Gaussian 09 GINC-KIMIK2072 CBGUSER 000138458 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17059999999992 0 1 AuxInfo=1/0/N:11,6,16,17,12,14,13,15,7,9,8,10,3,4,5,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:35OCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s12s14;s13s15;s3;s3;s6;s6;s1;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22427.inp" -scrdir="/scratch/" chk=000138458.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138458 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 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 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 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 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 2 22 3 4 5 6 18 19 7 9 8 10 11 20 21 12 23 13 24 14 25 15 26 27 28 29 16 30 17 31 16 32 17 33 34 35 1.4405 0.9728 1.5596 1.5376 1.5357 1.5381 1.0976 1.099 1.3725 1.3724 1.3735 1.3733 1.522 1.0952 1.0955 1.3949 1.0852 1.3948 1.0852 1.3949 1.0822 1.395 1.0842 1.0946 1.0947 1.0946 1.3947 1.0861 1.3948 1.086 1.3949 1.0862 1.3949 1.0862 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 6 6 18 2 2 7 2 2 8 3 3 3 11 11 20 4 4 12 5 5 13 4 4 14 5 5 15 6 6 6 27 27 28 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 3 4 5 4 5 5 6 18 19 18 19 19 7 9 9 8 10 10 11 20 21 20 21 21 12 23 23 13 24 24 14 25 25 15 26 26 27 28 29 28 29 29 16 30 30 17 31 31 16 32 32 17 33 33 14 34 34 15 35 35 108.2505 105.1356 106.4844 110.119 114.173 110.5944 110.1037 114.2905 111.1017 109.1852 107.585 106.7921 107.5996 118.3281 118.3423 123.3297 118.3958 118.4113 123.1929 111.2167 110.5047 110.3886 108.5259 108.6883 107.4076 118.3357 122.4696 119.1933 118.4026 122.4872 119.1098 118.3289 124.8176 116.853 118.3942 123.6712 117.9344 111.0431 110.9811 110.2287 108.3477 108.0494 108.0844 119.9998 120.0063 119.9939 120.0044 120.0042 119.9913 120.0042 120.0496 119.9461 120.0077 120.0237 119.9685 120.0017 119.999 119.9993 119.9982 120.0005 120.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 1 1 1 4 4 4 5 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 18 18 18 19 19 19 2 2 9 9 2 2 7 7 2 2 10 10 2 2 8 8 3 3 3 20 20 20 21 21 21 4 4 23 23 5 5 24 24 4 4 25 25 5 5 26 26 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 3 4 5 6 18 19 6 18 19 6 18 19 7 9 7 9 7 9 8 10 8 10 8 10 11 20 21 11 20 21 11 20 21 12 23 12 23 14 25 14 25 13 24 13 24 15 26 15 26 27 28 29 27 28 29 27 28 29 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 14 34 14 34 15 35 15 35 12 34 12 34 13 35 13 35 70.3859 -51.1098 -170.4602 60.5081 -177.5233 -59.0057 176.8429 -61.1886 57.329 -58.3275 63.6411 -177.8413 -59.3651 120.6176 -174.9147 5.068 59.9953 -120.022 177.1187 -2.8975 -67.1146 112.8692 59.9968 -120.0193 -175.4323 63.9656 -54.7033 60.6921 -59.91 -178.5789 -54.5822 -175.1844 66.1467 179.9851 0.4156 0.0033 -179.5662 -179.9843 0.2776 -0.0026 -179.7407 179.9919 0.2276 0.0088 -179.7554 -179.9856 -0.1835 -0.0026 179.7996 60.6027 -59.9787 -179.6899 -177.6362 61.7823 -57.9289 -61.1216 178.297 58.5858 -0.0015 -179.9115 179.5824 -0.3276 -0.0117 -179.9422 179.7607 -0.1699 0.0 -179.9353 179.759 -0.1763 -0.0008 179.9389 -179.8144 0.1253 -0.0009 -179.998 179.9091 -0.088 0.0087 -179.9708 179.9392 -0.0402 0.0017 179.9988 179.937 -0.0659 -0.0023 179.9771 -179.942 0.0374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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= 8927 LenP2D= 29586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.49D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00263 0.00292 0.00474 0.00612 0.00939 0.01507 0.01548 0.02144 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02208 0.02217 0.02233 0.02287 0.02321 0.02328 0.02332 0.02406 0.03459 0.03626 0.04728 0.04831 0.05370 0.05544 0.05562 0.07849 0.08127 0.08342 0.08575 0.12127 0.12346 0.14342 0.15809 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16010 0.16038 0.16055 0.16385 0.17681 0.19021 0.21637 0.21881 0.21994 0.22004 0.22033 0.22073 0.22992 0.23678 0.25834 0.26021 0.26814 0.28524 0.29293 0.30233 0.31885 0.33820 0.34026 0.34216 0.34226 0.34274 0.34290 0.34380 0.35245 0.35252 0.35266 0.35275 0.35276 0.35282 0.35373 0.35389 0.35483 0.36178 0.37736 0.42365 0.42494 0.43271 0.43836 0.45224 0.46423 0.46511 0.46580 0.49157 0.49816 0.50092 0.50905 0.52954 RFO step: Lambda=-2.92894209D-07. 