Gaussian 09 GINC-KIMIK2068 CBGUSER 000179413 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:16,14,17,5,6,9,13,3,15,10,8,11,12,4,7,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35OO1CC3CCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s4;s3;s5s8;s6;s7;s2s7;s10s12;s8;s1s11;s10;s11;s3;s3;s5;s5;s6;s6;s9;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10410.inp" -scrdir="/scratch/" chk=000179413.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179413 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 16 16 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 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 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 (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 1 1 2 3 3 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 14 15 16 16 16 17 17 17 4 15 12 4 8 18 19 7 6 9 20 21 10 22 23 11 12 9 14 24 13 16 15 17 13 25 26 27 28 29 30 31 32 33 34 35 1.3995 1.4084 1.2194 1.4858 1.5102 1.1166 1.1173 1.38 1.55 1.4991 1.1073 1.1097 1.5112 1.1062 1.1086 1.4601 1.4807 1.3433 1.4935 1.0896 1.3468 1.4892 1.3693 1.4747 1.4738 1.0922 1.099 1.1017 1.0982 1.0634 1.0993 1.1072 1.097 1.0967 1.1003 1.1091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 8 8 18 1 1 3 6 6 6 9 9 20 5 5 5 10 10 22 4 4 11 3 3 9 5 5 8 6 6 13 7 7 15 2 2 7 10 10 12 8 8 8 26 26 27 1 1 11 10 10 10 30 30 31 11 11 11 33 33 34 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 15 8 18 19 18 19 19 3 7 7 9 20 21 20 21 21 10 22 23 22 23 23 11 12 12 9 14 14 8 24 24 13 16 16 15 17 17 7 13 13 12 25 25 26 27 28 27 28 28 11 29 29 30 31 32 31 32 32 33 34 35 34 35 35 106.5625 113.7178 108.3588 109.0775 111.0334 109.8882 104.3248 109.9192 109.9398 140.1409 109.919 109.3145 109.5169 110.6982 111.3407 105.9634 110.0558 109.4159 109.6067 111.5602 110.4789 105.6232 106.6174 130.8706 122.4774 120.1227 114.8797 124.9857 124.3741 114.1416 121.1139 119.4768 115.9621 124.4305 106.8104 125.6773 127.5092 121.2022 123.4935 115.293 125.1613 120.6279 113.9523 112.5053 111.1764 111.4935 106.9667 107.3206 107.0866 110.0657 113.0981 136.8352 111.143 112.2932 112.0579 105.8034 107.5969 107.6171 112.7061 111.3477 110.7499 107.8406 107.5524 106.3529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 4 4 8 8 18 18 19 19 4 4 18 18 19 19 1 1 3 3 9 9 9 20 20 20 21 21 21 6 6 20 20 21 21 5 5 22 22 23 23 4 4 12 12 4 4 11 11 3 3 14 14 3 3 3 9 9 9 6 6 16 16 6 6 6 13 13 13 7 7 17 17 7 7 7 15 15 15 2 2 7 7 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 4 4 15 15 4 4 4 4 4 4 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 14 14 14 14 14 14 13 13 13 13 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 13 13 13 13 3 7 11 29 1 7 1 7 1 7 9 14 9 14 9 14 11 12 11 12 10 22 23 10 22 23 10 22 23 8 24 8 24 8 24 13 16 13 16 13 16 15 17 15 17 2 13 2 13 5 24 5 24 26 27 28 26 27 28 12 25 12 25 30 31 32 30 31 32 1 29 1 29 33 34 35 33 34 35 10 25 10 25 179.5971 -0.4501 0.665 -179.6286 160.5216 -19.4091 -75.5025 104.5668 37.4898 -142.4409 111.8943 -66.9146 -10.6209 170.5703 -125.5188 55.6724 0.0859 -177.7675 -179.9835 2.1631 -53.8946 -176.8145 67.8018 -175.587 61.493 -53.8907 68.7284 -54.1916 -169.5753 92.9056 -80.1509 -146.2314 40.7122 -28.6336 158.31 77.2089 -98.8202 -161.1394 22.8315 -43.967 140.004 0.3225 179.7123 178.3984 -2.2117 147.4896 -31.3308 -30.0719 151.1076 -167.0985 5.4981 11.5825 -175.8209 -176.3034 63.7459 -55.6732 4.9541 -114.9966 125.5844 -164.8099 8.9873 10.8609 -175.3419 -63.6578 178.0391 56.7694 120.5338 2.2306 -119.0391 -0.611 179.7837 -179.9862 0.4085 154.1382 -84.5217 33.5995 -26.5981 94.742 -147.1368 -41.8028 144.0363 136.9874 -37.1735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8955 LenP2D= 30005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.62D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00148 0.00557 0.00767 0.00856 0.00899 0.01193 0.01308 0.01413 0.01517 0.01540 0.01634 0.01867 0.02164 0.02279 0.02632 0.03321 0.03628 0.04017 0.04453 0.04583 0.05115 0.05469 0.05815 0.06672 0.06965 0.07020 0.07199 0.07386 0.07416 0.07420 0.07512 0.07892 0.08664 0.08835 0.10474 0.11201 0.12686 0.13866 0.14684 0.15555 0.15881 0.15898 0.15964 0.16001 0.16013 0.16030 0.16042 0.16106 0.16163 0.16268 0.18821 0.21243 0.22425 0.23024 0.23543 0.24093 0.24390 0.24686 0.24982 0.25046 0.26243 0.27545 0.28843 0.30609 0.31195 0.31786 0.31883 0.32256 0.32603 0.32731 0.32746 0.32878 0.32908 0.33004 0.33041 0.33295 0.33566 0.33651 0.33724 0.33802 0.33859 0.33979 0.34037 0.34322 0.34677 0.34935 0.35015 0.35176 0.36503 0.37578 0.39536 0.41266 0.44007 0.47436 0.50714 0.54490 0.58837 0.84039 RFO step: Lambda=-1.39275622D-07. 