0575 -1.9780 -4.6627 2.7007 2.2680 -4.9687 -5.0575 -1.9780 -4.6627 -48.3073 -18.2662 4.3264 -15.9999 2.9053 -2.7112 0.5740 4.2155 2.0591 5.4947 -6118.1274 -1081.2726 -411.4236 -89.8235 -47.2886 -29.8815 -28.1399 -66.5516 -20.6142 -1211.8942 -1088.6808 -258.4929 -19.6568 -22.6087 -23.9677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:12,14,13,8,11,6,4,3,5,7,9,10,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1;s1s2s7;s9;s8;s9;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334396 0.000000 4.172040 3.431929 0.000000 5.675952 4.588176 1.545146 0.000000 3.727047 2.946610 1.544955 2.575592 0.000000 6.511769 5.545351 2.579591 1.545180 3.959126 0.000000 2.403007 2.477222 2.580748 3.959845 1.544747 5.160319 0.000000 7.993209 6.833354 3.964420 2.583078 5.158635 1.546024 6.507069 0.000000 1.510541 2.792258 5.279533 6.709124 4.994785 7.388208 3.815226 8.853780 0.000000 1.396959 1.254202 3.173632 4.579438 2.555186 5.582095 1.522977 6.981287 2.482522 0.000000 2.428395 4.195505 6.540074 8.031821 6.143640 8.730161 4.768700 10.228616 1.535600 3.686754 0.000000 8.977046 7.932686 5.155933 3.961214 6.499923 2.576364 7.736671 1.544030 9.718016 8.090874 11.080710 0.000000 2.471277 3.304171 5.237128 6.565842 5.398989 6.930310 4.500127 8.388073 1.534924 3.198369 2.575670 9.041771 0.000000 2.981529 4.590731 7.091915 8.574066 6.368268 9.483511 4.902439 10.947344 2.573960 4.037897 1.542552 11.946542 3.953374 0.000000 4.239618 4.094657 1.110506 2.180336 2.183298 2.812214 2.808519 4.255081 5.425013 3.547399 6.535831 5.278271 5.313001 7.152757 0.000000 3.775634 2.855323 1.108612 2.176081 2.176929 2.803462 2.817067 4.246072 4.632426 2.832799 6.004088 5.266172 4.391280 6.720574 1.780702 0.000000 6.247094 5.320700 2.182105 1.110623 2.809534 2.180573 4.247175 2.812545 7.422629 5.163314 8.655858 4.252545 7.410552 9.074205 2.534745 3.093847 0.000000 5.934159 4.431964 2.177838 1.109920 2.796635 2.180154 4.243869 2.812939 6.857930 4.693406 8.254014 4.250364 6.775582 8.728620 3.094262 2.528384 1.777061 0.000000 4.545303 3.984214 2.180796 2.804811 1.108166 4.250669 2.169739 5.280226 5.914231 3.488219 6.935721 6.685760 6.397211 7.021672 2.540689 3.092715 2.581743 3.118424 0.000000 4.095597 2.681606 2.177419 2.811218 1.106863 4.247174 2.171686 5.280955 5.175138 2.741768 6.415190 6.679855 5.631411 6.562693 3.094985 2.518365 3.147773 2.575665 1.782290 0.000000 6.557291 5.979595 2.810866 2.181975 4.253953 1.110447 5.282490 2.179811 7.493414 5.805227 8.728133 2.803243 6.986238 9.531724 2.586314 3.130109 2.538190 3.097017 4.452658 4.787202 0.000000 6.260479 5.204548 2.806828 2.179566 4.243761 1.110191 5.278928 2.179503 6.935684 5.391494 8.330959 2.801131 6.310918 9.203795 3.136659 2.573304 3.095776 2.533852 4.781569 4.429966 1.776120 0.000000 2.848725 2.988206 3.529029 4.755901 2.187778 6.079846 1.109246 7.337167 4.215357 2.129334 4.951887 8.645568 5.182992 4.732173 3.783276 3.853648 4.884806 4.929602 2.444491 2.549974 6.236467 6.270222 0.000000 2.454131 3.293368 2.816366 4.265557 2.205995 5.288548 1.104727 6.702668 3.947967 2.149300 4.700551 7.827080 4.519530 4.939854 2.590499 3.124882 4.472340 4.793014 2.580464 3.103804 5.176394 5.455396 1.773662 0.000000 8.176460 6.727427 4.247540 2.806553 5.268226 2.177746 6.680115 1.109215 8.965777 7.054045 10.402578 2.182394 8.552831 11.066767 4.784777 4.434687 3.130010 2.579695 5.448222 5.155252 3.093123 2.533269 7.446952 7.046603 0.000000 8.407900 7.345421 4.252733 2.811376 5.279663 2.178788 6.685849 1.109396 9.405391 7.377345 10.724938 2.181997 9.063462 11.343081 4.445845 4.781001 2.584129 3.137354 5.165805 5.468426 2.533038 3.093613 7.421813 6.835687 1.774690 0.000000 2.117594 2.440923 5.507732 6.833308 5.083414 7.602842 4.030541 8.990378 1.107249 2.572453 2.193312 9.920297 2.179790 2.782597 5.858967 4.826833 7.576009 6.802725 6.038721 5.024778 7.861698 7.120351 4.304176 4.437964 8.965884 9.566830 0.000000 2.627262 4.743267 6.548679 8.074156 6.270032 8.687607 4.870357 10.220268 2.161033 4.016010 1.107379 11.008715 2.818561 2.186888 6.356533 6.084772 8.645578 8.440068 6.988383 6.718986 8.544831 8.338248 5.130730 4.547771 10.510273 10.676503 3.092149 0.000000 3.388013 4.860680 7.372143 8.824543 7.071176 9.427731 5.766253 