Gaussian 09 GINC-KIMIK2078 CBGUSER 000285890 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.17059999999992 0 1 AuxInfo=1/0/N:17,15,16,3,13,14,5,2,9,11,7,6,12,4,8,10,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OCCC3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s7;s6;s1s8;s8s9;s10;s12;s12;s13;s14;s15s16;s2;s2;s3;s3;s5;s5;s7;s9;s10;s11;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17187.inp" -scrdir="/scratch/" chk=000285890.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 000285890 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 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 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 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 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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 10 30 3 4 18 19 5 20 21 6 7 6 22 23 9 8 24 10 11 11 25 12 26 27 13 14 15 28 16 29 17 31 17 32 33 1.4382 0.9804 1.5504 1.5024 1.1047 1.1048 1.5504 1.1019 1.1019 1.4192 1.3851 1.502 1.1047 1.1049 1.3862 1.411 1.088 1.5158 1.3965 1.4066 1.0869 1.5176 1.1208 1.0893 1.4019 1.4011 1.3974 1.0898 1.3974 1.0919 1.3989 1.0885 1.3985 1.0885 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 3 4 4 18 2 2 2 5 5 20 2 2 6 3 3 3 6 6 22 4 4 5 4 4 8 7 7 10 6 6 11 1 1 1 8 8 12 8 8 9 10 10 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 4 18 19 18 19 19 5 20 21 20 21 21 6 7 7 6 22 23 22 23 23 5 9 9 8 24 24 10 11 11 11 25 25 8 12 26 12 26 26 9 27 27 13 14 14 15 28 28 16 29 29 17 31 31 17 32 32 16 33 33 110.6651 105.2303 111.3658 111.3846 111.2837 111.2618 106.4155 107.4068 110.7082 110.7092 110.711 110.7056 106.6385 111.0526 128.199 120.7483 105.2321 111.3857 111.364 111.3022 111.2379 106.4194 111.078 120.5415 128.3804 118.6996 121.0609 120.2341 119.9509 120.4692 119.5593 118.7617 121.143 120.0951 109.329 110.6862 101.3392 113.6876 112.0103 109.1078 120.7793 120.1839 119.0356 120.3095 119.8501 119.7985 119.9644 120.0777 119.9571 120.0697 119.451 120.477 120.1849 119.8333 119.9818 120.1081 119.8569 120.0345 119.8715 120.0542 120.0741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 30 30 30 4 4 4 18 18 18 19 19 19 3 3 18 18 19 19 2 2 2 20 20 20 21 21 21 2 2 7 7 2 2 6 6 3 3 22 22 23 23 4 4 5 5 4 4 24 24 7 7 7 11 11 11 7 7 10 10 6 6 25 25 1 1 8 8 26 26 10 10 14 14 10 10 13 13 12 12 28 28 12 12 29 29 13 13 31 31 14 14 32 32 1 1 1 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 12 26 5 20 21 5 20 21 5 20 21 6 7 6 7 6 7 6 22 23 6 22 23 6 22 23 5 9 5 9 8 24 8 24 4 9 4 9 4 9 11 25 11 25 10 11 10 11 1 12 26 1 12 26 9 27 9 27 8 27 8 27 13 14 13 14 13 14 15 28 15 28 16 29 16 29 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 -51.0666 74.9156 -169.4523 0.0801 -120.9003 121.0545 -120.6152 118.4045 0.3592 120.7593 -0.2211 -118.2663 -0.0077 179.8736 120.7415 -59.3771 -120.7676 59.1138 -0.1195 -120.8492 120.5208 120.8591 0.1294 -118.5006 -121.0961 118.1742 -0.4558 -0.0717 179.8999 -179.9632 0.0084 -179.9279 -0.7684 -0.0568 179.1027 0.1189 -179.8499 120.9034 -59.0654 -120.6042 59.4269 0.1251 179.9308 -179.9087 -0.103 -178.3735 -0.03 2.4599 -179.1966 77.1337 -47.1073 -171.3644 -101.2249 134.534 10.277 0.1666 -179.435 178.5165 -1.0851 -0.2123 179.3938 179.9798 -0.4141 -165.872 16.4856 -42.3672 139.9904 83.4429 -94.1995 -178.1367 2.1831 -0.4931 179.8267 178.2898 -1.1632 0.6352 -178.8177 0.0691 -179.9503 179.7497 -0.2697 -0.3531 179.9032 179.0941 -0.6496 0.2144 -179.9593 -179.7662 0.0601 -0.0724 -179.8986 179.6709 -0.1553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8225 LenP2D= 27296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.19D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00209 0.00488 0.01018 0.01068 0.01224 0.01457 0.01577 0.01643 0.02037 0.02070 0.02088 0.02093 0.02101 0.02108 0.02114 0.02117 0.02122 0.02131 0.02154 0.02157 0.02207 0.03136 0.03295 0.04916 0.05235 0.05257 0.05878 0.05917 0.06122 0.06948 0.07277 0.08101 0.08169 0.09116 0.09139 0.10933 0.14503 0.15968 0.15983 0.15994 0.16000 0.16000 0.16004 0.16006 0.16512 0.19688 0.20936 0.21349 0.21999 0.22055 0.22463 0.23144 0.23521 0.23679 0.24336 0.24612 0.26140 0.26714 0.27265 0.30493 0.30793 0.31373 0.32048 0.32387 0.33012 0.33161 0.33170 0.33240 0.33445 0.33511 0.34604 0.34839 0.34874 0.34965 0.34986 0.35022 0.35069 0.35170 0.37667 0.38386 0.41462 0.41757 0.42215 0.42680 0.44897 0.45464 0.45754 0.46102 0.46446 0.46790 0.49341 0.51308 RFO step: Lambda=-1.97597376D-08. 