Gaussian 09 GINC-KIMIK2023 CBGUSER 000239105 EM64L-G09RevD.01 10-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 256.16879999999986 0 1 AuxInfo=1/0/N:14,9,6,17,18,12,13,15,16,19,20,5,7,8,10,11,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:38OOOOCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s7;s2s8;s7;s8;s9;s10;s11;s12;s13;s3s15s17;s4s16s18;s5;s6;s6;s9;s9;s12;s13;s14;s14;s14;s15;s16;s17;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13209.inp" -scrdir="/scratch/" chk=000239105.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 000239105 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 16 16 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 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 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 R38 R39 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 10 35 11 36 19 37 20 38 6 7 8 21 9 22 23 10 12 11 13 14 24 25 15 16 17 26 18 27 28 29 30 19 31 20 32 19 33 20 34 1.3676 1.0097 1.3806 0.989 1.3715 0.9896 1.3692 0.9893 1.5427 1.511 1.5144 1.1313 1.5343 1.1062 1.1082 1.4152 1.4007 1.4087 1.4028 1.5266 1.1077 1.1091 1.4022 1.4 1.394 1.0926 1.3938 1.0926 1.0959 1.0962 1.0958 1.3988 1.0836 1.4025 1.0807 1.4049 1.0857 1.4046 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 19 20 6 6 6 7 7 8 5 5 5 9 9 22 5 5 10 5 5 11 6 6 6 14 14 24 1 1 7 2 2 8 7 7 17 8 8 18 9 9 9 28 28 29 10 10 19 11 11 20 12 12 19 13 13 20 3 3 15 4 4 16 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 35 36 37 38 7 8 21 8 21 21 9 22 23 22 23 23 10 12 12 11 13 13 14 24 25 24 25 25 7 15 15 8 16 16 17 26 26 18 27 27 28 29 30 29 30 30 19 31 31 20 32 32 19 33 33 20 34 34 15 17 17 16 18 18 112.2334 112.299 112.1849 112.5277 114.0336 110.7311 106.5974 109.8048 107.485 107.9147 111.8466 110.634 108.9208 109.9227 109.8104 105.5051 119.7503 122.6348 117.6135 120.497 122.1458 117.3518 111.6321 109.9785 109.796 109.7492 109.8671 105.6446 122.9803 114.4385 122.5788 115.6988 120.9411 123.3597 121.8065 119.2899 118.9021 121.6525 119.0931 119.2539 111.7185 111.0635 111.7109 107.3747 107.4384 107.2981 117.0759 119.8845 123.0389 116.5926 121.6891 121.7178 118.4309 121.8153 119.7538 118.6449 121.6798 119.6743 122.0398 115.4738 122.4864 122.1853 115.4273 122.3874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 36 36 37 37 38 38 7 7 7 8 8 8 21 21 21 6 6 8 8 21 21 6 6 7 7 21 21 5 5 5 22 22 22 23 23 23 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 6 24 24 24 25 25 25 1 1 7 7 2 2 8 8 7 7 26 26 8 8 27 27 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 34 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 11 11 19 19 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 7 15 8 16 15 17 16 18 9 22 23 9 22 23 9 22 23 10 12 10 12 10 12 11 13 11 13 11 13 14 24 25 14 24 25 14 24 25 1 15 1 15 17 26 17 26 2 16 2 16 18 27 18 27 28 29 30 28 29 30 28 29 30 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 3 17 3 17 4 18 4 18 3 15 3 15 4 16 4 16 5.1387 -175.4027 -178.3117 1.4561 0.0262 -179.8985 -0.5368 179.4184 -65.408 57.497 173.0305 170.1591 -66.936 48.5976 53.0291 175.9341 -68.5324 146.5119 -33.919 -88.5608 91.0083 28.5825 -151.8484 -124.2104 56.6611 108.981 -70.1475 -7.8932 172.9782 179.5692 -58.3608 57.4763 56.2612 178.3312 -65.8317 -59.3835 62.6865 178.5237 0.1126 -179.3024 -179.4779 1.1071 179.6245 0.0803 -0.7976 179.6581 -0.6347 179.6037 178.5345 -1.2271 -179.6968 0.5531 1.1486 -178.6015 59.8043 179.6629 -60.5808 -62.3976 57.461 177.2173 -178.1438 -58.2852 61.4712 179.8183 0.0981 -0.7207 179.5591 -179.1763 0.5722 0.5733 -179.6783 0.1383 -179.8188 179.6842 -0.2729 -0.4531 179.9075 179.2966 -0.3428 -179.9086 0.0108 -0.1981 179.7214 -179.8596 0.1883 0.392 -179.5601 -179.802 0.2737 0.156 -179.7683 179.7997 -0.2452 -0.5535 179.4016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 228 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= 12246 NPrTT= 62602 LenC2= 10948 LenP2D= 35322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.90D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00315 0.00415 0.00558 0.01220 0.01344 0.01465 0.01571 0.01973 0.02005 0.02042 0.02056 0.02063 0.02067 0.02070 0.02072 0.02077 0.02093 0.02097 0.02099 0.02104 0.02112 0.02125 0.02132 0.02206 0.03138 0.03534 0.03723 0.04554 0.04782 0.04830 0.05275 0.05498 0.05544 0.06508 0.07432 0.08319 0.08514 0.12191 0.12278 0.14608 0.15670 0.15999 0.15999 0.16000 0.16001 0.16001 0.16008 0.16015 0.16016 0.16068 0.16211 0.18289 0.18732 0.20703 0.21328 0.21902 0.22514 0.22712 0.22727 0.23629 0.24354 0.24881 0.24983 0.25135 0.25362 0.26242 0.28564 0.29173 0.29810 0.30716 0.31345 0.32657 0.32767 0.32853 0.32934 0.33608 0.34066 0.34147 0.34175 0.34502 0.34726 0.35083 0.35234 0.35433 0.35684 0.36104 0.37942 0.38951 0.41807 0.41833 0.43035 0.44275 0.45085 0.45224 0.45248 0.45678 0.45902 0.46282 0.47257 0.49281 0.49589 0.49970 0.50136 0.50961 0.52511 0.57675 0.64270 RFO step: Lambda=-2.73239438D-07. 