1 2 3 0.00121375 0.00000168 0.00000000 0.00000163 0.00000020 0.00000020 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 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 2.66404 2.67114 2.41752 2.87115 2.88456 2.09539 2.09591 2.65592 3.01189 2.85154 2.09066 2.08766 2.87164 2.09042 2.09092 2.77735 2.82935 2.58078 2.86558 2.08285 2.60043 2.85620 2.60293 2.84515 2.79648 2.07148 2.08163 2.09066 2.09399 2.05217 2.09514 2.08009 2.09349 2.08627 2.08873 2.08353 1.87276 2.00414 1.89973 1.84905 1.91236 1.93747 1.85435 1.95773 1.89646 2.42836 1.90979 1.87290 1.89990 1.94639 1.95930 1.87291 1.92872 1.88923 1.88030 1.94572 1.93451 1.88319 1.87126 2.26088 2.14791 2.08441 2.01713 2.18105 2.21393 1.99791 2.04696 2.05059 2.04373 2.17746 1.85637 2.21829 2.20836 2.08696 2.15663 2.03916 2.21149 2.05771 2.00155 1.96801 1.94861 1.91827 1.88426 1.88126 1.85894 1.92764 2.01905 2.33649 1.91303 1.95838 1.93485 1.86742 1.85907 1.92715 1.93558 1.94079 1.93256 1.88993 1.90679 1.85589 -3.12009 -0.00908 0.02085 -3.12241 2.70298 -0.39432 -1.42955 1.75634 0.55818 -2.53912 1.98264 -1.12363 -0.16126 3.01566 -2.20396 0.97295 -0.00498 -3.06210 3.09331 0.03619 -1.03928 3.10862 1.07647 3.12941 0.99414 -1.03802 1.10774 -1.02754 -3.05970 1.64635 -1.25144 -2.56748 0.81792 -0.46500 2.92039 1.36346 -1.62423 -2.81791 0.47758 -0.71981 2.57568 0.01744 3.13985 3.08131 -0.07946 2.53152 -0.57951 -0.51376 2.65840 -2.82155 0.07025 0.28117 -3.11022 -3.13430 1.02389 -1.03495 0.04483 -2.08016 2.14418 -2.81487 0.14817 0.15984 3.12288 -1.36867 2.84240 0.67866 1.93921 -0.13291 -2.29664 -0.02353 3.12014 3.13710 -0.00242 -3.08725 -0.98321 1.07610 0.03145 2.13549 -2.08839 -0.62901 2.68620 2.48068 -0.48730 0.00003 0.00000 -0.00004 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00007 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00011 -0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00005 0.00006 0.00004 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 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 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00009 -0.00014 0.00001 0.00004 0.00003 0.00004 0.00025 -0.00004 0.00001 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0.00104 0.00049 0.00044 0.00110 0.00105 -0.00035 -0.00018 -0.00018 -0.00050 -0.00033 -0.00033 -0.00047 -0.00030 -0.00030 0.00035 0.00034 0.00054 0.00052 0.00070 0.00068 0.00026 0.00042 0.00000 0.00016 0.00026 0.00041 -0.00047 -0.00011 -0.00043 -0.00008 -0.00108 -0.00075 -0.00113 -0.00080 0.00026 0.00025 -0.00074 -0.00075 0.00002 0.00018 0.00012 0.00099 0.00114 0.00109 0.00015 0.00036 -0.00003 0.00018 0.00356 0.00320 0.00350 0.00371 0.00335 0.00365 0.00026 0.00020 -0.00008 -0.00015 0.00243 0.00267 0.00254 0.00285 0.00309 0.00296 0.00054 0.00033 0.00020 -0.00001 2.66409 2.67111 2.41743 2.87095 2.88459 2.09543 2.09592 2.65593 3.01226 2.85145 2.09066 2.08766 2.87157 2.09040 2.09090 2.77747 2.82953 2.58070 2.86545 2.08285 2.60039 2.85619 2.60290 2.84501 2.79653 2.07150 2.08167 2.09071 2.09397 2.05217 2.09515 2.08007 2.09353 2.08629 2.08872 2.08358 1.87280 2.00415 1.89989 1.84913 1.91240 1.93733 1.85421 1.95771 1.89642 2.42844 1.90974 1.87303 1.89961 1.94647 1.95937 1.87295 1.92844 1.88914 1.88031 1.94578 1.93478 1.88323 1.87127 2.26077 2.14802 2.08438 2.01706 2.18112 2.21405 1.99772 2.04703 2.05072 2.04362 2.17741 1.85635 2.21796 2.20871 2.08700 2.15667 2.03908 2.21167 2.05769 2.00142 1.96805 1.94850 1.91845 1.88419 1.88121 1.85894 1.92765 2.01893 2.33660 1.91303 1.95839 1.93492 1.86770 1.85898 1.92688 1.93582 1.94089 1.93259 1.88993 1.90657 1.85572 -3.12086 -0.00942 0.02088 -3.12232 2.70273 -0.39519 -1.42962 1.75565 0.55804 -2.53987 1.98277 -1.12259 -0.16136 3.01646 -2.20383 0.97399 -0.00449 -3.06166 3.09441 0.03725 -1.03963 3.10844 1.07628 3.12892 0.99380 -1.03835 1.10727 -1.02785 -3.06000 1.64671 -1.25110 -2.56694 0.81844 -0.46430 2.92107 1.36372 -1.62381 -2.81791 0.47774 -0.71955 2.57610 0.01697 3.13975 3.08087 -0.07954 2.53044 -0.58026 -0.51488 2.65760 -2.82128 0.07050 0.28042 -3.11098 -3.13428 1.02407 -1.03483 0.04583 -2.07902 2.14527 -2.81472 0.14852 0.15981 3.12306 -1.36512 2.84559 0.68216 1.94292 -0.12956 -2.29299 -0.02326 3.12034 3.13702 -0.00257 -3.08481 -0.98054 1.07864 0.03430 2.13858 -2.08543 -0.62847 2.68653 2.48088 -0.48731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000017 0.007279 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.669513e-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 1 1 2 3 3 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 14 15 16 16 16 17 17 17 4 15 12 4 8 18 19 7 6 9 20 21 10 