1 2 3 0.00160915 0.00000119 0.00000000 0.00000071 0.00000036 0.00000036 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 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 2.81885 1.87249 2.94560 2.92065 2.90994 2.91618 2.09474 2.09892 2.68618 2.67690 2.67930 2.67431 2.91658 2.09076 2.09091 2.66325 2.06984 2.66754 2.07276 2.67467 2.06805 2.67229 2.06550 2.09184 2.09178 2.08879 2.67617 2.07099 2.67397 2.07118 2.66763 2.07119 2.67079 2.07151 2.07078 2.07098 1.87465 1.89710 1.88299 1.84564 1.97296 1.92722 1.93260 1.99375 1.90277 1.89402 1.89936 1.90541 1.86424 2.05734 2.15624 2.06957 2.08582 2.11844 2.07855 1.95402 1.91093 1.90296 1.91375 1.92236 1.85727 2.10963 2.07065 2.10290 2.10474 2.09005 2.08821 2.10558 2.10073 2.07687 2.09993 2.07335 2.10987 1.94292 1.94179 1.93958 1.87817 1.87930 1.87910 2.09682 2.09225 2.09411 2.09716 2.09066 2.09533 2.09984 2.08903 2.09432 2.10170 2.08751 2.09397 2.08493 2.09949 2.09877 2.08427 2.09861 2.10030 1.23757 -0.90773 -2.97628 0.99211 3.12089 -1.13797 3.08224 -1.07217 0.95216 -1.02509 1.10369 3.12802 -0.88934 2.24274 -2.98755 0.14453 1.12271 -2.02840 2.96038 -0.21122 -1.27361 1.83798 0.92513 -2.24647 -3.06261 1.09439 -0.93105 1.08993 -1.03626 -3.06170 -0.93878 -3.06497 1.19278 3.13040 -0.01307 -0.00216 3.13755 -3.13036 0.01001 0.00165 -3.14116 3.10639 -0.05615 -0.00588 3.11476 -3.11111 0.03912 0.00060 -3.13236 1.05650 -1.03827 -3.13197 -3.10212 1.08629 -1.00741 -1.06393 3.12448 1.03078 0.00116 3.13998 -3.13852 0.00030 0.00542 3.13792 -3.11525 0.01725 -0.00014 -3.14146 -3.14054 0.00133 0.00518 -3.13802 3.13796 -0.00524 0.00039 3.14030 -3.13843 0.00148 0.00038 3.13662 -3.13209 0.00415 -0.00089 -3.14080 3.14042 0.00051 -0.00566 3.14129 3.13755 0.00131 0.00003 0.00007 -0.00005 0.00004 0.00010 0.00000 -0.00001 0.00003 -0.00002 0.00005 0.00001 0.00008 0.00008 0.00001 0.00000 0.00005 0.00001 0.00004 0.00002 0.00004 0.00002 0.00006 -0.00003 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 0.00002 0.00002 0.00006 0.00000 -0.00001 0.00007 0.00000 -0.00001 -0.00005 -0.00006 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00008 0.00012 -0.00004 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 -0.00003 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00004 -0.00002 -0.00001 0.00002 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 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 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00020 0.00001 -0.00015 0.00004 0.00012 0.00006 0.00002 0.00000 0.00003 0.00003 0.00009 0.00003 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00006 0.00003 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00005 0.00000 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00029 0.00028 0.00006 0.00029 -0.00036 0.00011 -0.00034 -0.00015 0.00010 0.00005 0.00009 0.00001 -0.00009 0.00010 -0.00010 0.00000 -0.00008 0.00018 -0.00010 0.00006 -0.00007 -0.00007 0.00003 0.00004 0.00001 0.00001 0.00003 -0.00004 0.00008 -0.00003 -0.00005 -0.00001 -0.00010 0.00011 0.00004 -0.00010 0.00006 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00003 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00080 0.00102 0.00124 0.00120 0.00129 0.00126 0.00125 0.00134 0.00131 0.00063 0.00071 0.00069 -0.00089 -0.00130 -0.00106 -0.00147 -0.00068 -0.00110 0.00076 0.00103 0.00132 0.00158 0.00070 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0.00196 0.00179 0.00191 0.00199 0.00182 0.00194 0.00111 0.00094 0.00106 -0.00111 -0.00078 -0.00117 -0.00084 -0.00056 -0.00022 -0.00167 -0.00080 -0.00117 -0.00030 -0.00185 -0.00097 -0.00062 -0.00050 -0.00066 -0.00051 -0.00040 -0.00055 -0.00064 -0.00053 -0.00068 0.00023 0.00029 -0.00008 -0.00003 -0.00025 -0.00033 0.00009 0.00000 0.00088 0.00066 0.00003 -0.00020 -0.00068 -0.00115 0.00018 -0.00029 0.00005 0.00004 0.00006 -0.00006 -0.00007 -0.00005 0.00001 0.00000 0.00002 0.00004 -0.00002 -0.00002 -0.00008 -0.00017 -0.00024 0.00005 -0.00002 -0.00004 -0.00006 0.00004 0.00002 -0.00025 -0.00028 0.00023 0.00021 0.00000 -0.00016 0.00007 -0.00009 0.00011 0.00027 0.00017 0.00033 0.00000 0.00016 0.00001 0.00017 0.00011 -0.00006 0.00013 -0.00004 2.81875 1.87257 2.94551 2.92092 2.91022 2.91623 2.09468 2.09902 2.68607 2.67697 2.67926 2.67441 2.91685 2.09078 2.09093 2.66342 2.06985 2.66768 2.07279 2.67481 2.06806 2.67247 2.06542 2.09190 2.09184 2.08888 2.67618 2.07104 2.67394 2.07124 2.66770 2.07123 2.67088 2.07155 2.07084 2.07104 1.87482 1.89721 1.88305 1.84631 1.97277 1.92718 1.93207 1.99353 1.90284 1.89403 1.89931 1.90556 1.86431 2.05733 2.15619 2.06963 2.08559 2.11873 2.07850 1.95385 1.91093 1.90310 1.91375 1.92234 1.85733 2.10963 2.07083 2.10272 2.10482 2.09015 2.08802 2.10556 2.10088 2.07675 2.09993 2.07350 2.10973 1.94290 1.94176 1.93956 1.87821 1.87933 1.87911 2.09679 2.09227 2.09412 2.09713 2.09069 2.09533 2.09979 2.08910 2.09430 2.10168 2.08760 2.09391 2.08497 2.09943 2.09878 2.08429 2.09856 2.10032 1.23525 -0.90992 -2.97823 0.99407 3.12268 -1.13606 3.08423 -1.07035 0.95410 -1.02398 1.10463 3.12908 -0.89045 2.24196 -2.98872 0.14369 1.12215 -2.02862 2.95871 -0.21202 -1.27478 1.83768 