1 2 0.00129178 0.00000077 0.00000046 0.00000013 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 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 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 2.64130 1.89949 2.69469 1.86491 2.66187 1.86929 2.65529 1.86901 2.94132 2.91237 2.90630 2.09369 2.91909 2.09418 2.09461 2.69962 2.67861 2.67394 2.67986 2.91742 2.09621 2.09100 2.67445 2.66872 2.66105 2.07073 2.66016 2.06884 2.09132 2.08888 2.09149 2.66433 2.07184 2.67304 2.07708 2.67094 2.06576 2.66998 2.06571 1.98209 1.95338 1.92906 1.94425 1.98520 1.94766 1.83655 1.93875 1.87678 1.87089 1.97697 1.93956 1.88469 1.90371 1.90624 1.84790 2.10493 2.13385 2.04435 2.11578 2.13869 2.02846 1.96174 1.90277 1.91249 1.91250 1.91589 1.85536 2.15593 2.01417 2.11288 2.03522 2.09993 2.14801 2.14203 2.07900 2.06200 2.13920 2.07299 2.07100 1.94095 1.94379 1.93787 1.88140 1.87792 1.87903 2.09117 2.06199 2.12995 2.07018 2.10641 2.10655 2.07153 2.12691 2.08471 2.08185 2.12417 2.07716 2.13694 2.04240 2.10383 2.14313 2.04152 2.09853 0.33083 -2.83230 3.10301 -0.04675 -0.01036 3.13659 -0.01505 3.12396 -1.12065 1.02962 3.04913 2.95233 -1.18059 0.83892 0.92903 3.07930 -1.18438 2.56561 -0.58710 -1.50271 1.62777 0.53938 -2.61333 -2.35511 0.81168 1.69276 -1.42363 -0.35292 2.81387 -3.12505 -1.00101 1.02292 0.98823 3.11228 -1.14699 -1.02384 1.10020 3.12413 0.00445 -3.11444 -3.12658 0.03772 3.12784 0.00531 -0.02451 3.13615 -0.00346 -3.13664 3.11445 -0.01873 3.13280 -0.00797 0.01523 -3.12554 1.03344 3.13232 -1.05706 -1.08506 1.01382 3.10763 -3.11646 -1.01758 1.07623 3.13737 0.00941 -0.02518 3.13004 -3.12288 0.00826 0.01000 3.14114 -0.00157 -3.13367 3.12113 -0.01097 -0.00321 3.14117 3.13755 -0.00125 -3.13832 -0.00227 -0.01090 3.12515 -3.14113 0.00312 0.01092 -3.12802 -3.13140 0.01545 0.00094 -3.13541 3.13774 -0.00636 -0.00657 3.13251 0.00016 0.00005 -0.00014 0.00001 0.00002 0.00004 0.00005 0.00004 0.00005 0.00006 -0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00003 0.00003 -0.00006 -0.00004 0.00000 0.00000 -0.00001 -0.00008 -0.00007 -0.00005 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00005 0.00002 -0.00004 -0.00005 0.00003 -0.00005 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00010 -0.00004 -0.00006 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00010 0.00003 -0.00005 0.00006 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 -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 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00018 -0.00014 -0.00037 -0.00003 -0.00013 -0.00003 -0.00008 -0.00002 0.00007 0.00011 0.00010 -0.00002 -0.00004 0.00002 0.00000 0.00005 0.00001 0.00001 -0.00011 -0.00004 0.00001 0.00000 -0.00011 -0.00002 -0.00005 0.00000 0.00000 0.00001 0.00003 0.00002 0.00003 0.00001 0.00005 -0.00002 0.00011 0.00002 0.00003 0.00001 0.00002 -0.00004 0.00004 0.00002 -0.00004 0.00001 -0.00009 -0.00002 0.00016 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00006 0.00001 -0.00005 0.00001 0.00006 -0.00007 -0.00018 0.00006 0.00012 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00006 -0.00010 0.00005 0.00002 0.00020 -0.00022 0.00001 -0.00004 0.00003 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 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0.00011 0.00017 0.00020 0.00022 0.00010 0.00014 0.00016 0.00005 0.00018 -0.00036 -0.00024 -0.00054 -0.00034 0.00009 0.00028 -0.00018 -0.00015 -0.00007 -0.00004 0.00014 0.00013 0.00003 0.00001 0.00026 -0.00004 0.00013 -0.00017 -0.00005 -0.00023 -0.00024 -0.00043 0.00002 0.00030 -0.00001 0.00027 -0.00005 0.00012 -0.00004 0.00013 2.64173 1.89948 2.69416 1.86492 2.66181 1.86934 2.65533 1.86906 2.94147 2.91254 2.90629 2.09373 2.91909 2.09413 2.09463 2.69951 2.67867 2.67396 2.67970 2.91742 2.09622 2.09096 2.67421 2.66858 2.66093 2.07067 2.66015 2.06884 2.09131 2.08884 2.09149 2.66430 2.07189 2.67297 2.07720 2.67092 2.06578 2.66993 2.06571 1.98180 1.95346 1.92881 1.94390 1.98519 1.94748 1.83641 1.93913 1.87677 1.87082 1.97699 1.93968 1.88459 1.90382 1.90610 1.84788 2.10531 2.13368 2.04414 2.11562 2.13871 2.02859 1.96167 1.90275 1.91257 1.91245 1.91588 1.85545 2.15603 2.01391 2.11303 2.03531 2.10012 2.14773 2.14213 2.07902 2.06189 2.13925 2.07300 2.07094 1.94092 1.94373 1.93786 1.88147 1.87789 1.87908 2.09123 2.06200 2.12987 2.07043 2.10627 2.10644 2.07155 2.12694 2.08466 2.08175 2.12411 2.07732 2.13694 2.04254 2.10370 2.14301 2.04170 2.09847 0.33083 -2.83272 3.10445 -0.04473 -0.01094 3.13631 -0.01486 3.12433 -1.12039 1.03013 3.04963 2.95223 -1.18043 0.83906 0.92919 3.07971 -1.18398 2.56457 -0.58779 -1.50369 1.62714 0.53852 -2.61385 -2.35618 0.81054 1.69155 -1.42492 -0.35429 2.81243 -3.12470 -1.00078 1.02328 0.98833 3.11225 -1.14688 -1.02371 1.10021 3.12427 0.00480 -3.11364 -3.12656 0.03819 3.12730 0.00467 -0.02470 3.13584 -0.00277 -3.13655 3.11521 -0.01857 3.13259 -0.00806 0.01496 -3.12569 1.03349 3.13241 -1.05696 -1.08489 1.01403 3.10785 -3.11636 -1.01744 1.07638 3.13742 0.00958 -0.02554 3.12980 -3.12341 0.00792 0.01009 3.14142 -0.00175 -3.13382 3.12106 -0.01101 -0.00307 3.14130 3.13758 -0.00124 -3.13806 -0.00231 -0.01077 3.12498 -3.14118 0.00289 0.01067 -3.12844 -3.13138 0.01575 0.00092 -3.13513 3.13769 -0.00624 -0.00661 3.13265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000028 0.005723 0.001292 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.542586e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 10 35 11 36 19 37 20 38 6 7 8 21 9 22 23 10 12 11 13 14 24 25 15 16 17 26 18 27 28 29 30 19 31 20 32 19 33 20 34 1.3977 1.0052 1.426 0.9869 1.4086 0.9892 1.4051 0.989 1.5565 1.5412 1.5379 1.1079 1.5447 1.1082 1.1084 1.4286 1.4175 1.415 1.4181 1.5438 1.1093 1.1065 1.4153 1.4122 1.4082 1.0958 1.4077 1.0948 1.1067 1.1054 1.1068 1.4099 1.0964 1.4145 1.0991 1.4134 1.0932 1.4129 1.0931 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 11 19 20 6 6 6 7 7 8 5 5 5 9 9 22 5 5 10 5 5 11 6 6 6 14 14 24 1 1 7 2 2 8 7 7 17 8 8 18 9 9 9 28 28 29 10 10 19 11 11 20 12 12 19 13 13 20 3 3 15 4 4 16 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 35 36 37 38 7 8 21 8 21 21 9 22 23 22 23 23 10 12 12 11 13 13 14 24 25 24 25 25 7 15 15 8 16 16 17 26 26 18 27 27 28 29 30 29 30 30 19 31 31 20 32 32 19 33 33 20 34 34 15 17 17 16 18 18 113.5652 111.9206 110.5269 111.3976 113.7437 111.5928 105.2263 111.0821 107.5316 107.1942 113.2721 111.1288 107.9849 109.0744 109.2197 105.8767 120.6035 122.2609 117.1327 121.2255 122.5378 116.2221 112.3996 109.0209 109.5773 109.578 109.7726 106.3046 123.5256 115.4034 121.0593 116.6092 120.317 123.072 122.7292 119.1182 118.1439 122.5671 118.7735 118.6594 111.2082 111.371 111.0317 107.7961 107.5966 107.6605 119.815 118.1431 122.0371 118.6125 120.6884 120.6964 118.6898 121.8631 119.4449 119.2811 121.7061 119.0126 122.4379 117.0206 120.5407 122.7925 116.9703 120.237 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 35 35 36 36 37 37 38 38 7 7 7 8 8 8 21 21 21 6 6 8 8 21 21 6 6 7 7 21 21 5 5 5 22 22 22 23 23 23 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 6 24 24 24 25 25 25 1 1 7 7 2 2 8 8 7 7 26 26 8 8 27 27 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 11 11 19 19 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 7 15 8 16 15 17 16 18 9 22 23 9 22 23 9 22 23 10 12 10 12 10 12 11 13 11 13 11 13 14 24 25 14 24 25 14 24 25 1 15 1 15 17 26 17 26 2 16 2 16 18 27 18 27 28 29 30 28 29 30 28 29 30 19 31 19 31 20 32 20 32 19 33 19 33 20 34 20 34 3 17 3 17 4 18 4 18 3 15 3 15 4 16 4 18.9552 -162.2787 177.7896 -2.6785 -0.5934 179.7136 -0.8624 178.9898 -64.2086 58.993 174.7021 169.1558 -67.6426 48.0665 53.2295 176.431 -67.8599 146.9986 -33.6384 -86.0988 93.2641 30.904 -149.7331 -134.938 46.5059 96.988 -81.568 -20.2209 161.2231 -179.0523 -57.3534 58.6088 56.6215 178.3203 -65.7175 -58.6618 63.0371 178.9993 0.2549 -178.444 -179.1398 2.1613 179.212 0.3044 -1.404 179.6883 -0.1985 -179.7163 178.4446 -1.0732 179.4961 -0.4565 0.8725 -179.0801 59.2116 179.4688 -60.5651 -62.1694 58.0879 178.0539 -178.56 -58.3028 61.6633 179.7581 0.5389 -1.4427 179.3381 -178.9277 0.4732 0.5729 179.9738 -0.09 -179.5461 178.8277 -0.6283 -0.1841 179.9758 179.7685 -0.0715 -179.8125 -0.1301 -0.6247 179.0577 -179.9736 0.1788 0.6255 -179.2221 -179.4159 0.885 0.0536 -179.6455 179.7791 -0.3646 -0.3765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 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0.000000 4.486546 4.714008 6.990641 8.274066 2.807648 2.175669 3.506940 4.164840 1.109268 4.252111 4.959542 4.146253 5.070199 2.182108 5.313171 6.295385 5.238699 6.379443 5.729723 6.900461 2.472326 3.088381 2.521486 0.000000 4.503002 5.375075 5.666409 8.492908 2.825171 2.180821 2.815021 4.292435 1.106510 3.741774 5.381104 2.875543 4.941246 2.182558 4.481642 6.706819 3.797491 6.346285 4.499006 7.109202 3.043434 2.544290 3.092643 1.773138 0.000000 4.649095 5.432651 4.558403 7.078625 2.794816 2.705977 2.172921 3.536304 3.258008 3.426122 4.850653 1.095785 3.514661 4.105512 3.901621 5.863476 2.153915 4.786973 3.412467 5.825847 3.762877 2.105393 3.697846 4.147522 2.813838 0.000000 5.279294 4.580254 6.756951 4.559277 2.792702 2.818568 3.354859 2.168928 4.277648 4.581156 3.402134 3.355792 1.094785 4.998333 5.531819 3.908424 4.554610 2.158334 5.515705 3.419594 3.808553 2.263211 3.014036 4.972181 4.563057 2.846483 0.000000 6.765518 6.435669 8.680823 8.770802 4.279844 2.830343 5.199769 5.220385 2.200979 6.330743 6.236217 5.380875 5.556184 1.106679 7.363051 7.323595 6.563728 6.738827 7.458119 7.534063 4.386317 3.128524 2.605839 2.552113 3.110000 4.838523 5.142135 0.000000 6.769763 7.125324 8.020220 9.993536 