22 23 11 12 9 14 24 13 16 15 17 13 25 26 27 28 29 30 31 32 33 34 35 1.4098 1.4135 1.2793 1.5193 1.5264 1.1088 1.1091 1.4054 1.5938 1.509 1.1063 1.1047 1.5196 1.1062 1.1065 1.4697 1.4972 1.3657 1.5164 1.1022 1.3761 1.5114 1.3774 1.5056 1.4798 1.0962 1.1016 1.1063 1.1081 1.086 1.1087 1.1007 1.1078 1.104 1.1053 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 8 8 18 1 1 3 6 6 6 9 9 20 5 5 5 10 10 22 4 4 11 3 3 9 5 5 8 6 6 13 7 7 15 2 2 7 10 10 12 8 8 8 26 26 27 1 1 11 10 10 10 30 30 31 11 11 11 33 33 34 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 15 8 18 19 18 19 19 3 7 7 9 20 21 20 21 21 10 22 23 22 23 23 11 12 12 9 14 14 8 24 24 13 16 16 15 17 17 7 13 13 12 25 25 26 27 28 27 28 28 11 29 29 30 31 32 31 32 32 33 34 35 34 35 35 107.3013 114.8289 108.8468 105.9428 109.5699 111.0089 106.2465 112.1699 108.6592 139.135 109.4226 107.3093 108.8563 111.52 112.2595 107.3097 110.5075 108.2448 107.7332 111.4817 110.8395 107.899 107.2151 129.5387 123.0664 119.4277 115.5733 124.9647 126.8488 114.4716 117.2821 117.4903 117.097 124.7592 106.362 127.0986 126.5294 119.5741 123.5658 116.8352 126.7092 117.8982 114.6803 112.7587 111.647 109.9086 107.9603 107.7882 106.5092 110.4454 115.6832 133.8712 109.6084 112.2071 110.8589 106.9954 106.5166 110.4178 110.9006 111.199 110.7277 108.2848 109.2512 106.3349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 4 4 8 8 18 18 19 19 4 4 18 18 19 19 1 1 3 3 9 9 9 20 20 20 21 21 21 6 6 20 20 21 21 5 5 22 22 23 23 4 4 12 12 4 4 11 11 3 3 14 14 3 3 3 9 9 9 6 6 16 16 6 6 6 13 13 13 7 7 17 17 7 7 7 15 15 15 2 2 7 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 4 4 15 15 4 4 4 4 4 4 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 14 14 14 14 14 14 13 13 13 13 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 13 13 13 3 7 11 29 1 7 1 7 1 7 9 14 9 14 9 14 11 12 11 12 10 22 23 10 22 23 10 22 23 8 24 8 24 8 24 13 16 13 16 13 16 15 17 15 17 2 13 2 13 5 24 5 24 26 27 28 26 27 28 12 25 12 25 30 31 32 30 31 32 1 29 1 29 33 34 35 33 34 35 10 25 10 -178.7679 -0.5203 1.1945 -178.9007 154.8691 -22.5927 -81.9072 100.6309 31.9811 -145.4808 113.5969 -64.3793 -9.2392 172.7845 -126.2778 55.746 -0.2854 -175.4454 177.2338 2.0738 -59.5466 178.111 61.677 179.3022 56.9598 -59.4742 63.4686 -58.8739 -175.3079 94.3291 -71.7021 -147.1055 46.8632 -26.6426 167.3261 78.1206 -93.0616 -161.4543 27.3636 -41.242 147.5758 0.999 179.9004 176.5459 -4.5528 145.0454 -33.2032 -29.436 152.3154 -161.6627 4.025 16.1096 -178.2027 -179.5822 58.6646 -59.2983 2.5688 -119.1845 122.8526 -161.2804 8.4894 9.1579 178.9277 -78.4191 162.8573 38.8846 111.1084 -7.6151 -131.5878 -1.348 178.7711 179.7425 -0.1385 -176.8861 -56.3337 61.6561 1.802 122.3544 -119.6558 -36.0395 153.9078 142.1324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:16,14,17,5,6,9,13,3,15,10,8,11,12,4,7,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35OO1CC3CCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s4;s3;s5s8;s6;s7;s2s7;s10s12;s8;s1s11;s10;s11;s3;s3;s5;s5;s6;s6;s9;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.578802 0.000000 2.362847 4.607286 0.000000 1.399513 3.620198 1.485782 0.000000 6.036863 5.231045 3.882860 4.718014 0.000000 6.352125 4.511470 4.552628 4.966659 1.550018 0.000000 2.276030 2.355951 2.694396 1.379997 4.966644 4.802025 0.000000 3.698422 4.410129 1.510191 2.508644 2.515130 3.358060 3.213370 0.000000 4.710152 4.936946 2.474161 3.481186 1.499110 2.496634 4.024092 1.343342 0.000000 5.539064 3.019448 4.162759 4.155454 2.508593 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2.481757 2.517601 0.000000 6.465330 4.985630 4.684206 5.121289 2.199733 1.106469 5.001887 3.820518 2.762319 2.174811 6.375331 4.154730 2.675002 4.707847 7.082252 3.463749 7.153430 4.523636 5.701000 2.490608 3.103916 1.788942 0.000000 4.865143 5.515252 2.645356 3.720705 2.206752 2.923468 4.366477 2.111844 1.102199 3.527634 5.727546 4.330995 3.285905 3.527675 5.914844 4.862688 6.956851 2.244513 3.459220 2.505429 3.120360 3.894625 2.712903 0.000000 4.247809 3.321268 3.075008 2.960873 3.203241 2.623514 2.693581 2.862483 2.647821 2.122931 4.008003 2.178577 1.096182 3.841798 4.710622 3.528785 4.882079 3.053445 4.181255 4.003755 3.910748 3.660023 2.414951 2.607000 0.000000 5.314769 4.665733 3.534469 4.176049 2.772296 3.692236 4.457882 2.192096 2.727555 3.448210 5.726025 4.113668 3.785130 1.101553 6.118505 3.560620 6.752798 4.345208 3.845525 3.646193 2.080504 4.236083 4.559936 3.817353 4.233350 0.000000 3.910057 3.441039 2.855649 2.885454 3.828233 4.309982 2.993360 2.182009 3.280402 3.495651 4.083266 2.938827 3.248505 1.106330 4.501178 3.662033 