10.911812 2.147438 4.559756 1.108304 11.683548 2.754913 2.185783 7.400746 6.724948 9.523334 9.001168 7.922306 7.272403 9.450419 8.925514 5.986309 5.738306 11.054204 11.483556 2.569911 1.778911 0.000000 10.002125 8.853590 6.097006 4.781728 7.355423 3.540269 8.667405 2.205005 10.750805 9.060494 12.132959 1.105694 10.095437 12.966852 6.268258 6.256546 4.941690 4.940123 7.464461 7.461077 3.819804 3.818174 9.528090 8.800689 2.531475 2.530599 10.906851 12.085429 12.736910 0.000000 8.837304 7.735187 5.311571 4.281996 6.712638 2.842592 7.854558 2.197776 9.418882 7.999692 10.809910 1.106493 8.616600 11.766020 5.497909 5.187444 4.815027 4.470239 7.068276 6.830196 3.165610 2.614166 8.817285 7.980533 2.548103 3.108165 9.594029 10.776984 11.322522 1.787433 0.000000 9.052304 8.280827 5.315101 4.284769 6.721084 2.842960 7.858745 2.198080 9.839915 8.287144 11.121427 1.106582 9.125788 12.026976 5.203010 5.487528 4.476990 4.815422 6.851093 7.070511 2.616701 3.162736 8.795255 7.792979 3.108639 2.548253 10.160439 10.939185 11.743669 1.787410 1.785637 0.000000 3.439515 4.088589 6.247919 7.509850 6.425118 7.795858 5.544784 9.207330 2.177240 4.168863 2.850148 9.777731 1.105567 4.259186 6.365529 5.337820 8.403026 7.649881 7.446897 6.566476 7.888154 7.082915 6.169238 5.608082 9.321985 9.948181 2.543441 3.216167 2.576349 10.815937 9.258307 9.891390 0.000000 2.732500 2.793842 4.537262 5.739070 4.863904 6.040348 4.254342 7.448490 2.183910 2.961967 3.525346 8.094616 1.102841 4.753959 4.750401 3.576655 6.661657 5.879160 5.921799 5.007085 6.199689 5.352396 5.060978 4.416654 7.556746 8.179474 2.500268 3.812769 3.773451 9.127024 7.634743 8.254379 1.787426 0.000000 2.721100 4.009875 5.286634 6.650166 5.593735 6.896096 4.667063 8.395265 2.184289 3.622418 2.826248 8.960424 1.104608 4.283332 5.131751 4.528876 7.438242 7.031217 6.510462 6.021785 6.776287 6.329376 5.417611 4.423147 8.699788 9.030907 3.099800 2.618666 3.083613 10.045526 8.573431 8.910310 1.792180 1.796764 0.000000 3.960503 5.691165 8.074571 9.577853 7.353581 10.467202 5.850510 11.949520 3.530086 5.089426 2.196620 12.924891 4.766020 1.104979 8.053089 7.732549 10.042629 9.778229 7.944609 7.600970 10.453400 10.200197 5.626039 5.773607 12.108679 12.324866 3.810916 2.528308 2.536940 13.958694 12.750322 12.956145 4.953721 5.667630 4.960697 0.000000 3.427971 4.492201 7.375002 8.784552 6.567140 9.750935 5.202684 11.159987 2.849336 4.210974 2.199113 12.202730 4.263686 1.106340 7.593543 6.954947 9.321089 8.799870 7.262221 6.575619 9.919835 9.432015 4.956001 5.459548 11.170075 11.587076 2.608961 3.112498 2.545326 13.190063 11.988401 12.379380 4.442572 4.943608 4.830433 1.786882 0.000000 2.646906 4.335076 6.521253 8.000049 5.663552 9.008248 4.154713 10.455645 2.838360 3.582251 2.189615 11.530180 4.287693 1.103922 6.550543 6.308266 8.391866 8.194556 6.198943 5.926167 9.033049 8.850099 3.846561 4.159300 10.602655 10.758279 3.104065 2.546934 3.104734 12.533822 11.447259 11.591567 4.829857 4.952686 4.531701 1.788191 1.788219 0.000000 1.4468425 0.1877459 0.1743209 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= 183 183 183 183 183 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 7548 LenP2D= 23891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.93D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.860608618121 -621.020242363721 -0.159633745601 -621.186463388849 -0.166221025128 -620.136851249407 1.049612139442 -621.177184718811 -1.040333469404 -621.300458905945 -0.123274187134 -621.301227161500 -0.000768255555 -621.301482736420 -0.000255574920 -621.301504117917 -0.000021381497 -621.301300013908 0.000204104009 -621.301299857799 0.000000156109 -621.301300202014 -0.000000344215 -621.301300269802 -0.000000067788 -621.301300287181 -0.000000017379 -621.301300287869 -0.000000000688 -621.301300287874 -0.000000000005 -621.301300287866 0.000000000008 -621.301300288 17 6.186192993472e+02 -3.286273019062e+03 1.126534043651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.04326235e-02 3.41001096e-01 6.34635346e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002523056 0.004378953 0.018746686 -0.001141064 -0.012187161 -0.068353843 0.000201704 -0.003307882 -0.002538047 -0.002829510 0.004552111 0.001867685 0.003178340 -0.005748911 -0.001451375 0.003357651 -0.003934249 -0.002641442 -0.002113617 -0.013614299 0.007590617 0.000717520 0.000977761 0.000060960 -0.001259313 0.005229505 0.003256814 0.001687301 0.000695200 0.055062158 -0.001995332 0.008242999 0.000590601 0.005932388 0.001317667 -0.001069319 0.006125788 0.001259348 -0.009422016 -0.004259085 -0.002702821 0.004365349 0.000384979 -0.000951003 0.001646363 0.000526955 0.000452813 -0.001472985 0.000478587 -0.000916413 0.001866765 -0.000574991 0.000716620 -0.001367123 0.000803851 0.000926571 0.001152689 -0.000962266 0.000998785 0.001361933 0.000514775 -0.000758110 0.002071127 -0.000551280 0.000816989 -0.001877522 0.000790560 0.001567929 -0.002729097 0.000258330 0.001069722 -0.006183602 -0.001036737 0.000058511 -0.000995008 -0.000452290 -0.000922444 0.001135733 0.000402965 0.004548139 0.001915278 0.000429447 -0.000432231 -0.004248831 -0.000805686 -0.000207595 -0.001814924 0.006879535 0.000668997 -0.001541163 -0.003502482 0.004800413 -0.003369241 -0.000756707 0.000459145 0.006807522 -0.004609883 0.004177794 -0.002236275 0.000902979 -0.001522979 -0.002505598 0.000696526 0.001581972 0.006327347 -0.003808705 0.001746046 0.004714349 -0.003052391 0.000600371 -0.005789778 0.001964215 -0.004638266 0.001067215 0.068353843 0.009087707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -621.311777278955 -621.311829992478 -0.000052713523 -621.311924024641 -0.000094032163 -621.311920610495 0.000003414146 -621.311924593823 -0.000003983328 -621.311924654874 -0.000000061051 -621.311924673050 -0.000000018176 -621.311924673395 -0.000000000345 -621.311924673450 -0.000000000055 -621.311924673444 0.000000000006 -621.311924673 10 6.180098204647e+02 -3.241823395948e+03 1.104764911612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795332 -18.752422 -10.020349 -9.956164 -9.907535 -9.898793 -9.891271 -9.888132 -9.883606 -9.883246 -9.882675 -9.881857 -9.881107 -9.875582 -0.996394 -0.920211 -0.735509 -0.723861 -0.704451 -0.668329 -0.658104 -0.616774 -0.582581 -0.559961 -0.532556 -0.510755 -0.506638 -0.487464 -0.445866 -0.418708 -0.415649 -0.403326 -0.392871 -0.388726 -0.382028 -0.375099 -0.371372 -0.362601 -0.351949 -0.346181 -0.338622 -0.327182 -0.322556 -0.311449 -0.305544 -0.303707 -0.299779 -0.295557 -0.288537 -0.279936 -0.275622 -0.274158 -0.268015 -0.260559 -0.248114 -0.219833 -0.038438 0.058909 0.080820 0.091867 0.093019 0.093910 0.099815 0.114094 0.122014 0.128537 0.130053 0.137742 0.142221 0.146377 0.151266 0.157210 0.159039 0.162332 0.165532 0.171502 0.176918 0.180942 0.182755 0.186386 0.189465 0.192904 0.197342 0.200490 0.205668 0.208802 0.210281 0.216888 0.225946 0.228148 0.244443 0.246276 0.254522 0.258453 0.259057 0.274012 0.282252 0.283269 0.294701 0.298360 0.302228 0.312670 0.316338 0.331032 0.336107 0.345034 0.346578 0.364923 0.367678 0.371611 0.386953 0.392940 0.406049 0.414734 0.423055 0.433201 0.439924 0.449558 0.476191 0.478250 0.492404 0.499747 0.504680 0.514772 0.524730 0.529800 0.558654 0.579960 0.601274 0.650504 0.711722 0.721892 0.777956 0.821218 0.834966 0.853152 0.860308 0.872256 0.880087 0.911379 0.914385 0.957365 0.961872 0.979176 0.995437 1.005986 1.009017 1.012999 1.026075 1.034100 1.053254 1.085020 1.088036 1.091684 1.094064 1.107005 1.116811 1.123268 1.148794 1.159400 1.159659 1.166570 1.182385 1.197120 1.210121 1.243056 1.251360 1.280732 1.336965 1.366521 1.399021 1.506349 1.699091 1.760949 22.403216 22.476256 22.506123 22.574845 22.601745 22.611513 22.633449 22.644839 22.659194 22.667285 22.681504 22.692527 41.526475 41.564751 29.115548 29.117030 15.957429 15.960274 15.955873 15.957642 15.958189 15.956025 15.958955 15.958092 15.957582 15.958197 15.958246 15.957746 2.479616 2.800864 1.441421 1.387297 1.376674 1.405605 1.398201 1.475629 1.504544 1.444468 1.494349 1.324360 1.198206 1.488197 1.283445 1.233379 0.939860 1.591535 1.175282 1.230332 1.084508 1.148554 1.175451 1.129452 1.241228 1.300230 1.136485 1.247997 1.236046 1.291754 1.378033 1.347911 1.192955 1.261095 1.233842 1.644313 1.115278 1.225289 1.021011 1.489886 2.302080 2.401419 2.255030 2.150940 1.180244 1.099019 1.024459 1.070641 1.002679 1.053947 1.097044 1.031559 1.187734 1.169775 1.144484 1.177799 1.256482 1.013174 0.957551 