4.785026 3.530874 5.244968 6.059010 2.202056 6.209326 7.118137 5.243684 6.535287 1.105390 6.988733 8.359489 6.150974 7.854920 6.957439 8.675349 4.834740 3.799371 3.809115 2.527697 2.530684 4.838394 6.049208 1.787285 0.000000 6.775888 6.940042 7.645203 8.985624 4.293935 2.838309 4.758237 5.327895 2.198816 5.997020 6.582665 4.469686 5.444230 1.106771 6.781899 7.687450 5.474069 6.714098 6.552068 7.733199 4.735209 2.594977 3.170697 3.109074 2.547773 3.752622 4.751778 1.786128 1.785816 0.000000 2.549234 5.151794 2.759292 8.503206 4.740395 5.947171 3.453123 5.400480 6.063365 2.160724 5.598524 3.901906 6.285740 7.508617 1.096371 6.605145 3.456968 7.200486 2.197687 7.340791 4.737173 6.278968 6.834912 6.052973 5.377820 4.997630 6.500666 8.256458 7.834056 7.769696 0.000000 5.018485 2.708133 8.797169 2.746807 4.761498 5.871018 5.520614 3.475320 7.134600 5.592532 2.187904 6.578721 3.912790 8.304342 6.700536 1.099141 7.543114 3.451238 7.590266 2.190049 4.717756 6.301943 5.626938 7.021281 7.564608 6.871170 5.007498 8.173811 9.204993 8.652668 7.025086 0.000000 5.318832 6.971901 2.608367 8.697613 4.782416 5.052825 3.474085 5.512190 5.212311 3.924862 6.587391 2.191602 5.554814 6.056007 3.436085 7.538488 1.093151 6.629416 2.170654 7.547852 5.553299 4.588651 6.114348 5.956697 4.356516 2.502407 5.005651 6.981788 6.483088 5.667891 4.356466 8.434622 0.000000 6.701461 5.320980 8.446915 2.597294 4.781324 5.096446 5.390663 3.471918 6.629538 6.294085 3.895396 5.550443 2.189515 7.311014 7.203921 3.434339 6.547973 1.093125 7.311715 2.165484 5.582327 4.701813 4.948139 7.169326 7.008707 5.201523 2.507447 7.240752 8.396855 7.088273 8.008390 4.344862 6.967243 0.000000 1.005167 1.728421 5.691926 6.177916 2.583777 4.043769 2.625351 2.907227 4.585703 2.021714 2.609262 4.010201 4.242865 6.102006 3.243355 3.815735 4.760129 5.089408 4.442772 4.912066 2.056939 4.783935 4.461695 4.270635 4.577875 4.759791 4.868675 6.422633 6.677110 6.632670 3.519008 4.173100 5.842857 6.134286 0.000000 3.317225 0.986866 7.878446 4.926518 3.835936 5.103266 4.541113 3.263341 5.975364 4.295054 2.014445 5.879934 4.416640 7.307186 5.492556 2.526050 6.812529 4.699517 6.637290 3.930292 3.301548 5.858151 5.011754 5.576962 6.331691 6.387674 5.381287 7.283101 8.017670 7.882176 5.684590 2.345740 7.845006 5.774658 2.391329 0.000000 4.800985 7.282248 0.989186 9.923770 6.246033 7.152331 4.725595 6.950089 7.154519 3.930530 7.445115 4.408653 7.495006 8.377497 2.525518 8.379618 3.244188 8.417420 1.984894 8.825532 6.532127 7.167808 8.184900 7.414722 6.237910 5.359194 7.418776 9.295065 8.616600 8.377372 2.393540 8.932404 3.578657 9.010218 5.720644 7.895971 0.000000 7.030161 4.933710 10.019225 0.989036 6.264751 7.117202 6.979127 4.747213 8.576145 7.294270 3.944020 7.708826 4.420910 9.546708 8.276883 2.546269 8.636829 3.247283 8.894242 1.991631 6.542603 7.227388 6.796469 8.693468 9.032923 7.777570 5.370034 9.348298 10.563332 9.673157 8.709251 2.394744 9.339357 3.570198 6.273747 4.726908 10.269487 0.000000 0.4039346 0.2187364 0.1811893 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= 229 229 229 229 230 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 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= 12246 NPrTT= 62602 LenC2= 10891 LenP2D= 35011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.35D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.804658520491 -919.916055667645 -0.111397147153 -920.169989048306 -0.253933380662 -920.191697108105 -0.021708059799 -920.208871313299 -0.017174205194 -920.210142404794 -0.001271091495 -920.210192191079 -0.000049786284 -920.210202724070 -0.000010532991 -920.210198667200 0.000004056870 -920.210198490696 0.000000176504 -920.210199251829 -0.000000761132 -920.210199595690 -0.000000343862 -920.210199614655 -0.000000018965 -920.210199615563 -0.000000000908 -920.210199615703 -0.000000000140 -920.210199615653 0.000000000050 -920.210199615666 -0.000000000012 -920.210199616 17 9.165801095255e+02 -5.241837767237e+03 1.858595396170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28651676e+00 3.19824518e-02 -1.32826523e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 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 0.020766239 0.008662039 -0.027044613 -0.010800001 0.001792023 -0.030026740 -0.022680812 -0.019838158 0.007262070 0.027962232 -0.013257075 0.003030539 0.001959583 0.004949778 -0.013358616 -0.000479851 0.001741574 -0.003210955 -0.004068670 0.001041549 -0.002532962 0.003144452 -0.000302647 -0.005294581 -0.003615907 -0.002120883 0.000674818 -0.004743671 -0.001848522 0.006366748 0.001020086 0.000101086 0.012234999 0.001785162 0.003630444 0.006785128 -0.004031168 0.002612761 0.006044170 -0.003972723 0.004189181 -0.000822131 0.002681138 0.006136220 0.008953381 -0.006216949 0.003253759 0.009731817 0.000797816 0.000980713 0.002755797 -0.000681783 