0.92329 -2.24744 -3.06322 1.09389 -0.93170 1.08941 -1.03665 -3.06225 -0.93942 -3.06549 1.19209 3.13063 -0.01278 -0.00224 3.13753 -3.13061 0.00968 0.00174 -3.14115 3.10727 -0.05549 -0.00586 3.11457 -3.11179 0.03797 0.00078 -3.13265 1.05655 -1.03823 -3.13191 -3.10218 1.08622 -1.00746 -1.06392 3.12448 1.03080 0.00119 3.13995 -3.13854 0.00022 0.00525 3.13768 -3.11520 0.01723 -0.00019 -3.14152 -3.14050 0.00135 0.00493 -3.13829 3.13819 -0.00503 0.00040 3.14014 -3.13836 0.00139 0.00049 3.13689 -3.13192 0.00448 -0.00090 -3.14064 3.14043 0.00069 -0.00555 3.14123 3.13768 0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000026 0.006453 0.001609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.266136e-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 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 2 22 3 4 5 6 18 19 7 9 8 10 11 20 21 12 23 13 24 14 25 15 26 27 28 29 16 30 17 31 16 32 17 33 34 35 1.4917 0.9909 1.5587 1.5455 1.5399 1.5432 1.1085 1.1107 1.4215 1.4166 1.4178 1.4152 1.5434 1.1064 1.1065 1.4093 1.0953 1.4116 1.0969 1.4154 1.0944 1.4141 1.093 1.107 1.1069 1.1053 1.4162 1.0959 1.415 1.096 1.4116 1.096 1.4133 1.0962 1.0958 1.0959 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 2 1 1 1 3 3 4 2 2 2 6 6 18 2 2 7 2 2 8 3 3 3 11 11 20 4 4 12 5 5 13 4 4 14 5 5 15 6 6 6 27 27 28 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 22 3 4 5 4 5 5 6 18 19 18 19 19 7 9 9 8 10 10 11 20 21 20 21 21 12 23 23 13 24 24 14 25 25 15 26 26 27 28 29 28 29 29 16 30 30 17 31 31 16 32 32 17 33 33 14 34 34 15 35 35 107.4095 108.6956 107.8872 105.7475 113.0422 110.4216 110.7298 114.2335 109.0208 108.5192 108.8253 109.1717 106.8133 117.8768 123.5435 118.5775 119.5084 121.3777 119.092 111.957 109.4881 109.0318 109.6498 110.1429 106.4135 120.8732 118.6397 120.487 120.5926 119.7512 119.6454 120.641 120.3629 118.996 120.3173 118.794 120.8869 111.3209 111.2565 111.1297 107.6112 107.6761 107.6644 120.1388 119.8772 119.9838 120.1584 119.7858 120.0538 120.3119 119.6924 119.9958 120.4186 119.6055 119.9759 119.4576 120.2917 120.2507 119.4198 120.2413 120.3383 -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 = -0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 1 1 1 4 4 4 5 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 18 18 18 19 19 19 2 2 9 9 2 2 7 7 2 2 10 10 2 2 8 8 3 3 3 20 20 20 21 21 21 4 4 23 23 5 5 24 24 4 4 25 25 5 5 26 26 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 3 4 5 6 18 19 6 18 19 6 18 19 7 9 7 9 7 9 8 10 8 10 8 10 11 20 21 11 20 21 11 20 21 12 23 12 23 14 25 14 25 13 24 13 24 15 26 15 26 27 28 29 27 28 29 27 28 29 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 14 34 14 34 15 35 15 35 12 34 12 34 13 35 13 70.9073 -52.0091 -170.5282 56.8439 178.8139 -65.2006 176.5995 -61.4305 54.555 -58.7331 63.2369 179.2224 -50.9552 128.4995 -171.1739 8.2808 64.3265 -116.2188 169.6171 -12.1022 -72.9723 105.3084 53.0061 -128.7132 -175.4745 62.7041 -53.3452 62.4483 -59.3731 -175.4224 -53.7883 -175.6097 68.341 179.3587 -0.7491 -0.1237 179.7685 -179.3565 0.5738 0.0946 -179.9751 177.983 -3.2171 -0.3372 178.4627 -178.2534 2.2413 0.0343 -179.4711 60.533 -59.4885 -179.4487 -177.7384 62.2401 -57.7201 -60.9589 179.0196 59.0594 0.0662 179.9074 -179.824 0.0172 0.3106 179.7894 -178.4905 0.9883 -0.0082 -179.9924 -179.9394 0.0763 0.2969 -179.7951 179.7918 -0.3003 0.0225 179.9259 -179.8186 0.0848 0.0219 179.7152 -179.4555 0.2378 -0.0513 -179.9547 179.9329 0.0295 -0.3242 179.9828 179.7682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 AuxInfo=1/0/N:11,6,16,17,12,14,13,15,7,9,8,10,3,4,5,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:35OCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s12s14;s13s15;s3;s3;s6;s6;s1;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.440456 0.000000 2.383333 1.559561 0.000000 2.386625 1.537575 2.600048 0.000000 2.440265 1.535651 2.544659 2.519033 0.000000 2.928497 2.602199 1.538086 3.977855 3.062962 0.000000 2.900741 2.500146 3.860452 1.372513 3.029383 5.095120 0.000000 3.709301 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3.436087 2.187393 1.108487 2.840922 2.803063 2.171195 4.214414 2.951091 2.837539 3.987305 2.810820 5.224372 4.184369 4.195595 4.971834 5.222501 5.058453 0.000000 2.750971 2.182464 1.110701 2.779796 3.496843 2.177337 4.084195 4.199538 2.840380 4.458594 2.747832 5.083045 5.526059 4.152667 5.727577 5.116400 6.181647 1.781757 0.000000 3.391901 2.874291 2.178219 4.315469 2.736739 1.106380 5.372375 3.355247 4.952962 3.009148 2.180489 6.685275 4.067963 6.357118 3.791094 7.111388 4.260451 2.495278 3.091166 0.000000 2.581433 2.794654 2.172379 4.225797 3.342094 1.106462 5.197978 4.421088 4.945015 3.472652 2.186879 6.516214 5.358182 6.320439 