1.404767 1.161871 1.134811 1.079038 1.132082 0.962409 1.137314 1.156842 1.151604 1.317055 1.122476 1.177146 1.233680 1.611630 1.184503 1.380761 1.373221 1.521158 1.543556 1.439653 1.428267 1.527688 1.524131 1.269444 1.648487 1.479863 1.262349 1.508209 1.178036 1.487798 1.419961 1.574481 1.660962 1.926984 1.599564 1.616425 1.906839 1.715443 1.499082 2.408287 1.788331 2.391853 2.020174 1.661098 2.394763 2.194799 1.953305 2.173960 2.505096 2.711386 2.384330 2.205405 1.649796 2.155222 1.809942 2.095504 2.015085 2.331630 2.406573 2.344141 2.424666 2.789956 2.953998 2.964535 2.883474 2.897812 2.853216 2.895049 3.051263 3.092806 3.031878 2.970997 2.727122 2.822898 3.014203 2.921890 2.940859 2.607985 2.527929 2.572981 2.620775 2.742010 2.686266 2.621942 2.650352 2.638638 2.668988 2.640804 2.568627 2.656957 2.661710 2.629735 2.694605 2.799858 2.684487 2.766752 2.785277 2.792106 2.837097 5.039351 5.362400 57.405869 57.414949 57.414662 57.414196 57.404958 57.408312 57.381147 57.395990 57.379926 57.381439 57.376477 57.372666 105.849238 105.840293 6.180098204647D+02 PT6972.600S Fri Jan 5 05:00:12 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.268749 -0.220409 -0.372095 -0.367490 -0.410712 -0.360240 -0.525252 -0.358523 0.072968 0.247423 -0.397449 -0.709036 -0.744443 -0.706545 0.195772 0.210008 0.190026 0.196248 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13243 0.85924 0.95031 0.91289 1.09504 1.12670 1.18673 0.29173 0.33510 0.39667 1.13253 0.85916 0.97456 0.85776 1.17359 1.15413 1.05092 0.42059 0.41138 0.22120 1.17430 0.81423 0.72392 0.61847 0.86482 0.87840 0.91179 0.06198 0.13586 0.19060 1.17431 0.81422 0.72392 0.62025 0.86230 0.87819 0.91175 0.05962 0.13068 0.18754 1.17429 0.81425 0.72322 0.62848 0.84108 0.88680 0.92852 0.05528 0.14864 0.17869 1.17432 0.81424 0.72498 0.61164 0.86292 0.87721 0.90928 0.05437 0.13436 0.18914 1.17425 0.81415 0.72437 0.66711 0.88215 0.89910 0.90269 0.11160 0.17215 0.18606 1.17431 0.81428 0.72467 0.60641 0.85893 0.87743 0.91232 0.07527 0.11999 0.19236 1.17451 0.81404 0.75032 0.53866 0.82867 0.80854 0.88484 0.01925 0.01543 0.10748 1.17469 0.81395 0.80865 0.25177 0.77443 0.78534 0.86122 0.09074 0.10435 0.06664 1.17429 0.81423 0.72609 0.61799 0.86310 0.88651 0.91340 0.08819 0.11361 0.17735 1.17427 0.81436 0.72502 0.68396 0.90052 0.88289 0.91500 0.19939 0.16906 0.23150 1.17423 0.81431 0.72595 0.69515 0.91862 0.87075 0.92984 0.21409 0.13965 0.22485 1.17425 0.81438 0.72463 0.68624 0.90790 0.87763 0.91983 0.20378 0.15944 0.22254 0.51370 0.30168 0.51347 0.27115 0.51349 0.30355 0.51312 0.29341 0.51404 0.28441 0.51064 0.26720 0.51355 0.30102 0.51329 0.29731 0.50665 0.25401 0.50855 0.25462 0.51409 0.28974 0.51419 0.29213 0.51242 0.26198 0.51150 0.27828 0.51161 0.29512 0.51142 0.27377 0.51092 0.27876 0.51099 0.28008 0.50807 0.28015 0.50878 0.24127 0.50841 0.27265 0.51098 0.27343 0.51044 0.28113 0.50920 0.25619 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.286839 -0.255815 -0.374368 -0.362775 -0.379264 -0.352444 -0.533629 -0.355985 0.058250 0.268227 -0.374777 -0.695975 -0.707433 -0.690614 0.184618 0.215373 0.182965 0.193468 0.201553 0.222164 0.185426 0.189408 0.239346 0.236829 0.196172 0.193685 0.225602 0.210217 0.193263 0.214809 0.210324 0.208937 0.211786 0.249943 0.218932 0.215585 0.208426 0.234611 0.00000 -3.60484948e-01 1.54582220e-01 5.66397049e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9163 0.3929 1.4396 1.7511 -82.4352 -85.0804 -92.3393 -4.2162 0.6177 -2.3846 4.1831 1.5379 -5.7210 -4.2162 0.6177 -2.3846 -71.7193 -33.7778 -9.4226 -22.1233 0.1863 -12.7368 -4.2988 -8.5377 -5.6211 2.1888 -7384.7094 -905.5776 -309.3640 10.3308 20.4529 98.0244 37.6953 5.1221 51.1347 -1393.3209 -1284.8105 -196.8004 4.5816 7.1851 33.0246 0 -621.3119247 3.518E-9 9.021E-6 3.1100475,1.1434108,-4.2534584,-3.1346732,0.4592609,-1.7728705 C01 [X(C12H24O2)] -0.3604849 0.1545822 0.566397 @ 0.000003947 0.000030654 -0.000021539 0.000009297 -0.000010406 -0.000014832 0.000011312 0.000005144 0.000002569 0.000000399 0.000006319 0.000001960 -0.000015898 -0.000013898 -0.000004416 -0.000000105 -0.000003047 0.000000219 0.000023857 0.000004037 0.000018180 -0.000001180 -0.000001381 -0.000004327 -0.000008392 -0.000038786 0.000007776 0.000010293 