0.000120020 0.002402880 0.003086941 0.003039367 -0.000035851 -0.004309804 0.002310118 0.001828837 0.003188596 0.002798560 0.014248050 -0.000472320 0.000519282 0.000973775 -0.000307099 -0.000270041 -0.000925471 0.001692739 -0.000208115 -0.001064075 0.001449922 0.000384738 0.000367676 -0.000429754 0.001372151 0.001468056 -0.000608673 0.000230263 0.001471172 0.005917502 0.003339487 -0.001783404 -0.005159066 0.003853985 -0.001280532 0.000049484 -0.001641217 0.006788542 -0.002412452 -0.004647673 -0.005458887 0.006561943 -0.003480149 -0.009176980 -0.002673634 -0.001104032 0.003963133 0.002635042 -0.001278905 0.002512069 -0.005653433 -0.009081319 -0.000644816 -0.001787560 0.000933533 0.000744424 0.000612584 0.001012463 0.000901756 -0.000206131 0.000073643 0.001150776 0.030026740 0.007210701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.222476788875 -920.222493309447 -0.000016520572 -920.222492392773 0.000000916674 -920.222493594300 -0.000001201528 -920.222493602088 -0.000000007788 -920.222493608168 -0.000000006080 -920.222493608506 -0.000000000337 -920.222493608518 -0.000000000012 -920.222493608529 -0.000000000011 -920.222493609 9 9.157059730910e+02 -5.201077070982e+03 1.838691173232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 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 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 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 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 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 1.13224 0.85952 0.93945 0.89978 1.12950 1.27515 1.06862 0.33101 0.48639 0.33635 1.13224 0.85956 0.93445 0.91413 1.17696 1.29722 0.99666 0.45371 0.51893 0.24593 1.13231 0.85944 0.94846 0.89982 1.15214 1.13869 1.16221 0.39683 0.36539 0.38457 1.13231 0.85944 0.94919 0.89870 1.06748 1.23970 1.14640 0.31860 0.45755 0.35881 1.17426 0.81398 0.71097 0.70771 0.84658 0.86488 0.93082 -0.00174 0.06599 0.25509 1.17431 0.81416 0.72289 0.65436 0.89474 0.85758 0.89877 0.14586 0.10606 0.16566 1.17431 0.81394 0.73957 0.42111 0.85443 0.85350 0.89705 0.04781 0.03187 -0.22776 1.17434 0.81387 0.74704 0.41075 0.87749 0.82598 0.89620 -0.07146 0.14162 -0.21553 1.17429 0.81425 0.72231 0.62273 0.88721 0.86911 0.90032 0.14387 0.06356 0.15717 1.17446 0.81389 0.76950 0.36902 0.86538 0.88351 0.77488 0.09973 0.10527 0.06005 1.17446 0.81383 0.76771 0.38486 0.89266 0.86066 0.76976 0.01529 0.13969 -0.00324 1.17437 0.81400 0.74970 0.55399 0.84816 0.85742 0.90938 0.15093 0.18244 0.10848 1.17438 0.81399 0.75247 0.55192 0.89133 0.79425 0.92691 0.08280 0.20530 0.11487 1.17426 0.81435 0.72457 0.68792 0.91727 0.87863 0.90376 0.22884 0.16172 0.21082 1.17425 0.81411 0.73746 0.55598 0.87740 0.87872 0.90391 0.23533 0.24970 0.10023 1.17423 0.81414 0.73345 0.54835 0.89254 0.86801 0.90585 0.18327 0.27398 0.16733 1.17430 0.81414 0.74337 0.54734 0.86910 0.85566 0.91730 0.18140 0.15017 0.16423 1.17431 0.81411 0.74543 0.55406 0.89601 0.82123 0.92095 0.12466 0.20797 0.14772 1.17448 0.81402 0.77566 0.32236 0.77588 0.80764 0.93968 0.07822 0.06669 -0.07295 1.17447 0.81402 0.77567 0.32300 0.76692 0.80662 0.95037 0.01763 0.14013 -0.08180 0.51331 0.24430 0.51686 0.29958 0.51285 0.27737 0.51386 0.29123 0.51344 0.25771 0.51810 0.26146 0.51584 0.25697 0.51103 0.28085 0.51112 0.26944 0.51090 0.27966 0.50930 0.25151 0.51120 0.27373 0.51203 0.24161 0.51073 0.23588 0.45688 0.13332 0.47733 0.14582 0.48561 0.16242 0.48525 0.16076 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 O O 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 -0.458000 -0.529790 -0.439847 -0.428178 -0.368547 -0.434384 0.394171 0.399701 -0.354810 0.084313 0.184324 -0.348873 -0.308218 -0.702148 -0.527098 -0.561146 -0.417019 -0.406467 0.318310 0.312964 0.242390 0.183556 0.209784 0.194903 0.228855 0.220446 0.227189 0.208119 0.219434 0.209444 0.239192 0.215065 0.246360 0.253396 0.409801 0.376855 0.351963 0.353990 0.00000 1.47486325e+00 -5.03635556e-02 -1.21311837e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7487 -0.1280 -3.0834 4.8556 -113.5213 -114.8060 -110.5062 -3.9203 -11.4821 10.2053 -0.5768 -1.8615 2.4383 -3.9203 -11.4821 10.2053 64.3429 -51.1437 -11.5513 -10.6086 -68.0440 -92.5416 54.5480 -5.9574 -23.1811 5.9773 -4662.9793 -2421.1254 -989.2865 -53.0700 16.7333 103.4525 -63.6998 69.4745 -60.3976 -1038.5389 -960.3839 -631.8263 175.8057 91.3504 -60.7045 0 -920.2224936 4.802E-9 4.64E-5 -0.4288007,-1.383996,1.8127967,-2.9146699,-8.5366753,7.5874086 C01 [X(C16H18O4)] 1.4748632 -0.0503636 -1.2131184 @ -0.000012519 -0.000058179 -0.000129378 0.000072677 0.000077019 0.000147467 -0.000006964 -0.000011791 0.000044360 0.000044132 -0.000016540 0.000058950 0.000018940 -0.000069464 0.000059840 0.000014481 0.000022619 0.000053937 -0.000004147 -0.000056170 -0.000121418 0.000049805 0.000004408 0.000017499 -0.000022860 -0.000025237 -0.000020462 -0.000087940 -0.000015399 0.000269257 -0.000028811 -0.000064900 -0.000124349 -0.000045451 -0.000010968 0.000010902 -0.000007414 0.000024295 -0.000037079 -0.000010097 0.000035651 0.000003096 0.000053835 0.000052445 -0.000013602 -0.000044171 0.000051217 0.000085560 0.000027948 0.000016064 -0.000027690 0.000020686 -0.000007365 -0.000006516 0.000006240 0.000030907 -0.000010365 -0.000069510 0.000028688 -0.000014241 0.000006566 0.000022151 -0.000033201 0.000005718 0.000018834 -0.000036364 -0.000006566 0.000011672 -0.000008873 0.000008395 0.000003921 -0.000002293 0.000006239 0.000015444 -0.000004241 -0.000020704 -0.000034526 -0.000010104 0.000005615 -0.000001962 -0.000001713 -0.000010116 -0.000015552 -0.000001259 0.000010843 -0.000019477 -0.000004570 0.000000233 0.000002134 -0.000016249 0.000002570 -0.000002006 -0.000005018 0.000010164 -0.000001245 -0.000009188 0.000001990 0.000005010 -0.000003024 -0.000021627 0.000014710 0.000008515 0.000040674 0.000019256 -0.000032745 -0.000009459 -0.000037683 -0.000004234 0.000002363 -0.000008444 -0.000044208 -0.000001754 0.000000460 -0.000036999 256.16879999999986 AuxInfo=1/0/N:14,9,6,17,18,12,13,15,16,19,20,5,7,8,10,11,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:38OOOOCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s7;s2s8;s7;s8;s9;s10;s11;s12;s13;s3s15s17;s4s16s18;s5;s6;s6;s9;s9;s12;s13;s14;s14;s14;s15;s16;s17;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000239105 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:14,9,6,17,18,12,13,15,16,19,20,5,7,8,10,11,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:38OOOOCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s7;s2s8;s7;s8;s9;s10;s11;s12;s13;s3s15s17;s4s16s18;s5;s6;s6;s9;s9;s12;s13;s14;s14;s14;s15;s16;s17;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14045.inp" -scrdir="/scratch/" chk=000239105-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 000239105 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 16 16 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 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 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| 0.000453 0.000092 0.064418 0.024810 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.541817e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1526.4573949814 236 552 236 73 73 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 0 256.16879999999986 AuxInfo=1/0/N:14,9,6,17,18,12,13,15,16,19,20,5,7,8,10,11,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:38OOOOCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s7;s2s8;s7;s8;s9;s10;s11;s12;s13;s3s15s17;s4s16s18;s5;s6;s6;s9;s9;s12;s13;s14;s14;s14;s15;s16;s17;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.721091 0.000000 4.847994 7.178664 0.000000 6.901940 4.935755 9.587705 0.000000 2.989505 2.851251 5.802052 5.804004 0.000000 4.403460 4.151580 6.571852 6.540549 1.556477 0.000000 2.489997 3.607593 4.261047 6.511582 1.541159 2.594131 0.000000 3.554853 2.417241 6.529641 4.266101 1.537946 2.559249 2.538820 0.000000 4.747489 5.039399 6.601334 8.045789 2.590108 1.544718 3.167177 3.938612 0.000000 1.397714 3.517878 3.751335 6.986289 2.580256 3.855132 1.428579 3.360467 4.201485 0.000000 3.470792 1.425966 7.189777 3.740841 2.573665 3.757980 3.455539 1.414986 4.995195 3.784065 0.000000 3.740815 4.950759 3.694588 7.110154 2.591614 3.029124 1.417462 3.438007 3.475529 2.428376 4.569777 0.000000 4.791640 3.697362 6.951360 3.694759 2.592773 3.065775 3.338307 1.418122 4.588532 4.350226 2.405518 3.736514 0.000000 6.291248 6.397030 7.743588 8.947605 3.964135 2.566533 4.587052 5.117322 1.543834 5.701806 6.233816 4.611335 5.496416 0.000000 2.377759 4.811217 2.470322 7.964062 3.886878 5.006183 2.475881 4.626039 5.181557 1.415256 5.056633 2.806001 5.424717 6.597284 0.000000 4.643217 2.461875 8.140813 2.475503 3.891091 4.935715 4.692732 2.485450 6.282684 4.980493 1.412227 5.658740 2.813720 7.417268 6.129832 0.000000 4.226465 5.948078 2.406417 8.062902 3.898429 4.400974 2.480021 4.680557 4.617833 2.831812 5.669860 1.408167 4.935822 5.682304 2.451687 6.690319 0.000000 5.710019 4.227942 7.919402 2.402372 3.896538 4.415035 4.597340 2.478269 5.952624 5.423627 2.802371 4.988582 1.407693 6.792469 6.434943 2.451520 6.060514 0.000000 3.681759 5.878934 1.408600 8.452306 4.394514 5.219531 2.853467 5.161026 5.349197 2.444377 5.865254 2.427260 5.664011 6.583058 1.409903 6.889467 1.413400 6.707852 0.000000 5.644386 3.742549 8.468515 1.405121 4.400161 5.191232 5.153430 2.862332 6.679466 5.686102 2.430734 5.824157 2.433803 7.649745 6.743186 1.414510 6.851780 1.412891 7.259249 0.000000 2.601559 2.355795 6.224789 6.227350 1.107931 2.134464 2.152066 2.144806 2.716792 2.677720 2.633562 3.415425 3.442827 4.156255 4.063017 4.036204 4.592388 4.609149 4.836426 4.839088 0.000000 5.059122 