4.610089 7.002052 5.442873 3.081868 2.555747 1.772049 0.000000 0.990878 2.022721 2.719318 2.542791 3.274382 3.383949 3.002027 4.506452 3.503114 3.693526 4.566126 4.153303 5.718090 4.531864 5.102066 4.804457 5.969795 3.707824 2.575533 4.025892 2.937327 0.000000 2.670520 2.699678 4.223111 2.170891 2.944416 5.217973 1.095314 3.673599 3.427665 3.401401 6.636287 2.179965 4.605789 3.913300 4.387564 3.444451 4.914498 4.692721 4.547090 5.342506 5.116666 2.963775 0.000000 4.154324 2.748832 3.178006 2.805905 2.181004 4.116755 3.562310 1.096859 3.126334 3.437169 5.148197 4.400202 2.174265 4.056588 3.915073 4.615069 3.440907 2.623050 4.017902 3.807240 4.830609 4.733685 3.930217 0.000000 3.981721 2.844633 2.576341 2.184366 3.899387 4.073877 3.439198 3.951686 1.094364 5.245729 4.632153 3.916682 5.310362 2.168547 6.333240 3.435267 6.367589 2.226789 2.354480 4.602847 4.684323 3.839872 4.340213 3.227764 0.000000 2.282243 2.766878 3.706717 3.969254 2.165067 3.540793 4.143113 3.427561 5.281204 1.093018 5.042753 5.519561 3.917344 6.422264 2.186621 6.528154 3.448491 4.413710 4.465035 3.229538 3.141485 3.234047 3.468032 4.333214 5.603118 0.000000 4.526829 4.267147 2.832783 5.267040 5.122847 2.202215 6.552994 5.775859 5.308846 5.706814 1.106954 7.633372 6.826640 6.599396 6.772560 7.658840 7.276344 3.205589 2.565069 3.109494 2.552815 4.470155 6.846033 5.747527 4.575762 5.599479 0.000000 5.028268 4.307121 2.823545 5.322333 4.737196 2.201379 6.676652 4.988756 5.295532 5.430428 1.106923 7.760678 5.851844 6.613036 6.237015 7.738850 6.428342 2.623664 3.087724 2.552619 3.113716 5.245586 7.003794 4.895996 4.469952 5.647002 1.786639 0.000000 5.029874 4.793512 3.522385 6.091024 5.152034 2.198579 7.305623 5.746554 6.382447 5.413474 1.105338 8.535230 6.490495 7.763625 6.202413 8.741436 6.701759 3.814580 3.775717 2.520967 2.537019 5.282291 7.404400 5.956015 5.724124 5.349397 1.786100 1.785941 0.000000 4.907490 4.716222 6.018965 3.452203 5.123325 7.303854 2.173944 5.387775 3.918369 5.806383 8.558312 1.095922 6.264767 3.436687 6.623926 2.181247 6.837637 6.247769 6.084009 7.534029 7.328159 4.842970 2.510963 5.229289 5.012602 5.974840 8.614860 8.774011 9.463827 0.000000 5.854597 4.730114 5.228396 5.055164 3.447607 5.633751 5.411849 2.175087 5.579326 3.920395 6.654876 6.203975 1.096021 6.352399 3.437561 6.640666 2.181031 4.733207 6.239328 4.875125 6.282438 6.658737 5.402643 2.498657 5.717687 5.013299 7.505980 6.355489 7.171097 6.751499 0.000000 5.714555 4.785285 4.983932 3.449120 5.710832 6.515922 3.914042 5.566352 2.177475 7.032993 7.096687 3.437590 6.785804 1.096029 8.032066 2.177392 7.932944 4.667022 4.659373 7.009104 7.014673 5.411692 5.009297 4.709164 2.488780 7.406948 6.928521 6.900122 8.195012 4.345498 6.993177 0.000000 4.721575 4.751220 5.583118 5.790497 3.443618 5.247264 5.811698 3.914612 7.029147 2.175545 6.596463 7.042337 3.437482 8.080504 1.096197 8.092452 2.178826 5.934963 6.554234 4.457622 5.116495 5.699735 5.072246 5.011220 7.341280 2.516809 7.416059 6.974328 6.698746 7.339928 4.346513 9.044208 0.000000 6.079096 5.489692 6.309387 3.945604 6.191277 7.814669 3.442524 6.153840 3.445895 7.266872 8.746528 2.184457 7.195965 2.179942 8.165491 1.095809 8.142223 6.243163 6.131339 8.196191 8.083241 5.813795 4.352314 5.547983 4.338525 7.567959 8.652444 8.737398 9.790192 2.516594 7.452987 2.511644 9.061121 0.000000 6.077719 5.479266 6.168303 6.207315 3.939987 6.099412 6.320762 3.443669 7.150314 3.447645 7.280279 7.330273 2.182954 8.059726 2.182477 8.145746 1.095914 6.061893 7.249145 5.156426 6.408041 7.039525 5.867244 4.346123 7.391320 4.357092 8.220031 7.275754 7.505329 7.678124 2.515859 8.884131 2.514576 9.020755 0.000000 0.5751218 0.3698898 0.2772492 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= 203 203 203 203 204 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 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= 8883 LenP2D= 29376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.95D-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= 202 202 203 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -694.419843316512 -694.535642833712 -0.115799517200 -694.747417069256 -0.211774235544 -694.753631551525 -0.006214482270 -694.759242792294 -0.005611240769 -694.759606550790 -0.000363758496 -694.759633336128 -0.000026785337 -694.759637356788 -0.000004020661 -694.759649403891 -0.000012047103 -694.759649701581 -0.000000297689 -694.759649686824 0.000000014757 -694.759649842423 -0.000000155599 -694.759649845250 -0.000000002827 -694.759649845328 -0.000000000078 -694.759649845389 -0.000000000061 -694.759649845360 0.000000000029 -694.759649845 16 6.922357639980e+02 -3.968501607995e+03 1.405247607709e+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. 