5.096919 3.883893 3.175955 4.860911 3.493893 5.065548 5.013573 4.179269 3.784683 1.785768 0.000000 4.325014 5.181801 2.834162 3.554737 4.006811 5.044880 4.249825 2.161412 3.281177 4.705761 5.284657 4.511322 4.553887 1.108091 5.290398 5.024217 6.504276 3.798510 2.636867 4.795197 3.605625 5.783716 5.699814 4.156494 4.788947 1.785241 1.774421 0.000000 2.123173 5.228903 4.537768 3.272490 8.048802 8.104244 3.358751 5.776456 6.823859 7.121784 2.269341 4.764569 5.857087 6.044549 1.085964 7.780564 3.056179 4.908836 4.518179 8.951793 8.320798 9.130851 8.131248 6.865176 5.752346 7.084070 5.450838 6.108312 0.000000 7.403678 3.594271 6.270135 6.087626 4.160242 2.997957 5.284159 5.241358 4.981538 2.153689 6.378104 3.828084 3.215249 5.067087 7.520194 1.108702 6.563477 6.716494 7.172386 4.923292 4.025073 2.788899 3.727754 5.611068 4.121550 4.624705 4.757588 6.129194 8.568221 0.000000 6.123922 2.302472 5.284272 4.908695 4.226003 3.516525 4.056936 4.399904 4.614526 2.180290 5.060092 2.716400 2.718042 3.923891 6.170998 1.100738 5.294498 5.957018 6.061701 5.228704 3.942178 3.767286 4.326022 5.388453 3.802017 3.688564 3.330350 4.913631 7.188755 1.776027 0.000000 6.982433 3.962306 5.530937 5.649609 3.204484 2.733406 5.170308 4.255180 4.103461 2.168900 6.408150 3.955368 3.337956 3.777795 7.345243 1.107827 6.897553 6.119582 6.271035 4.030442 2.669697 2.624911 3.786056 4.982947 4.206571 3.093048 3.670377 4.756105 8.401877 1.776195 1.813762 0.000000 4.089873 4.101514 5.973670 4.455094 8.526189 8.099355 3.551598 6.777180 7.664201 6.803448 2.161387 4.271523 5.626736 6.850263 2.720581 7.139807 1.104009 6.428089 6.340607 9.535215 8.740936 8.963300 8.179509 7.824890 5.857970 7.670172 5.959336 7.244582 2.785418 7.657915 6.365001 7.974511 0.000000 4.364211 2.997986 5.644189 4.203240 7.516268 6.827999 2.981754 6.212133 6.841531 5.530566 2.166111 3.189725 4.385263 6.445056 3.306706 5.931908 1.105308 5.988875 6.299015 8.494596 7.825684 7.627912 6.830287 6.956303 4.649391 7.126309 5.604195 7.086860 3.830746 6.296791 5.279393 6.891862 1.790598 0.000000 4.346320 2.618067 5.639115 4.208628 7.534800 7.032239 3.005171 6.053229 6.915936 5.605973 2.158117 3.194089 4.647143 5.869218 3.285251 5.657699 1.102557 6.278913 6.119004 8.601665 7.598461 7.780136 7.301408 7.283209 5.186371 6.518728 4.862773 6.391894 3.801964 6.155187 4.772894 6.469102 1.799205 1.767156 0.000000 0.7614346 0.3789811 0.2851144 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= 203 203 204 204 204 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8930 LenP2D= 29743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.44D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 203 203 203 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -731.439971248975 -731.462305539772 -0.022334290797 -731.659844546433 -0.197539006661 -730.462467182487 1.197377363946 -731.677018127120 -1.214550944633 -731.794541511431 -0.117523384311 -731.798687306634 -0.004145795203 -731.799600032831 -0.000912726197 -731.799879398859 -0.000279366028 -731.799891114894 -0.000011716035 -731.799968178421 -0.000077063527 -731.799968434089 -0.000000255668 -731.799969055942 -0.000000621853 -731.799969414767 -0.000000358825 -731.799969468026 -0.000000053259 -731.799969471985 -0.000000003959 -731.799969472208 -0.000000000223 -731.799969472264 -0.000000000056 -731.799969472291 -0.000000000027 -731.799969472 19 7.290465090220e+02 -4.179445089828e+03 1.481062911558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.62087888e-01 -5.82841631e-01 -3.16523219e-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 8 8 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 0.003860525 0.000733104 0.000464547 0.021258969 0.063067236 0.045002785 -0.011377067 -0.014763317 -0.005992832 0.000908726 -0.017590849 -0.002290946 -0.010818321 -0.012434685 0.005097351 -0.003074850 0.012130134 -0.008836663 0.009694877 0.005759857 -0.001967030 0.010081505 -0.011845632 -0.001219987 -0.020533636 -0.003273934 -0.002535208 -0.020865004 0.013901458 -0.002027151 0.000007743 -0.005686663 0.003296045 -0.020684198 -0.052598827 -0.037714889 0.013652198 -0.001950751 -0.013937331 -0.003730311 0.007324242 0.009039821 -0.007939383 -0.003301020 -0.000386127 0.013486689 0.007330705 0.015809341 0.004754351 0.020987643 0.006806461 -0.001799743 0.002560535 0.003406492 0.002439482 0.005838471 -0.000804730 -0.000082121 0.001677881 -0.000689065 0.000202465 0.001542520 -0.003037229 0.000302967 -0.000089509 0.001992254 0.001654594 -0.002807218 0.000078154 0.005755142 -0.001077138 -0.006450325 -0.002969812 -0.003940540 -0.000909022 -0.000984816 0.000193420 