0.000011137 0.000027052 -0.000026487 0.000016889 -0.000005591 0.000002544 -0.000000777 0.000002009 0.000011641 -0.000015566 0.000001021 -0.000003366 0.000000467 0.000006822 0.000002696 0.000006489 -0.000002142 -0.000005254 -0.000006900 -0.000002300 0.000002899 0.000000774 0.000004855 -0.000002139 -0.000002063 0.000003633 0.000000818 0.000009318 0.000007271 0.000000001 -0.000000242 0.000006903 0.000003093 0.000005576 -0.000006644 -0.000002103 -0.000001281 -0.000004788 -0.000000301 -0.000009506 0.000008093 -0.000014718 0.000000645 -0.000001459 -0.000001644 -0.000003115 0.000000105 0.000000935 0.000001595 -0.000000950 -0.000004164 -0.000003360 0.000006115 0.000003629 0.000003527 -0.000001348 0.000002415 -0.000002593 0.000001370 -0.000000360 0.000000236 -0.000009345 -0.000000865 -0.000001228 -0.000010035 -0.000000077 0.000002463 -0.000011435 -0.000008009 -0.000003138 -0.000003929 0.000001268 0.000002169 -0.000001144 0.000005807 0.000006968 -0.000012719 -0.000000094 -0.000000378 0.000001719 0.000000600 -0.000001512 0.000007420 -0.000002295 0.000004770 0.000003854 176.12719999999996 AuxInfo=1/0/N:12,14,13,8,11,6,4,3,5,7,9,10,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1;s1s2s7;s9;s8;s9;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000229784 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:12,14,13,8,11,6,4,3,5,7,9,10,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1;s1s2s7;s9;s8;s9;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1961.inp" -scrdir="/scratch/" chk=000229784-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 000229784 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000383 0.000097 0.076687 0.028113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.695963e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 897.7367538062 188 432 188 56 56 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 38 38 38 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 0 176.12719999999996 AuxInfo=1/0/N:12,14,13,8,11,6,4,3,5,7,9,10,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1;s1s2s7;s9;s8;s9;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334395 0.000000 4.172040 3.431928 0.000000 5.675952 4.588176 1.545145 0.000000 3.727048 2.946610 1.544955 2.575592 0.000000 6.511769 5.545351 2.579591 1.545180 3.959126 0.000000 2.403008 2.477222 2.580748 3.959844 1.544747 5.160319 0.000000 7.993210 6.833354 3.964420 2.583078 5.158635 1.546024 6.507069 0.000000 1.510540 2.792258 5.279533 6.709123 4.994785 7.388208 3.815226 8.853781 0.000000 1.396959 1.254202 3.173631 4.579438 2.555187 5.582094 1.522978 6.981287 2.482522 0.000000 2.428395 4.195505 6.540074 8.031820 6.143640 8.730161 4.768700 10.228616 1.535600 3.686753 0.000000 8.977047 7.932687 5.155933 3.961215 6.499923 2.576364 7.736671 1.544031 9.718017 8.090874 11.080710 0.000000 2.471276 3.304171 5.237127 6.565842 5.398989 6.930310 4.500127 8.388074 1.534924 3.198368 2.575670 9.041772 0.000000 2.981529 4.590730 7.091914 8.574065 6.368268 9.483510 4.902438 10.947344 2.573959 4.037896 1.542552 11.946542 3.953373 0.000000 4.239618 4.094657 1.110507 2.180336 2.183299 2.812214 2.808519 4.255082 5.425013 3.547399 6.535831 5.278272 5.313001 7.152757 0.000000 3.775635 2.855324 1.108613 2.176081 2.176929 2.803461 2.817068 4.246072 4.632426 2.832799 6.004088 5.266172 4.391280 6.720575 1.780703 0.000000 6.247094 5.320701 2.182106 1.110623 2.809534 2.180573 4.247176 2.812544 7.422629 5.163314 8.655858 4.252545 7.410553 9.074205 2.534745 3.093848 0.000000 5.934159 4.431964 2.177838 1.109921 2.796635 2.180155 4.243869 2.812939 6.857930 4.693406 8.254014 4.250364 6.775582 8.728619 3.094262 2.528384 1.777062 0.000000 4.545303 3.984214 2.180796 2.804811 1.108166 4.250669 2.169739 5.280226 5.914231 3.488219 6.935721 6.685761 6.397211 7.021671 2.540689 3.092716 2.581743 3.118424 0.000000 4.095597 2.681606 2.177419 2.811217 1.106863 4.247175 2.171685 5.280955 5.175138 2.741768 6.415190 6.679856 5.631410 6.562693 3.094985 2.518365 3.147773 2.575665 1.782290 0.000000 6.557292 5.979596 2.810867 2.181975 4.253953 1.110447 5.282491 2.179811 7.493415 5.805227 8.728133 2.803243 6.986239 9.531724 2.586314 3.130109 2.538190 3.097017 4.452658 4.787202 0.000000 6.260479 5.204548 