4.55857818e-01 -2.29081267e-01 -2.86564789e-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 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 -0.019340464 0.012233670 0.027384822 0.002167697 -0.009281931 -0.017008458 -0.006661118 0.004140501 -0.001260664 -0.053094174 -0.025648069 -0.002781910 0.035137619 -0.041055016 0.023577716 0.001945235 0.003464198 0.000151913 0.014261395 0.023721831 0.013211009 -0.004393036 0.010150869 -0.024306834 0.025910964 -0.007689988 -0.019044398 -0.020598640 0.013396542 0.018818459 -0.001932839 -0.002314767 -0.000982485 0.002986022 0.010856785 0.008011122 -0.000221439 0.003623278 -0.013248442 0.011258674 -0.004060014 -0.007894954 -0.008849660 0.006517553 0.006262760 0.013573314 0.002926335 -0.004177217 -0.010009342 0.010449533 -0.002208435 0.001621589 0.001147800 -0.006525764 0.007643524 -0.002978473 0.000669950 -0.004128820 0.006606859 -0.000651044 0.000220743 0.002979425 0.007058264 0.011056866 -0.008137275 0.004293949 -0.007075009 0.000162829 0.002628814 0.006256194 -0.003472777 -0.002480636 -0.007443137 -0.004721193 -0.000213440 0.006310905 -0.006744590 0.002925156 0.004823470 -0.006243985 0.001500019 0.000601372 -0.001255473 -0.007776745 -0.006105739 -0.004054947 0.000506867 0.002614347 0.005580762 0.002977826 -0.000515416 0.002657443 -0.006439490 0.004506272 -0.002923666 -0.004383181 -0.004384371 0.002652431 0.004562445 0.006367008 0.002351755 -0.001356916 -0.004510008 0.004961764 -0.001800076 0.053094174 0.011861443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -694.779042507443 -694.779111515903 -0.000069008460 -694.779167974027 -0.000056458124 -694.779167925883 0.000000048144 -694.779168410698 -0.000000484815 -694.779168505030 -0.000000094332 -694.779168539020 -0.000000033990 -694.779168540229 -0.000000001209 -694.779168540314 -0.000000000086 -694.779168540343 -0.000000000029 -694.779168540 10 6.910439359208e+02 -3.927862219997e+03 1.385636278477e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.759707 -9.967973 -9.915724 -9.908827 -9.908583 -9.908242 -9.907919 -9.907030 -9.903256 -9.900675 -9.899694 -9.899078 -9.898769 -9.895072 -9.893178 -9.882819 -9.878217 -0.929229 -0.780951 -0.769196 -0.723895 -0.691145 -0.676003 -0.670024 -0.666188 -0.630903 -0.581512 -0.550795 -0.542110 -0.534666 -0.521140 -0.503268 -0.469244 -0.454521 -0.435955 -0.414370 -0.410932 -0.399140 -0.391661 -0.383970 -0.382811 -0.373846 -0.372608 -0.365122 -0.352969 -0.333670 -0.327140 -0.321687 -0.313436 -0.306464 -0.301813 -0.297369 -0.290548 -0.288193 -0.276896 -0.267043 -0.239120 -0.228361 -0.218400 -0.214406 -0.209769 -0.045504 -0.040343 -0.032577 -0.027005 0.049344 0.082582 0.088918 0.093629 0.098071 0.104035 0.111441 0.123990 0.127927 0.132920 0.137858 0.138653 0.144664 0.148553 0.157314 0.159674 0.167621 0.174876 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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 C 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 1.13236 0.85940 0.94313 0.93641 1.18380 1.24391 1.00489 0.39637 0.45159 0.31603 1.17448 0.81365 0.73305 0.63153 0.89498 0.90360 0.70554 0.03814 0.07940 0.00415 1.17431 0.81411 0.72360 0.64898 0.89039 0.86282 0.90333 0.11511 0.11868 0.18841 1.17441 0.81383 0.74995 0.44385 0.87352 0.85873 0.84779 -0.08757 -0.07328 0.03112 1.17440 0.81389 0.75252 0.43386 0.84807 0.82660 0.90856 -0.00923 0.03058 -0.16363 1.17427 0.81423 0.72092 0.62363 0.86860 0.87394 0.91950 0.11856 0.07393 0.16809 1.17439 0.81399 0.75283 0.55195 0.91043 0.84972 0.85068 0.08182 0.14158 0.23251 1.17437 0.81401 0.75067 0.54740 0.87292 0.83816 0.90644 0.17196 0.15370 0.15996 1.17437 0.81401 0.74913 0.57111 0.89986 0.87175 0.84632 0.05683 0.23215 0.21625 1.17438 0.81403 0.75150 0.56189 0.84371 0.83598 0.93538 0.10073 0.14294 0.24480 1.17426 0.81434 0.72368 0.69297 0.91592 0.87676 0.90655 0.22929 0.15803 0.21110 1.17441 0.81413 0.75452 0.53197 0.89864 0.86609 0.84063 0.02066 0.18699 0.14160 1.17441 0.81412 0.75444 0.52960 0.85241 0.83453 0.91792 0.07137 0.14730 0.14026 1.17441 0.81410 0.75332 0.53383 0.90087 0.85623 0.84800 0.08527 0.09327 0.18322 1.17442 0.81413 0.75389 0.52920 0.86322 0.83222 0.90784 0.17561 0.13220 0.04257 1.17442 0.81415 0.75546 0.53968 0.91488 0.85209 0.83426 0.14935 0.09951 0.10839 1.17442 0.81416 0.75452 0.53821 0.86235 0.84282 0.89753 0.15567 0.19700 0.00967 0.51359 0.28710 0.51311 0.29069 0.51341 0.26382 0.51163 0.27499 0.48736 0.17005 0.51322 0.22037 0.51627 0.24347 0.51897 0.23171 0.51195 0.20171 0.51114 0.28307 0.51108 0.28189 0.51117 0.26811 0.51598 0.25744 0.51645 0.26062 0.51627 0.25903 0.51641 0.26047 0.51589 0.25529 0.51621 0.25844 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 