0.001493250 0.002813165 0.001107940 0.002371627 0.002620628 -0.005017786 0.001620755 0.017787261 -0.001526027 -0.000360786 -0.004813371 0.002538563 -0.002174233 -0.003270726 -0.001624412 -0.001881010 -0.007037431 -0.003555332 0.003749635 0.004958089 -0.002318611 -0.000156033 0.001225125 0.002386847 -0.004001031 0.002516289 -0.003678304 -0.002856892 0.063067236 0.012414758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -731.816436367956 -731.816461275554 -0.000024907597 -731.816460846489 0.000000429065 -731.816461349979 -0.000000503490 -731.816461370729 -0.000000020750 -731.816461376374 -0.000000005645 -731.816461376697 -0.000000000323 -731.816461376692 0.000000000004 -731.816461376720 -0.000000000028 -731.816461377 9 7.281016151292e+02 -4.139705684000e+03 1.461776843782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825411 -18.738483 -9.981234 -9.970374 -9.942984 -9.927216 -9.919681 -9.918716 -9.914943 -9.912943 -9.911828 -9.910862 -9.900622 -9.897417 -9.891702 -9.887230 -9.884943 -1.013335 -0.929431 -0.766392 -0.742936 -0.741404 -0.708497 -0.674611 -0.655729 -0.634382 -0.622647 -0.613649 -0.572344 -0.559509 -0.502042 -0.493907 -0.478060 -0.466047 -0.438453 -0.432503 -0.410109 -0.402393 -0.401777 -0.392767 -0.389554 -0.380885 -0.366279 -0.359580 -0.356243 -0.354854 -0.349636 -0.344464 -0.334639 -0.330563 -0.329567 -0.324172 -0.320270 -0.313011 -0.304516 -0.301296 -0.293290 -0.234242 -0.225149 -0.206301 -0.199714 -0.187546 -0.088342 -0.031044 -0.024789 -0.001184 0.057897 0.073861 0.075263 0.086252 0.093858 0.101340 0.109392 0.113686 0.117509 0.124391 0.128373 0.139546 0.141484 0.146089 0.155724 0.159248 0.161683 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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 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 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 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 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 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 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 1.13240 0.85925 0.95750 0.89734 0.99892 1.20318 1.21445 0.16548 0.35555 0.45478 1.13254 0.85915 0.97309 0.88003 1.26985 1.08426 1.00909 0.42816 0.29416 0.31595 1.17422 0.81413 0.72172 0.72097 0.87308 0.89536 0.92863 0.11424 0.18497 0.22452 1.17451 0.81382 0.76823 0.39573 0.77188 0.89124 0.82777 -0.07797 -0.02812 0.21948 1.17431 0.81419 0.72592 0.65730 0.90006 0.83121 0.92280 0.17105 0.09396 0.20038 1.17432 0.81415 0.72491 0.69420 0.89459 0.84939 0.91066 0.16452 0.12468 0.20608 1.17429 0.81383 0.74003 0.53338 0.89531 0.89162 0.83999 -0.02412 -0.05477 0.25260 1.17447 0.81398 0.75580 0.37921 0.87737 0.77823 0.88814 -0.05325 0.13459 -0.21930 1.17442 0.81403 0.74722 0.52983 0.88127 0.79947 0.90773 0.06250 0.22777 0.18037 1.17453 0.81397 0.76260 0.41210 0.91398 0.76417 0.84056 -0.09777 0.08771 -0.09732 1.17438 0.81395 0.75357 0.38103 0.88432 0.91523 0.79053 -0.12120 -0.09509 0.21232 1.17459 0.81369 0.78406 0.40657 0.90059 0.82581 0.75220 0.10401 0.08794 0.11883 1.17437 0.81387 0.75004 0.54752 0.90362 0.83142 0.88710 0.00969 0.23610 0.21562 1.17418 0.81426 0.72067 0.74726 0.93583 0.92480 0.87318 0.24683 0.21661 0.16144 1.17441 0.81410 0.76235 0.52172 0.85933 0.82970 0.87120 0.16104 0.09212 0.25328 1.17418 0.81428 0.72293 0.74227 0.95117 0.90261 0.88341 0.26463 0.19557 0.17659 1.17417 0.81433 0.72311 0.71913 0.91171 0.88392 0.94149 0.20163 0.17681 0.23861 0.50933 0.24336 0.50645 0.25462 0.51220 0.26381 0.51473 0.27512 0.51323 0.26499 0.51280 0.26156 0.51672 0.26450 0.51618 0.23921 0.51276 0.26716 0.50775 0.23726 0.50720 0.26691 0.51226 0.21589 0.50418 0.25706 0.50408 0.20906 0.50870 0.28169 0.51105 0.27835 0.50712 0.26078 0.50480 0.23081 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 O O 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 -0.238843 -0.246277 -0.651843 0.243426 -0.491185 -0.557500 -0.062165 0.470751 -0.324618 0.425471 0.290969 0.031709 -0.369351 -0.815074 -0.339255 -0.827644 -0.784915 0.247311 0.238927 0.223991 0.210155 0.221780 0.225640 0.218780 0.244612 0.220088 0.254999 0.225885 0.271855 0.238763 0.286859 0.209612 0.210602 0.232099 0.264385 0.00000 -8.59641624e-01 -5.96072872e-01 -3.44299789e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1850 -1.5151 -0.8751 2.7992 -88.3862 -108.3660 -100.4904 -2.6510 -0.7515 -2.0264 10.6947 -9.2851 -1.4096 -2.6510 -0.7515 -2.0264 34.4851 -2.9415 -23.3864 -1.7376 17.9228 -8.1304 -6.8480 -4.3693 -9.4060 -6.6076 -3084.4796 -1594.2493 -464.2745 -3.1740 30.5472 11.7362 -87.7461 36.0384 -66.4637 -839.0403 -655.5365 -334.6707 -16.1609 -0.0222 22.5573 0 -731.8164614 5.161E-9 3.508E-5 7.9512489,-6.9032608,-1.047988,-1.9709257,-0.5587357,-1.5065515 C01 [X(C15H18O2)] -0.8596416 -0.5960729 -0.3442998 @ 0.000036086 -0.000033896 0.000023793 -0.000037569 -0.000039843 0.000004578 0.000060243 0.000038665 -0.000063080 -0.000068471 -0.000022423 0.000097435 -0.000009215 -0.000089121 0.000013364 0.000011426 0.000091704 -0.000059357 0.000010317 -0.000058709 -0.000074981 -0.000064015 -0.000038039 0.000018829 0.000008224 0.000015244 0.000030248 0.000003929 0.000003124 -0.000041333 0.000132672 -0.000018304 -0.000023318 0.000006630 0.000132002 0.000074437 -0.000045707 -0.000009753 0.000003616 -0.000004323 -0.000015073 -0.000041090 -0.000061252 0.000019714 0.000021263 0.000014145 0.000002365 -0.000004533 -0.000065186 -0.000010250 -0.000000310 -0.000004661 0.000000693 -0.000002583 -0.000011404 -0.000001447 -0.000002123 0.000006804 0.000003001 -0.000016136 0.000006634 0.000023154 -0.000009587 0.000005779 0.000000252 0.000002509 0.000003283 -0.000003799 0.000001211 0.000010143 0.000012826 -0.000019344 0.000016240 -0.000003225 -0.000000643 -0.000019206 0.000005920 0.000002604 0.000007658 0.000017247 -0.000005702 -0.000000892 0.000000744 0.000007949 0.000016637 -0.000024267 0.000011462 -0.000010721 0.000010635 -0.000016135 -0.000001728 -0.000002018 0.000010869 0.000010479 -0.000007048 0.000014079 0.000018926 0.000006692 0.000016485 0.000005743 0.000004595 0.000011333 0.000012354 -0.000011361 0.000014192 212.15929999999992 AuxInfo=1/0/N:16,14,17,5,6,9,13,3,15,10,8,11,12,4,7,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35OO1CC3CCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s4;s3;s5s8;s6;s7;s2s7;s10s12;s8;s1s11;s10;s11;s3;s3;s5;s5;s6;s6;s9;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000179413 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,14,17,5,6,9,13,3,15,10,8,11,12,4,7,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35OO1CC3CCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s4;s3;s5s8;s6;s7;s2s7;s10s12;s8;s1s11;s10;s11;s3;s3;s5;s5;s6;s6;s9;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25510.inp" -scrdir="/scratch/" chk=000179413-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179413 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 16 16 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 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 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 (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| 0.000341 0.000078 0.060946 0.022399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.569246e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1218.0107447988 206 480 206 62 62 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 35 35 35 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 0 212.15929999999992 AuxInfo=1/0/N:16,14,17,5,6,9,13,3,15,10,8,11,12,4,7,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35OO1CC3CCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s4;s3;s5s8;s6;s7;s2s7;s10s12;s8;s1s11;s10;s11;s3;s3;s5;s5;s6;s6;s9;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.618685 0.000000 2.431527 4.662191 0.000000 1.409752 3.678321 1.519346 0.000000 6.131290 5.265975 3.923955 4.790858 0.000000 6.415831 4.577087 4.572873 5.016029 1.593822 0.000000 2.287029 2.401866 2.741069 1.405450 5.034869 4.850372 0.000000 3.761229 4.469764 1.526446 2.566351 2.571733 3.445249 3.286555 0.000000 4.812993 5.012054 2.498723 3.559360 1.508969 2.533133 4.115484 1.365687 0.000000 5.664146 3.083806 4.268778 4.276291 2.558606 1.519608 3.768156 3.313744 2.983960 0.000000 2.292485 2.992638 3.831921 2.314739 6.504104 6.269998 1.469711 4.634865 5.545105 5.106110 0.000000 3.753109 1.279295 3.511481 2.626049 4.417855 3.876594 1.497225 3.420920 3.934132 2.553042 2.608247 0.000000 4.482146 2.433086 3.444877 3.144316 3.213982 2.476557 2.536135 2.968577 2.959427 1.376086 3.865879 1.479831 0.000000 4.241914 4.316699 2.574465 3.176168 3.158539 4.015711 3.631460 1.516401 2.556982 3.599010 4.846502 3.615916 3.516026 0.000000 1.413507 4.275432 3.657104 2.273905 7.004972 7.027295 2.279886 4.804090 5.827117 6.038074 1.377412 3.712855 4.781444 5.103504 0.000000 6.502414 3.068878 5.295113 5.175712 3.450600 2.585732 4.490616 4.228336 4.120257 1.511436 5.671633 3.128874 2.559225 3.965149 6.721002 0.000000 3.752437 3.015678 5.279234 3.778097 7.519814 7.037187 2.663887 5.921675 6.746723 5.715058 1.505588 3.196708 4.568695 5.995201 2.575438 6.044947 0.000000 2.868038 5.293278 1.108830 2.150897 4.067084 4.665099 3.308907 2.166430 2.579184 4.601521 4.341808 4.050549 