2.806828 2.179566 4.243761 1.110192 5.278928 2.179503 6.935684 5.391493 8.330959 2.801131 6.310918 9.203794 3.136659 2.573303 3.095777 2.533852 4.781570 4.429966 1.776121 0.000000 2.848725 2.988206 3.529029 4.755901 2.187778 6.079846 1.109246 7.337167 4.215357 2.129334 4.951886 8.645569 5.182991 4.732173 3.783276 3.853648 4.884806 4.929602 2.444491 2.549974 6.236467 6.270222 0.000000 2.454132 3.293368 2.816367 4.265557 2.205995 5.288548 1.104728 6.702668 3.947966 2.149300 4.700551 7.827081 4.519530 4.939853 2.590499 3.124883 4.472340 4.793015 2.580464 3.103804 5.176394 5.455397 1.773662 0.000000 8.176460 6.727428 4.247540 2.806553 5.268226 2.177746 6.680115 1.109215 8.965777 7.054044 10.402578 2.182393 8.552831 11.066766 4.784778 4.434686 3.130010 2.579695 5.448222 5.155253 3.093122 2.533269 7.446952 7.046603 0.000000 8.407900 7.345421 4.252733 2.811376 5.279662 2.178788 6.685849 1.109395 9.405391 7.377345 10.724937 2.181997 9.063462 11.343080 4.445845 4.781000 2.584129 3.137355 5.165805 5.468426 2.533037 3.093613 7.421813 6.835687 1.774690 0.000000 2.117593 2.440923 5.507732 6.833308 5.083414 7.602843 4.030541 8.990379 1.107249 2.572453 2.193311 9.920297 2.179790 2.782597 5.858967 4.826834 7.576010 6.802725 6.038721 5.024778 7.861699 7.120351 4.304176 4.437964 8.965884 9.566830 0.000000 2.627262 4.743267 6.548678 8.074155 6.270032 8.687607 4.870357 10.220268 2.161032 4.016010 1.107379 11.008714 2.818560 2.186888 6.356533 6.084772 8.645578 8.440068 6.988383 6.718985 8.544831 8.338247 5.130729 4.547770 10.510272 10.676502 3.092148 0.000000 3.388013 4.860680 7.372143 8.824543 7.071177 9.427731 5.766254 10.911812 2.147438 4.559755 1.108304 11.683548 2.754912 2.185784 7.400746 6.724948 9.523334 9.001167 7.922306 7.272403 9.450419 8.925513 5.986309 5.738306 11.054203 11.483556 2.569911 1.778911 0.000000 10.002126 8.853591 6.097007 4.781729 7.355423 3.540270 8.667405 2.205005 10.750806 9.060494 12.132960 1.105694 10.095438 12.966853 6.268258 6.256546 4.941690 4.940124 7.464461 7.461077 3.819804 3.818175 9.528090 8.800690 2.531475 2.530600 10.906852 12.085430 12.736910 0.000000 8.837304 7.735187 5.311571 4.281996 6.712638 2.842591 7.854558 2.197776 9.418882 7.999692 10.809910 1.106493 8.616601 11.766020 5.497909 5.187443 4.815027 4.470239 7.068276 6.830196 3.165609 2.614166 8.817285 7.980534 2.548103 3.108165 9.594029 10.776984 11.322522 1.787433 0.000000 9.052305 8.280828 5.315101 4.284770 6.721084 2.842960 7.858746 2.198080 9.839916 8.287145 11.121427 1.106583 9.125789 12.026976 5.203010 5.487528 4.476990 4.815423 6.851093 7.070511 2.616701 3.162736 8.795255 7.792980 3.108639 2.548253 10.160440 10.939185 11.743669 1.787410 1.785636 0.000000 3.439514 4.088589 6.247919 7.509850 6.425118 7.795859 5.544784 9.207331 2.177240 4.168862 2.850148 9.777732 1.105567 4.259186 6.365529 5.337820 8.403027 7.649881 7.446897 6.566476 7.888154 7.082915 6.169238 5.608082 9.321985 9.948181 2.543441 3.216166 2.576348 10.815938 9.258308 9.891391 0.000000 2.732500 2.793842 4.537261 5.739069 4.863904 6.040348 4.254342 7.448491 2.183910 2.961967 3.525346 8.094617 1.102841 4.753959 4.750401 3.576655 6.661657 5.879160 5.921799 5.007084 6.199689 5.352396 5.060978 4.416654 7.556746 8.179474 2.500268 3.812769 3.773450 9.127024 7.634743 8.254380 1.787426 0.000000 2.721100 4.009875 5.286634 6.650166 5.593735 6.896096 4.667063 8.395265 2.184289 3.622417 2.826249 8.960424 1.104608 4.283332 5.131751 4.528876 7.438242 7.031217 6.510462 6.021784 6.776287 6.329375 5.417611 4.423146 8.699787 9.030906 3.099799 2.618666 3.083613 10.045527 8.573431 8.910310 1.792179 1.796764 0.000000 3.960503 5.691164 8.074570 9.577852 7.353580 10.467202 5.850510 11.949519 3.530085 5.089425 2.196620 12.924890 4.766019 1.104979 8.053089 7.732549 10.042629 9.778228 7.944609 7.600970 10.453401 10.200196 5.626038 5.773607 12.108678 12.324865 3.810915 2.528309 2.536940 13.958694 12.750321 12.956145 4.953720 5.667629 4.960697 0.000000 3.427971 4.492201 7.375001 8.784552 6.567140 9.750935 5.202684 11.159987 2.849336 4.210974 2.199113 12.202730 4.263686 1.106341 7.593543 6.954948 9.321089 8.799870 7.262221 6.575619 9.919835 9.432015 4.956001 5.459548 11.170075 11.587076 2.608961 3.112498 2.545327 13.190063 