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 -0.467897 0.021488 -0.439735 0.367647 0.384380 -0.355658 -0.359899 -0.389591 -0.431778 -0.405317 -0.702904 -0.229639 -0.236366 -0.242519 -0.225298 -0.242187 -0.246351 0.199313 0.196197 0.222771 0.213383 0.342583 0.266407 0.240266 0.249320 0.286334 0.205796 0.207031 0.220721 0.226581 0.222938 0.224700 0.223122 0.228814 0.225348 0.00000 4.77855838e-01 -2.92731314e-01 -2.89283476e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2146 -0.7440 -0.7353 1.6030 -95.1734 -97.6697 -98.2722 -2.7935 -0.7680 0.3165 1.8650 -0.6313 -1.2337 -2.7935 -0.7680 0.3165 33.5126 25.9581 2.4504 1.5830 36.3621 -0.5119 5.7922 10.0062 6.2123 8.3304 -3085.7238 -2045.4443 -649.8002 -31.8043 -74.7339 -74.4426 -22.0525 25.4488 -13.4264 -805.2828 -634.7402 -417.1468 26.2676 32.5189 -46.4142 0 -694.7791685 9.447E-9 3.45E-5 1.3866146,-0.4693579,-0.9172567,-2.0769123,-0.5709607,0.2352988 C01 [X(C16H18O1)] 0.4778558 -0.2927313 -0.2892835 @ 0.000080587 0.000038059 -0.000014944 -0.000120039 -0.000104755 0.000127185 0.000052194 0.000025282 -0.000052333 0.000004971 0.000076976 0.000007548 0.000004675 -0.000023578 -0.000076351 -0.000003298 0.000090521 0.000052162 -0.000067593 -0.000047922 -0.000029508 -0.000004129 -0.000033755 0.000049170 -0.000014431 -0.000013099 -0.000018573 -0.000009346 0.000031384 0.000050665 0.000006493 -0.000055229 -0.000032330 0.000046316 0.000027332 -0.000002379 -0.000025119 0.000030460 -0.000020707 0.000026775 -0.000010822 -0.000026562 -0.000027054 0.000021107 0.000013479 -0.000013452 -0.000000301 0.000019200 0.000029195 0.000000717 -0.000022000 0.000013037 -0.000003831 0.000010741 0.000023074 -0.000018357 0.000014181 -0.000002039 0.000017214 -0.000003311 -0.000003433 0.000000546 0.000001783 0.000019913 -0.000072460 0.000044068 0.000003927 0.000014828 0.000009165 0.000007895 -0.000001436 -0.000026052 -0.000002269 -0.000013841 -0.000006659 -0.000023540 -0.000003898 -0.000033977 0.000016535 -0.000010519 0.000013613 0.000002799 0.000003969 -0.000016230 -0.000025765 -0.000008896 0.000010527 0.000001495 0.000012564 0.000007663 0.000005966 0.000009663 -0.000019218 0.000010723 -0.000005826 -0.000003852 -0.000012108 0.000007692 -0.000002248 0.000015647 0.000013279 -0.000005067 -0.000018604 0.000006933 -0.000018850 208.17059999999992 AuxInfo=1/0/N:11,6,16,17,12,14,13,15,7,9,8,10,3,4,5,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:35OCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s12s14;s13s15;s3;s3;s6;s6;s1;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000138458 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:11,6,16,17,12,14,13,15,7,9,8,10,3,4,5,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:35OCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s12s14;s13s15;s3;s3;s6;s6;s1;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17007.inp" -scrdir="/scratch/" chk=000138458-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 000138458 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 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 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 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| 0.000290 0.000060 0.035154 0.009450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.061458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.4028446642 206 480 206 61 61 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 0 208.17059999999992 AuxInfo=1/0/N:11,6,16,17,12,14,13,15,7,9,8,10,3,4,5,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:35OCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s12s14;s13s15;s3;s3;s6;s6;s1;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.491674 0.000000 2.478989 1.558746 0.000000 2.455606 1.545543 2.589264 0.000000 2.417251 1.539876 2.544787 2.538648 0.000000 2.988681 2.604939 1.543174 3.977727 3.066699 0.000000 2.909780 2.542384 3.892589 1.421464 3.110672 5.134978 0.000000 3.748937 2.555817 3.215729 3.036990 1.417826 3.853228 3.618740 0.000000 3.641436 2.610527 2.955310 1.416552 3.636838 4.496083 2.439991 3.764691 0.000000 2.705483 2.577456 3.532912 3.702371 1.415182 3.530592 3.953587 2.442156 4.943792 0.000000 4.380176 3.967853 2.558227 5.143292 4.514794 1.543387 6.423041 5.074571 5.325655 5.028296 0.000000 4.241116 3.854357 5.046269 2.462260 4.421080 6.404475 1.409328 4.670388 2.822460 5.298196 7.591225 0.000000 4.865152 3.860902 4.484101 4.380958 2.457643 4.822380 4.735865 1.411603 5.120517 2.824404 5.989501 5.705539 0.000000 4.776448 3.902695 4.367206 2.460400 4.809139 5.908393 2.818026 4.786743 1.415372 6.076894 6.691817 2.442243 6.031112 0.000000 4.114859 3.875084 4.718803 4.864578 2.454150 4.572150 4.993255 2.818434 6.040021 1.414115 5.954723 6.226467 2.442213 