4.906838 6.470617 6.530715 2.212291 1.108192 2.862603 2.889460 2.175568 4.270249 4.256858 2.795014 2.890863 2.777627 5.249868 5.275772 4.132365 4.222292 5.188549 5.249509 3.076661 0.000000 5.013466 4.150386 7.632303 6.244719 2.171776 1.108422 3.522792 2.686292 2.177621 4.695260 3.695424 4.075267 3.109374 2.796130 5.946651 4.732776 5.468113 4.276954 6.261134 4.962145 2.489897 1.768830 0.000000 4.486546 4.714008 6.990642 8.274066 2.807648 2.175669 3.506940 4.164841 1.109267 4.252112 4.959542 4.146253 5.070199 2.182108 5.313171 6.295385 5.238699 6.379443 5.729724 6.900461 2.472326 3.088380 2.521486 0.000000 4.503001 5.375074 5.666409 8.492908 2.825170 2.180822 2.815020 4.292435 1.106510 3.741774 5.381103 2.875543 4.941246 2.182559 4.481641 6.706818 3.797490 6.346285 4.499005 7.109202 3.043434 2.544290 3.092643 1.773138 0.000000 4.649095 5.432651 4.558403 7.078626 2.794816 2.705977 2.172921 3.536304 3.258009 3.426122 4.850653 1.095784 3.514661 4.105512 3.901620 5.863476 2.153914 4.786973 3.412466 5.825847 3.762877 2.105394 3.697847 4.147522 2.813838 0.000000 5.279294 4.580253 6.756952 4.559277 2.792702 2.818568 3.354860 2.168928 4.277648 4.581157 3.402134 3.355792 1.094784 4.998333 5.531819 3.908423 4.554611 2.158333 5.515705 3.419594 3.808553 2.263211 3.014035 4.972181 4.563057 2.846483 0.000000 6.765518 6.435668 8.680822 8.770802 4.279843 2.830343 5.199768 5.220385 2.200979 6.330742 6.236216 5.380875 5.556184 1.106679 7.363051 7.323595 6.563727 6.738827 7.458118 7.534063 4.386317 3.128523 2.605839 2.552112 3.110000 4.838523 5.142135 0.000000 6.769762 7.125324 8.020220 9.993536 4.785026 3.530874 5.244968 6.059011 2.202056 6.209326 7.118137 5.243684 6.535287 1.105390 6.988733 8.359489 6.150974 7.854920 6.957439 8.675349 4.834740 3.799371 3.809115 2.527696 2.530684 4.838394 6.049208 1.787284 0.000000 6.775887 6.940041 7.645202 8.985625 4.293934 2.838309 4.758237 5.327895 2.198816 5.997020 6.582665 4.469686 5.444230 1.106771 6.781899 7.687450 5.474069 6.714098 6.552067 7.733198 4.735209 2.594977 3.170696 3.109073 2.547773 3.752622 4.751778 1.786128 1.785816 0.000000 2.549235 5.151794 2.759292 8.503207 4.740395 5.947172 3.453123 5.400480 6.063364 2.160723 5.598524 3.901907 6.285740 7.508617 1.096371 6.605145 3.456968 7.200486 2.197687 7.340790 4.737174 6.278969 6.834912 6.052974 5.377820 4.997630 6.500666 8.256458 7.834057 7.769696 0.000000 5.018485 2.708132 8.797169 2.746807 4.761498 5.871017 5.520613 3.475319 7.134599 5.592531 2.187904 6.578721 3.912789 8.304341 6.700536 1.099141 7.543113 3.451238 7.590266 2.190048 4.717755 6.301942 5.626938 7.021281 7.564607 6.871169 5.007497 8.173810 9.204992 8.652667 7.025086 0.000000 5.318833 6.971901 2.608367 8.697613 4.782416 5.052825 3.474086 5.512190 5.212311 3.924863 6.587392 2.191603 5.554814 6.056008 3.436085 7.538488 1.093152 6.629416 2.170654 7.547851 5.553299 4.588652 6.114348 5.956698 4.356517 2.502407 5.005651 6.981788 6.483089 5.667891 4.356466 8.434621 0.000000 6.701462 5.320980 8.446916 2.597294 4.781325 5.096446 5.390663 3.471917 6.629538 6.294086 3.895396 5.550443 2.189515 7.311014 7.203922 3.434339 6.547973 1.093125 7.311715 2.165484 5.582328 4.701813 4.948139 7.169326 7.008707 5.201523 2.507447 7.240752 8.396855 7.088273 8.008391 4.344862 6.967243 0.000000 1.005167 1.728421 5.691927 6.177917 2.583778 4.043770 2.625351 2.907227 4.585703 2.021714 2.609263 4.010202 4.242866 6.102007 3.243355 3.815735 4.760129 5.089408 4.442772 4.912066 2.056939 4.783936 4.461697 4.270636 4.577875 4.759791 4.868675 6.422633 6.677111 6.632670 3.519008 4.173100 5.842858 6.134286 0.000000 3.317225 0.986867 7.878447 4.926519 3.835937 5.103266 4.541113 3.263342 5.975364 4.295054 2.014445 5.879934 4.416641 7.307186 5.492556 2.526051 6.812529 4.699517 6.637290 3.930292 3.301547 5.858151 5.011755 5.576962 6.331690 6.387674 5.381287 7.283101 8.017670 7.882176 5.684590 2.345740 7.845006 5.774659 2.391329 0.000000 4.800985 7.282248 0.989187 9.923771 6.246033 7.152332 4.725596 6.950089 7.154519 3.930530 7.445116 4.408654 7.495007 8.377497 2.525518 8.379619 3.244188 8.417420 1.984894 8.825532 6.532128 7.167809 8.184901 7.414723 6.237910 5.359194 7.418777 9.295065 8.616600 8.377372 2.393540 8.932405 3.578657 9.010219 5.720645 7.895972 0.000000 7.030161 4.933710 10.019225 0.989036 6.264752 7.117202 6.979127 4.747213 8.576145 7.294270 3.944020 7.708825 4.420910 9.546709 8.276883 2.546269 8.636829 3.247284 8.894241 1.991631 6.542603 7.227388 6.796469 8.693469 9.032923 7.777570 5.370034 9.348298 10.563332 9.673158 8.709250 2.394744 9.339357 3.570198 6.273747 4.726908 10.269487 0.000000 C16H18O4 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 0 256.16879999999986 