3.739762 3.508993 4.097828 5.832236 5.770648 0.000000 2.455684 5.442363 1.109108 2.112880 4.678665 5.527146 3.454405 2.184966 3.267829 5.247449 4.291522 4.394099 4.487181 2.828103 3.812410 6.145453 5.777620 1.774192 0.000000 6.976415 6.328295 4.667048 5.684329 1.106331 2.193970 6.029158 3.408254 2.173875 3.489501 7.495197 5.456536 4.174299 4.084146 7.928967 4.360528 8.540320 4.623358 5.352459 0.000000 6.440183 5.309513 4.296559 5.119480 1.104742 2.213339 5.316107 2.790210 2.181831 2.820618 6.755312 4.642374 3.650580 2.808665 7.281371 3.231733 7.728318 4.676521 4.907024 1.780934 0.000000 7.479660 5.221022 5.629847 6.073174 2.206337 1.106203 5.828303 4.406358 3.475708 2.182674 7.220892 4.720912 3.389015 4.773627 8.048229 2.690449 7.878859 5.746316 6.544293 2.481758 2.517601 0.000000 6.465330 4.985630 4.684206 5.121289 2.199733 1.106469 5.001887 3.820518 2.762319 2.174811 6.375331 4.154731 2.675002 4.707847 7.082252 3.463750 7.153431 4.523636 5.700999 2.490608 3.103916 1.788943 0.000000 4.865143 5.515251 2.645355 3.720705 2.206752 2.923468 4.366476 2.111844 1.102199 3.527634 5.727546 4.330995 3.285904 3.527675 5.914844 4.862687 6.956851 2.244513 3.459219 2.505429 3.120360 3.894625 2.712902 0.000000 4.247809 3.321267 3.075008 2.960873 3.203240 2.623515 2.693580 2.862483 2.647820 2.122931 4.008003 2.178577 1.096183 3.841798 4.710622 3.528785 4.882079 3.053444 4.181254 4.003755 3.910747 3.660023 2.414951 2.607000 0.000000 5.314769 4.665733 3.534469 4.176048 2.772296 3.692236 4.457882 2.192096 2.727555 3.448210 5.726025 4.113669 3.785130 1.101553 6.118505 3.560620 6.752799 4.345208 3.845525 3.646194 2.080505 4.236083 4.559936 3.817353 4.233350 0.000000 3.910057 3.441039 2.855649 2.885454 3.828233 4.309982 2.993360 2.182009 3.280401 3.495651 4.083266 2.938827 3.248505 1.106331 4.501178 3.662033 5.096919 3.883893 3.175955 4.860911 3.493894 5.065548 5.013573 4.179268 3.784682 1.785768 0.000000 4.325014 5.181801 2.834163 3.554737 4.006811 5.044880 4.249826 2.161412 3.281177 4.705762 5.284658 4.511323 4.553887 1.108091 5.290399 5.024217 6.504276 3.798510 2.636867 4.795197 3.605625 5.783716 5.699814 4.156494 4.788946 1.785240 1.774421 0.000000 2.123173 5.228903 4.537769 3.272491 8.048802 8.104245 3.358752 5.776456 6.823859 7.121784 2.269341 4.764569 5.857087 6.044549 1.085964 7.780565 3.056179 4.908836 4.518179 8.951793 8.320798 9.130852 8.131248 6.865176 5.752346 7.084070 5.450838 6.108313 0.000000 7.403678 3.594271 6.270135 6.087626 4.160242 2.997957 5.284159 5.241358 4.981537 2.153688 6.378104 3.828085 3.215249 5.067088 7.520194 1.108702 6.563478 6.716494 7.172386 4.923292 4.025074 2.788898 3.727755 5.611068 4.121550 4.624706 4.757588 6.129194 8.568221 0.000000 6.123923 2.302472 5.284273 4.908696 4.226003 3.516525 4.056936 4.399904 4.614526 2.180291 5.060092 2.716401 2.718042 3.923892 6.170999 1.100737 5.294498 5.957018 6.061701 5.228704 3.942179 3.767286 4.326023 5.388453 3.802018 3.688564 3.330350 4.913631 7.188756 1.776027 0.000000 6.982433 3.962306 5.530937 5.649609 3.204484 2.733407 5.170308 4.255180 4.103460 2.168901 6.408150 3.955369 3.337956 3.777795 7.345243 1.107827 6.897554 6.119582 6.271035 4.030442 2.669697 2.624910 3.786057 4.982947 4.206571 3.093049 3.670377 4.756105 8.401878 1.776195 1.813762 0.000000 4.089873 4.101514 5.973672 4.455095 8.526189 8.099356 3.551598 6.777181 7.664201 6.803448 2.161388 4.271523 5.626736 6.850263 2.720582 7.139808 1.104009 6.428089 6.340608 9.535216 8.740937 8.963300 8.179510 7.824890 5.857971 7.670173 5.959336 7.244582 2.785418 7.657915 6.365002 7.974512 0.000000 4.364211 2.997987 5.644190 4.203240 7.516268 6.828000 2.981754 6.212133 6.841531 5.530566 2.166110 3.189724 4.385264 6.445056 3.306706 5.931909 1.105308 5.988875 6.299015 8.494597 7.825685 7.627913 6.830288 6.956303 4.649391 7.126309 5.604195 7.086861 3.830746 6.296791 5.279393 6.891863 1.790597 0.000000 4.346319 2.618067 5.639116 4.208628 7.534799 7.032239 3.005171 6.053229 6.915936 5.605972 2.158117 3.194089 4.647143 5.869218 3.285252 5.657699 1.102557 6.278913 6.119004 8.601665 7.598461 7.780135 7.301408 7.283208 5.186371 6.518728 4.862772 6.391894 3.801965 6.155187 4.772893 6.469102 1.799206 1.767155 0.000000 C15H18O2 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 0 212.15929999999992 AuxInfo=1/0/N:16,14,17,5,6,9,13,3,15,10,8,11,12,4,7,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35OO1CC3CCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;;s5;s4;s3;s5s8;s6;s7;s2s7;s10s12;s8;s1s11;s10;s11;s3;s3;s5;s5;s6;s6;s9;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7614346 0.3789811 0.2851144 