7.097376 0.000000 5.024040 4.394011 5.243422 2.849796 5.133532 6.736587 2.448665 5.176205 2.452109 6.230866 7.712503 1.416171 6.293691 1.411647 7.183698 0.000000 5.017377 4.383394 5.113167 5.147032 2.844073 5.132842 5.331151 2.449866 6.121226 2.453781 6.387510 6.412255 1.415005 7.085978 1.413324 7.219341 0.000000 3.436087 2.187392 1.108487 2.840922 2.803063 2.171195 4.214414 2.951091 2.837539 3.987305 2.810820 5.224371 4.184369 4.195595 4.971834 5.222501 5.058452 0.000000 2.750972 2.182464 1.110701 2.779797 3.496844 2.177337 4.084196 4.199539 2.840380 4.458595 2.747832 5.083045 5.526059 4.152667 5.727577 5.116400 6.181647 1.781758 0.000000 3.391901 2.874291 2.178219 4.315470 2.736740 1.106381 5.372376 3.355248 4.952962 3.009149 2.180489 6.685275 4.067963 6.357118 3.791094 7.111388 4.260451 2.495278 3.091166 0.000000 2.581433 2.794653 2.172379 4.225797 3.342094 1.106462 5.197978 4.421089 4.945014 3.472652 2.186879 6.516213 5.358182 6.320439 4.610089 7.002052 5.442873 3.081868 2.555747 1.772049 0.000000 0.990879 2.022722 2.719317 2.542792 3.274383 3.383948 3.002028 4.506452 3.503113 3.693527 4.566126 4.153303 5.718090 4.531864 5.102066 4.804457 5.969795 3.707823 2.575533 4.025892 2.937326 0.000000 2.670520 2.699678 4.223110 2.170891 2.944415 5.217973 1.095314 3.673599 3.427664 3.401400 6.636287 2.179965 4.605788 3.913300 4.387564 3.444451 4.914498 4.692720 4.547089 5.342507 5.116665 2.963775 0.000000 4.154325 2.748832 3.178006 2.805905 2.181004 4.116755 3.562311 1.096859 3.126334 3.437169 5.148197 4.400202 2.174265 4.056588 3.915073 4.615069 3.440906 2.623049 4.017902 3.807240 4.830608 4.733686 3.930217 0.000000 3.981722 2.844632 2.576340 2.184365 3.899387 4.073876 3.439198 3.951686 1.094364 5.245729 4.632154 3.916682 5.310361 2.168547 6.333240 3.435267 6.367588 2.226789 2.354480 4.602847 4.684322 3.839872 4.340213 3.227764 0.000000 2.282243 2.766878 3.706716 3.969255 2.165067 3.540793 4.143114 3.427561 5.281204 1.093018 5.042753 5.519561 3.917344 6.422264 2.186621 6.528155 3.448491 4.413710 4.465035 3.229538 3.141484 3.234047 3.468033 4.333215 5.603117 0.000000 4.526830 4.267147 2.832783 5.267040 5.122847 2.202215 6.552995 5.775860 5.308846 5.706814 1.106954 7.633372 6.826640 6.599396 6.772560 7.658840 7.276344 3.205589 2.565070 3.109493 2.552815 4.470155 6.846033 5.747526 4.575762 5.599479 0.000000 5.028268 4.307120 2.823545 5.322333 4.737197 2.201379 6.676652 4.988755 5.295532 5.430428 1.106924 7.760678 5.851843 6.613036 6.237015 7.738849 6.428341 2.623664 3.087724 2.552619 3.113716 5.245586 7.003794 4.895996 4.469951 5.647002 1.786639 0.000000 5.029875 4.793512 3.522385 6.091025 5.152035 2.198579 7.305624 5.746554 6.382447 5.413474 1.105338 8.535230 6.490495 7.763625 6.202414 8.741436 6.701759 3.814581 3.775718 2.520967 2.537020 5.282291 7.404400 5.956015 5.724124 5.349397 1.786100 1.785942 0.000000 4.907490 4.716223 6.018965 3.452203 5.123325 7.303855 2.173944 5.387775 3.918369 5.806384 8.558313 1.095922 6.264767 3.436687 6.623926 2.181247 6.837637 6.247769 6.084009 7.534030 7.328159 4.842971 2.510963 5.229290 5.012602 5.974841 8.614861 8.774011 9.463827 0.000000 5.854597 4.730114 5.228396 5.055164 3.447607 5.633751 5.411849 2.175087 5.579326 3.920395 6.654876 6.203975 1.096021 6.352399 3.437561 6.640667 2.181031 4.733207 6.239328 4.875125 6.282438 6.658737 5.402643 2.498657 5.717687 5.013299 7.505980 6.355488 7.171097 6.751499 0.000000 5.714556 4.785285 4.983932 3.449120 5.710832 6.515921 3.914042 5.566352 2.177475 7.032993 7.096687 3.437590 6.785804 1.096029 8.032066 2.177392 7.932944 4.667022 4.659373 7.009105 7.014672 5.411692 5.009297 4.709164 2.488780 7.406948 6.928521 6.900122 8.195012 4.345498 6.993178 0.000000 4.721575 4.751220 5.583117 5.790497 3.443618 5.247264 5.811698 3.914612 7.029146 2.175544 6.596463 7.042337 3.437482 8.080503 1.096197 8.092452 2.178826 5.934962 6.554234 4.457621 5.116495 5.699735 5.072245 5.011220 7.341279 2.516809 7.416059 6.974327 6.698746 7.339929 4.346513 9.044207 0.000000 6.079096 5.489693 6.309387 3.945604 6.191276 7.814669 3.442524 6.153840 3.445895 7.266872 8.746528 2.184457 7.195965 2.179943 8.165491 1.095809 8.142223 6.243162 6.131340 8.196192 8.083241 5.813796 4.352314 5.547983 4.338526 7.567959 8.652445 8.737398 9.790193 2.516594 7.452987 2.511644 9.061121 0.000000 6.077718 5.479266 6.168303 6.207315 3.939986 6.099412 6.320762 3.443669 7.150313 3.447645 7.280279 7.330272 2.182954 8.059725 2.182477 8.145746 1.095914 6.061892 7.249145 5.156426 6.408041 7.039525 5.867243 4.346123 7.391319 4.357092 8.220031 7.275753 7.505329 7.678124 2.515858 8.884131 2.514576 9.020755 0.000000 C16H18O 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 0 208.17059999999992 