AuxInfo=1/0/N:14,9,6,17,18,12,13,15,16,19,20,5,7,8,10,11,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:38OOOOCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s7;s2s8;s7;s8;s9;s10;s11;s12;s13;s3s15s17;s4s16s18;s5;s6;s6;s9;s9;s12;s13;s14;s14;s14;s15;s16;s17;s18;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4039346 0.2187364 0.1811893 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= 12246 NPrTT= 62602 LenC2= 10891 LenP2D= 35011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.35D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.841290704376 -919.940507631345 -0.099216926968 -920.183345198852 -0.242837567507 -920.206087844747 -0.022742645895 -920.221066514623 -0.014978669876 -920.222439236678 -0.001372722055 -920.222483308872 -0.000044072195 -920.222492533956 -0.000009225083 -920.222451387735 0.000041146221 -920.222451904443 -0.000000516708 -920.222451798840 0.000000105602 -920.222452131854 -0.000000333014 -920.222452143878 -0.000000012024 -920.222452144307 -0.000000000429 -920.222452144563 -0.000000000256 -920.222452144536 0.000000000026 -920.222452145 16 9.157061868042e+02 -5.201077354167e+03 1.838691320237e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729651. 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= 27966 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= 1.19D-14 1.00D-09 XBig12= 3.87D+02 8.78D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 9.21D+01 1.66D+00. 114 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 4.03D-01 6.59D-02. 114 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 2.75D-04 1.03D-03. 75 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 4.09D-08 1.28D-05. 8 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 3.07D-12 2.64D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.38D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 542 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.049 -1.831 164.271 -7.694 -16.201 172.006 382.180 -5.551 268.563 -25.615 -49.728 383.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3384.300S 2018-01-10T19:02:52.000+01:00 -18.82633 -18.80417 -18.78169 -18.76112 -9.98605 -9.98222 -9.95671 -9.95465 -9.92703 -9.92015 -9.91575 -9.91524 -9.90911 -9.90018 -9.89712 -9.89255 -9.89143 -9.88695 -9.88527 -9.87807 -0.99737 -0.98190 -0.95842 -0.94208 -0.79289 -0.76547 -0.73377 -0.69499 -0.69087 -0.67099 -0.66289 -0.63289 -0.60086 -0.58136 -0.55911 -0.54559 -0.53294 -0.51574 -0.51071 -0.50378 -0.49385 -0.44551 -0.43725 -0.42829 -0.42568 -0.41666 -0.40116 -0.39533 -0.38590 -0.37204 -0.36951 -0.36944 -0.36027 -0.35124 -0.34751 -0.33733 -0.33608 -0.33373 -0.32014 -0.31607 -0.31266 -0.30348 -0.29599 -0.28862 -0.28335 -0.27635 -0.27534 -0.27068 -0.25270 -0.22783 -0.20170 -0.19465 -0.17332 -0.04796 -0.03439 -0.02093 -0.00591 0.00278 0.02139 0.04218 0.05783 0.07987 0.08990 0.09663 0.10012 0.11043 0.11455 0.13151 0.13417 0.14154 0.14354 0.15693 0.15751 0.16086 0.16453 0.17765 0.18016 0.18228 0.18517 0.19184 0.19418 0.20558 0.20608 0.20680 0.22035 0.22955 0.23171 0.23988 0.24833 0.25877 0.26551 0.27377 0.28309 0.29043 0.29492 0.29745 0.30350 0.31087 0.31242 0.31563 0.32868 0.33216 0.33620 0.34333 0.34978 0.35889 0.36199 0.36814 0.37580 0.37660 0.38651 0.39081 0.39539 0.39956 0.40344 0.41159 0.41911 0.42970 0.43154 0.43888 0.44939 0.45207 0.45758 0.47408 0.48774 0.49579 0.50208 0.51124 0.51290 0.52849 0.53339 0.54310 0.55626 0.57554 0.57971 0.59190 0.60837 0.62439 0.63578 0.64117 0.64786 0.66684 0.68374 0.68919 0.70662 0.71053 0.71929 0.72761 0.73747 0.74473 0.76949 0.79426 0.80331 0.82875 0.84496 0.84670 0.86297 0.87813 0.88835 0.91299 0.92312 0.93229 0.94285 0.96254 0.97404 0.98410 1.00532 1.00962 1.02104 1.03481 1.04332 1.05690 1.06501 1.07828 1.08792 1.09275 1.10657 1.12440 1.15600 1.18774 1.19080 1.19209 1.21823 1.26339 1.26966 1.28039 1.30021 1.32334 1.40732 1.45164 1.46657 1.51166 1.68600 1.72335 1.74181 1.78574 22.26316 22.37288 22.51473 22.54272 22.55307 22.57739 22.60109 22.62940 22.65453 22.67714 22.68058 22.70821 22.71604 22.72420 22.76968 22.81160 41.48728 41.51442 41.52709 41.57848 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 O O 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 -0.458043 -0.529726 -0.439835 -0.428198 -0.368336 -0.434160 0.394522 0.399374 -0.355026 0.084444 0.184115 -0.349218 -0.308146 -0.702013 -0.527106 -0.561005 -0.417011 -0.406379 0.318226 0.312970 0.242257 0.183491 0.209791 0.194934 0.228892 0.220463 0.227181 0.208090 0.219414 0.209407 0.239205 0.215068 0.246364 0.253370 0.409800 0.376874 0.351962 0.353986 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 O O O O C C C C C C C C C C C C C C C C -0.048243 -0.152852 -0.087872 -0.074212 -0.126079 -0.040877 0.394522 0.399374 0.068801 0.084444 0.184115 -0.128755 -0.080964 -0.065102 -0.287902 -0.345937 -0.170647 -0.153009 0.318226 0.312970 0.00000 -1.58896293e+00 -1.80547398e-01 1.04516264e+00 2.29048530e+02 -1.83082226e+00 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