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= 9591 NPrTT= 48616 LenC2= 8930 LenP2D= 29743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.44D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -731.468179265433 -731.224386942929 0.243792322504 -731.519387947893 -0.295001004963 -731.768086857123 -0.248698909231 -731.801251574962 -0.033164717838 -731.814594084539 -0.013342509577 -731.815863417058 -0.001269332519 -731.816170259478 -0.000306842421 -731.816190310132 -0.000020050654 -731.816194014139 -0.000003704007 -731.816468821382 -0.000274807243 -731.816469474180 -0.000000652798 -731.816469332984 0.000000141196 -731.816469795866 -0.000000462882 -731.816469828700 -0.000000032834 -731.816469832836 -0.000000004136 -731.816469833338 -0.000000000502 -731.816469833405 -0.000000000067 -731.816469833398 0.000000000007 -731.816469833 19 7.281016369231e+02 -4.139705551574e+03 1.461776700019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 402653184 MDV= 175201260 LenX= 175201260 LenY= 175158383 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748205. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.93D-15 1.00D-09 XBig12= 4.08D+02 8.61D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.93D-15 1.00D-09 XBig12= 1.77D+02 2.06D+00. 105 vectors produced by pass 2 Test12= 8.93D-15 1.00D-09 XBig12= 4.45D-01 5.88D-02. 105 vectors produced by pass 3 Test12= 8.93D-15 1.00D-09 XBig12= 1.27D-04 8.84D-04. 60 vectors produced by pass 4 Test12= 8.93D-15 1.00D-09 XBig12= 1.40D-08 1.07D-05. 7 vectors produced by pass 5 Test12= 8.93D-15 1.00D-09 XBig12= 1.07D-12 8.03D-08. 2 vectors produced by pass 6 Test12= 8.93D-15 1.00D-09 XBig12= 7.53D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 489 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.476 -6.692 164.953 7.545 6.124 115.598 387.471 -19.083 334.474 28.173 26.614 211.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2568.200S Sat Oct 7 20:49:19 2017 -18.82541 -18.73848 -9.98123 -9.97038 -9.94298 -9.92721 -9.91968 -9.91873 -9.91494 -9.91294 -9.91182 -9.91085 -9.90063 -9.89741 -9.89171 -9.88723 -9.88495 -1.01334 -0.92943 -0.76639 -0.74294 -0.74141 -0.70850 -0.67461 -0.65573 -0.63439 -0.62265 -0.61365 -0.57234 -0.55951 -0.50204 -0.49391 -0.47806 -0.46605 -0.43845 -0.43250 -0.41011 -0.40240 -0.40178 -0.39277 -0.38955 -0.38088 -0.36628 -0.35958 -0.35624 -0.35486 -0.34964 -0.34446 -0.33464 -0.33057 -0.32957 -0.32417 -0.32027 -0.31301 -0.30452 -0.30130 -0.29329 -0.23424 -0.22514 -0.20631 -0.19971 -0.18755 -0.08834 -0.03104 -0.02479 -0.00118 0.05789 0.07386 0.07526 0.08625 0.09385 0.10133 0.10940 0.11368 0.11751 0.12439 0.12838 0.13954 0.14148 0.14609 0.15573 0.15925 0.16168 0.16911 0.17425 0.17884 0.18442 0.18642 0.18879 0.19539 0.19943 0.20007 0.20406 0.21154 0.22557 0.23651 0.24467 0.24530 0.25261 0.26357 0.27272 0.27749 0.28662 0.29323 0.30387 0.30860 0.31545 0.32302 0.33290 0.33752 0.34335 0.34970 0.35491 0.36452 0.37214 0.37874 0.38640 0.38675 0.39114 0.40463 0.40840 0.42194 0.43317 0.43968 0.45166 0.46550 0.47833 0.48299 0.49061 0.49372 0.49625 0.51061 0.51405 0.52560 0.54325 0.55633 0.56360 0.57079 0.58028 0.60327 0.61341 0.63816 0.65269 0.66437 0.67815 0.71867 0.73208 0.77189 0.79230 0.80230 0.83359 0.85567 0.87961 0.88041 0.89838 0.91889 0.92854 0.93363 0.94202 0.96108 0.97303 0.98443 0.99978 1.03067 1.04798 1.06414 1.07568 1.08591 1.09251 1.10744 1.12032 1.12859 1.14321 1.14873 1.15236 1.18050 1.20025 1.21740 1.23151 1.26803 1.28151 1.31143 1.32426 1.34275 1.35613 1.41539 1.45049 1.71636 1.74003 22.32182 22.45528 22.48186 22.52172 22.59205 22.59874 22.62130 22.63276 22.64221 22.65927 22.66061 22.68605 22.73388 22.74893 22.77672 41.51598 41.57131 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 O O 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 -0.238810 -0.246294 -0.651859 0.243341 -0.490807 -0.557326 -0.062169 0.470774 -0.324886 0.425036 0.291060 0.031704 -0.368966 -0.815123 -0.339255 -0.827582 -0.784924 0.247305 0.238918 0.223928 0.210023 0.221768 0.225598 0.218868 0.244518 0.220114 0.255003 0.225917 0.271847 0.238767 0.286836 0.209607 0.210605 0.232083 0.264381 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 O O C C C C C C C C C C C C C C C -0.238810 -0.246294 -0.165637 0.243341 -0.056856 -0.109961 -0.062169 0.470774 -0.106018 0.425036 0.291060 0.031704 -0.124448 -0.114089 -0.067408 -0.092371 -0.077855 0.00000 -8.16764017e-01 -6.85378878e-01 -2.73500550e-01 2.19476157e+02 -6.69176433e+00 1.64952914e+02 7.54468320e+00 6.12375481e+00 1.15598221e+02 -9.9872 -6.9792 0.0004 0.0007 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