AuxInfo=1/0/N:11,6,16,17,12,14,13,15,7,9,8,10,3,4,5,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3/rA:35OCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10;s12s14;s13s15;s3;s3;s6;s6;s1;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5751218 0.3698898 0.2772492 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= 8883 LenP2D= 29376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.95D-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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -694.469394058464 -694.567914734919 -0.098520676456 -694.759917346986 -0.192002612067 -694.770804235580 -0.010886888593 -694.778446715394 -0.007642479814 -694.779386736623 -0.000940021229 -694.779426268256 -0.000039531633 -694.779431304160 -0.000005035904 -694.779191452184 0.000239851976 -694.779191779717 -0.000000327533 -694.779191677591 0.000000102127 -694.779191909116 -0.000000231525 -694.779191911365 -0.000000002249 -694.779191911511 -0.000000000146 -694.779191911539 -0.000000000029 -694.779191911539 0.000000000000 -694.779191912 16 6.910438660047e+02 -3.927862402006e+03 1.385636499426e+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=231748212. 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= 8.85D-15 1.00D-09 XBig12= 3.02D+02 7.27D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.85D-15 1.00D-09 XBig12= 5.53D+01 1.10D+00. 105 vectors produced by pass 2 Test12= 8.85D-15 1.00D-09 XBig12= 2.29D-01 4.66D-02. 105 vectors produced by pass 3 Test12= 8.85D-15 1.00D-09 XBig12= 4.42D-05 7.49D-04. 63 vectors produced by pass 4 Test12= 8.85D-15 1.00D-09 XBig12= 1.38D-08 1.33D-05. 4 vectors produced by pass 5 Test12= 8.85D-15 1.00D-09 XBig12= 1.32D-12 8.15D-08. 3 vectors produced by pass 6 Test12= 8.85D-15 1.00D-09 XBig12= 6.83D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 490 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.068 -11.954 160.570 14.397 -6.239 144.564 328.168 -32.804 275.207 49.329 -20.888 303.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2481.700S 2017-07-12T15:12:12.000+02:00 -18.75969 -9.96797 -9.91573 -9.90883 -9.90858 -9.90824 -9.90792 -9.90703 -9.90326 -9.90067 -9.89969 -9.89907 -9.89877 -9.89507 -9.89317 -9.88282 -9.87822 -0.92922 -0.78095 -0.76920 -0.72390 -0.69115 -0.67600 -0.67002 -0.66618 -0.63090 -0.58151 -0.55080 -0.54211 -0.53466 -0.52114 -0.50327 -0.46925 -0.45453 -0.43595 -0.41437 -0.41093 -0.39914 -0.39166 -0.38397 -0.38281 -0.37384 -0.37260 -0.36512 -0.35297 -0.33367 -0.32714 -0.32169 -0.31343 -0.30646 -0.30181 -0.29737 -0.29055 -0.28819 -0.27689 -0.26704 -0.23911 -0.22836 -0.21839 -0.21440 -0.20977 -0.04550 -0.04034 -0.03257 -0.02700 0.04935 0.08258 0.08891 0.09363 0.09807 0.10403 0.11145 0.12399 0.12793 0.13292 0.13786 0.13866 0.14467 0.14856 0.15732 0.15968 0.16762 0.17487 0.18084 0.18328 0.18587 0.19924 0.20925 0.21038 0.21385 0.22744 0.23142 0.23946 0.24716 0.25758 0.26026 0.26396 0.27183 0.27857 0.28395 0.28595 0.29313 0.30106 0.30443 0.32278 0.32818 0.33895 0.34635 0.35238 0.35530 0.36118 0.36328 0.36921 0.36991 0.37176 0.37745 0.39226 0.40083 0.40740 0.41426 0.41701 0.42594 0.43132 0.43195 0.43844 0.44589 0.45749 0.46065 0.47559 0.48275 0.49185 0.50177 0.51398 0.52377 0.54888 0.56411 0.58487 0.59401 0.60484 0.61591 0.62557 0.63105 0.63291 0.64264 0.65746 0.66427 0.67561 0.69960 0.72166 0.73778 0.76751 0.80021 0.82212 0.86589 0.87503 0.90398 0.91126 0.91992 0.93279 0.94167 0.96372 0.97410 0.99121 0.99401 1.01489 1.04139 1.05030 1.05653 1.07082 1.08090 1.09605 1.10704 1.12672 1.13452 1.16191 1.17040 1.19810 1.21486 1.22676 1.25461 1.29287 1.30616 1.33511 1.35911 1.43568 1.46675 1.51739 1.53237 1.78535 22.30356 22.38885 22.54295 22.55855 22.56662 22.56921 22.58044 22.63591 22.65044 22.67244 22.68526 22.68829 22.70010 22.73586 22.78027 22.79202 41.56543 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 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 -0.467953 0.021559 -0.439593 0.367601 0.384326 -0.355619 -0.359829 -0.389607 -0.431866 -0.405192 -0.703014 -0.229714 -0.236387 -0.242486 -0.225271 -0.242189 -0.246326 0.199284 0.196168 0.222767 0.213372 0.342572 0.266369 0.240260 0.249382 0.286235 0.205827 0.207058 0.220741 0.226603 0.222949 0.224698 0.223124 0.228817 0.225336 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 C C C C C C C C C C C C C C C C -0.125381 0.021559 -0.044141 0.367601 0.384326 0.080520 -0.093460 -0.149348 -0.182484 -0.118957 -0.069389 -0.003111 -0.013437 -0.017789 -0.002148 -0.013373 -0.020990 0.00000 -4.60140745e-01 3.23987285e-01 -2.84546757e-01 1.97068210e+02 -1.19536786e+01 1.60569696e+02 1.43973055e+01 -6.23936815e+00 1.44564421e+02 -8.3553 -7.9891 -0.0006 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