11.988401 12.379381 4.442572 4.943607 4.830433 1.786881 0.000000 2.646906 4.335076 6.521253 8.000049 5.663553 9.008248 4.154713 10.455645 2.838360 3.582251 2.189615 11.530180 4.287693 1.103922 6.550543 6.308267 8.391866 8.194556 6.198943 5.926167 9.033050 8.850100 3.846561 4.159300 10.602656 10.758279 3.104065 2.546935 3.104735 12.533823 11.447259 11.591567 4.829857 4.952686 4.531702 1.788190 1.788219 0.000000 C12H24O2 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 0 176.12719999999996 AuxInfo=1/0/N:12,14,13,8,11,6,4,3,5,7,9,10,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1;s1s2s7;s9;s8;s9;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4468426 0.1877459 0.1743209 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= 8778 NPrTT= 43144 LenC2= 7548 LenP2D= 23891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.93D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.879038989119 -621.028567567973 -0.149528578854 -621.129122767143 -0.100555199170 -620.283932102296 0.845190664847 -621.230583360302 -0.946651258006 -621.300074526999 -0.069491166697 -621.311086745601 -0.011012218602 -621.311667399067 -0.000580653466 -621.311716709176 -0.000049310109 -621.311824667107 -0.000107957931 -621.311824272600 0.000000394507 -621.311824919931 -0.000000647331 -621.311825028882 -0.000000108952 -621.311825053093 -0.000000024211 -621.311825055430 -0.000000002338 -621.311825055464 -0.000000000033 -621.311825055481 -0.000000000018 -621.311825055 17 6.180101838670e+02 -3.241823941288e+03 1.104765178560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 939524096 MDV= 781572602 LenX= 781572602 LenY= 781536817 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= 17766 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210838. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.39D-15 1.00D-09 XBig12= 1.24D+02 4.08D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 1.64D+01 1.43D+00. 114 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 4.24D-02 1.89D-02. 113 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 7.14D-06 2.10D-04. 44 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 1.76D-10 1.81D-06. 3 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 7.89D-15 7.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 502 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.486 2.244 131.138 -4.473 0.831 115.101 208.960 11.278 200.087 -13.671 6.787 219.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1800.700S Fri Jan 5 05:11:33 2018 -18.79533 -18.75241 -10.02034 -9.95616 -9.90753 -9.89879 -9.89127 -9.88813 -9.88360 -9.88324 -9.88267 -9.88186 -9.88110 -9.87558 -0.99639 -0.92021 -0.73551 -0.72386 -0.70445 -0.66833 -0.65810 -0.61677 -0.58258 -0.55996 -0.53256 -0.51076 -0.50664 -0.48746 -0.44586 -0.41870 -0.41565 -0.40332 -0.39287 -0.38871 -0.38203 -0.37510 -0.37137 -0.36259 -0.35195 -0.34618 -0.33862 -0.32718 -0.32255 -0.31145 -0.30554 -0.30370 -0.29978 -0.29556 -0.28854 -0.27994 -0.27562 -0.27416 -0.26802 -0.26056 -0.24811 -0.21983 -0.03843 0.05891 0.08083 0.09187 0.09303 0.09391 0.09982 0.11410 0.12201 0.12857 0.13006 0.13775 0.14222 0.14638 0.15126 0.15721 0.15904 0.16234 0.16554 0.17150 0.17692 0.18095 0.18275 0.18638 0.18947 0.19291 0.19734 0.20049 0.20567 0.20881 0.21029 0.21689 0.22594 0.22815 0.24445 0.24629 0.25452 0.25844 0.25906 0.27401 0.28225 0.28327 0.29472 0.29837 0.30223 0.31267 0.31634 0.33103 0.33611 0.34503 0.34657 0.36492 0.36768 0.37161 0.38695 0.39295 0.40605 0.41476 0.42303 0.43321 0.43994 0.44958 0.47620 0.47828 0.49242 0.49974 0.50468 0.51477 0.52476 0.52982 0.55867 0.58000 0.60132 0.65052 0.71174 0.72191 0.77797 0.82129 0.83498 0.85317 0.86032 0.87227 0.88012 0.91140 0.91438 0.95736 0.96188 0.97918 0.99544 1.00598 1.00901 1.01300 1.02608 1.03411 1.05325 1.08502 1.08804 1.09168 1.09406 1.10701 1.11681 1.12327 1.14879 1.15940 1.15966 1.16657 1.18238 1.19711 1.21012 1.24306 1.25136 1.28072 1.33696 1.36651 1.39901 1.50634 1.69908 1.76096 22.40323 22.47627 22.50613 22.57485 22.60176 22.61152 22.63346 22.64484 22.65920 22.66729 22.68151 22.69253 41.52648 41.56476 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.286934 -0.255914 -0.374376 -0.362752 -0.379250 -0.352431 -0.533739 -0.355951 0.058405 0.268490 -0.374897 -0.696022 -0.707415 -0.690423 0.184621 0.215356 0.182957 0.193462 0.201567 0.222161 0.185418 0.189398 0.239370 0.236845 0.196157 0.193669 0.225548 0.210213 0.193255 0.214827 0.210335 0.208948 0.211755 0.249934 0.218923 0.215547 0.208374 0.234570 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 O O C C C C C C C C C C C C -0.286934 -0.255914 0.025601 0.013666 0.044478 0.022384 -0.057524 0.033875 0.283953 0.268490 0.028571 -0.061912 -0.026803 -0.031932 0.00000 3.66776405e-01 4.56467897e-02 -5.81293229e-01 1.66486485e+02 2.24380090e+00 1.31138273e+02 -4.47315276e+00 8.31101705e-01 1.15101492e+02 -16.3828 -9.2936 -7.5959 -6.4818 -0.0003 0.0004 0.0006 21.8428 40.9714 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.9727 21.1901 40.7222 54.3034 62.3724 74.6304 95.6502 110.8795 116.6397 134.5257 154.1840 197.6716 208.9860 222.7019 232.3205 234.6119 250.5073 284.1713 349.8102 386.7575 403.6133 428.4285 472.3502 502.8994 562.1464 644.5566 722.7623 735.7957 744.4891 784.7408 812.1211 835.9907 852.6625 870.6223 893.3858 905.3140 965.2825 981.1969 993.2187 999.9292 1026.2495 1036.4145 1055.1861 1077.3309 1082.4160 1094.5550 1108.9828 1115.5742 1127.5438 1149.8291 1180.2055 1192.1868 1200.2440 1240.3975 1250.1256 1261.4109 1280.4471 1286.3147 1291.7793 1294.1030 1297.1567 1323.9996 1333.3675 1347.4950 1352.6292 1357.9958 1359.9297 1385.2672 1387.9909 1388.7850 1440.8242 1452.6850 1455.5517 1461.7641 1464.2612 1465.9537 1472.4688 1474.8724 1477.2128 1478.6805 1480.9909 1486.9638 1487.7070 1632.9123 2950.7686 2953.7797 2960.3845 2967.2570 2971.0982 2979.3957 2981.3673 2984.2106 2987.1489 2989.8497 2991.9932 3001.0368 3013.1933 3017.2963 3033.5377 3040.1023 3048.5601 3063.1758 3067.8591 3069.7322 3075.8569 3084.8670 3090.4539 3101.1800 3.9563 3.4551 1.5685 4.3915 3.6556 3.5158 2.9152 1.6416 2.0906 2.3000 2.6431 1.9402 1.0630 1.9830 1.1302 1.6882 2.9921 3.9074 3.4063 3.0142 2.5481 2.8367 2.7947 3.2423 3.3627 2.6970 1.0714 1.2867 1.6047 1.3778 1.6946 2.2928 2.0345 1.9197 1.9027 1.6370 1.2752 1.5217 1.4041 2.5515 2.4484 3.1819 2.8745 2.1256 1.9331 2.4525 1.7474 2.2998 2.2228 2.4796 1.9645 1.5155 1.4316 1.3166 1.3223 1.2278 1.1914 1.0651 1.2524 1.2822 1.1349 1.2284 1.4013 1.5726 1.6324 1.7076 1.5863 1.2236 1.2162 1.2151 1.0919 1.0749 1.0783 1.0679 1.0766 1.0567 1.0770 1.0442 1.0425 1.0466 1.0794 1.0543 1.0866 9.4340 1.0587 1.0589 1.0603 1.0590 1.0366 1.0631 1.0398 1.0525 1.0950 1.0402 1.0642 1.0978 1.0867 1.1017 1.1037 1.0993 1.1018 1.0978 1.1007 1.0993 1.0996 1.0988 1.1000 1.1005 0.0003 0.0009 0.0015 0.0076 0.0084 0.0115 0.0157 0.0119 0.0168 0.0245 0.0370 0.0447 0.0274 0.0579 0.0359 0.0547 0.1106 0.1859 0.2456 0.2656 0.2446 0.3068 0.3674 0.4831 0.6261 0.6602 0.3298 0.4104 0.5240 0.4999 0.6585 0.9441 0.8715 0.8573 0.8948 0.7905 0.7000 0.8631 0.8161 1.5031 1.5193 2.0138 1.8857 1.4536 1.3344 1.7312 1.2662 1.6863 1.6650 1.9315 1.6122 1.2691 1.2151 1.1935 1.2176 1.1510 1.1509 1.0384 1.2313 1.2652 1.1251 1.2687 1.4678 1.6824 1.7597 1.8554 1.7285 1.3835 1.3805 1.3808 1.3355 1.3364 1.3461 1.3445 1.3601 1.3379 1.3758 1.3383 1.3403 1.3482 1.3949 1.3734 1.4169 14.8207 5.4312 5.4435 5.4747 5.4935 5.3912 5.5598 5.4454 5.5226 5.7570 5.4788 5.6132 5.8254 5.8134 5.9096 5.9842 5.9861 6.0332 6.0691 6.1036 6.1031 6.1292 6.1607 6.1899 6.2358 0.3909 0.0436 0.0601 1.5441 0.0410 0.8763 0.2485 0.1015 0.7554 0.3689 3.7817 1.0248 0.1718 1.1900 0.2648 2.3616 1.8004 4.3344 5.5481 4.2947 0.4419 1.0517 1.0768 1.1382 5.1450 0.1923 13.9221 0.5442 1.3487 6.3433 16.7809 1.3576 8.1494 20.2678 0.3513 13.2093 8.6008 4.7537 44.3513 15.4452 22.6262 11.5514 2.7183 1.5571 8.2119 208.1876 7.8992 24.9351 18.9007 166.2636 0.8693 27.6903 2.8219 4.7789 3.0563 0.5102 3.8097 1.2517 1.0119 1.9906 3.2895 21.4647 0.0238 27.4668 1.3147 2.5163 0.3116 16.3074 11.2411 22.4208 26.4904 2.5298 6.9605 0.3180 1.7446 13.7888 2.0132 8.3156 12.4442 14.4642 4.6131 10.9940 22.0069 145.4750 0.5676 3.5962 16.6821 109.5134 35.2881 41.1574 36.1395 11.5343 3.1082 34.7718 35.4023 4.1420 6.8122 0.9237 49.1326 14.4405 48.4758 36.3902 103.5350 56.3940 44.8337 26.3930 61.6305 22.7815 8 8 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 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