1 2 0.00100601 0.00000059 0.00000156 0.00000150 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 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 D91 D92 D93 2.81205 1.87574 2.95087 2.88038 2.09652 2.08790 2.95115 2.09006 2.08584 2.68533 2.65919 2.87925 2.08790 2.09654 2.66250 2.68817 2.07320 2.88683 2.67895 2.67455 2.07151 2.90389 2.09014 2.07286 2.68195 2.67593 2.66868 2.07215 2.67222 2.06864 2.67382 2.07138 2.67097 2.07148 2.07102 1.88367 1.80021 1.93107 1.96816 1.92251 1.97610 1.86665 1.83302 1.90652 1.96815 1.90627 1.96799 1.88084 1.92359 2.25516 2.10440 1.79913 1.96818 1.93265 1.97566 1.92238 1.86675 1.92645 2.09718 2.25949 2.08922 2.10332 2.09024 2.11050 2.08163 2.08910 2.08009 2.10708 2.09600 1.91925 1.94563 1.78318 2.00725 1.89871 1.89566 2.11385 2.07676 2.09257 2.10508 2.10148 2.07516 2.10464 2.08765 2.09088 2.10405 2.06949 2.10956 2.09829 2.09034 2.09456 2.09927 2.08969 2.09420 2.08490 2.09837 2.09991 -0.84570 1.40181 -2.85974 0.47616 -1.56665 2.62574 -1.57942 2.66095 0.57015 2.61399 0.57118 -1.51962 -0.30240 2.84872 1.75918 -1.37288 -2.43491 0.71622 -0.47540 -2.61200 1.58016 1.56758 -0.56902 -2.66004 -2.62508 1.52150 -0.56952 0.00074 -3.13007 3.13376 0.00295 3.12882 -0.04336 -0.00239 3.10863 0.30113 -2.85254 2.43271 -0.72096 -1.76164 1.36788 -0.00080 -3.13625 -3.12930 0.01843 -3.07456 -0.00028 0.09738 -3.11152 1.46147 -0.75191 -2.88215 -1.61253 2.45727 0.32704 0.00243 -3.13490 3.07756 -0.05978 -0.00189 3.13540 3.13361 -0.01229 -2.96437 0.23594 -0.76451 2.43580 1.36737 -1.71551 -3.08902 0.05817 -0.00528 -3.14127 3.09622 -0.03193 0.01235 -3.11580 -0.00373 3.14049 3.13225 -0.00672 -0.01047 3.13924 3.11736 -0.01611 0.00573 -3.13851 -3.13850 0.00045 0.00132 -3.13763 3.13477 -0.00417 0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00002 -0.00003 0.00000 0.00003 -0.00005 -0.00003 0.00001 -0.00002 0.00004 -0.00007 0.00004 -0.00005 0.00004 -0.00005 0.00004 0.00000 -0.00007 -0.00004 0.00002 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00011 -0.00017 0.00015 -0.00003 0.00004 0.00011 -0.00019 0.00006 0.00000 0.00005 -0.00001 0.00010 -0.00007 0.00006 0.00001 -0.00009 0.00014 -0.00015 0.00003 -0.00004 0.00009 -0.00010 0.00000 0.00010 0.00000 0.00000 0.00000 -0.00009 -0.00001 0.00010 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00005 -0.00003 0.00004 0.00005 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00047 -0.00052 -0.00049 0.00100 0.00102 0.00085 0.00117 0.00119 0.00103 0.00106 0.00107 0.00091 -0.00070 -0.00090 -0.00097 -0.00118 -0.00083 -0.00104 -0.00094 -0.00099 -0.00110 -0.00095 -0.00101 -0.00111 -0.00080 -0.00085 -0.00096 0.00010 -0.00012 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0.00006 -0.00005 -0.00014 -0.00004 -0.00008 -0.00006 -0.00010 -0.00006 -0.00009 0.00003 0.00000 0.00001 0.00004 0.00005 0.00007 0.00016 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00009 -0.00007 0.00002 0.00000 0.00000 -0.00008 0.00008 0.00001 -0.00004 -0.00007 0.00007 0.00000 -0.00006 -0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00011 -0.00022 0.00019 -0.00001 0.00007 0.00007 -0.00021 0.00008 0.00002 0.00006 -0.00001 0.00006 -0.00010 0.00008 0.00002 -0.00012 0.00012 -0.00014 -0.00001 0.00011 0.00004 -0.00009 -0.00001 0.00010 -0.00001 0.00003 -0.00002 -0.00013 -0.00001 0.00015 -0.00001 0.00005 -0.00004 0.00002 0.00001 -0.00001 -0.00008 0.00003 0.00004 0.00002 0.00002 -0.00004 -0.00013 0.00013 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00084 -0.00092 -0.00088 0.00103 0.00103 0.00089 0.00120 0.00120 0.00106 0.00115 0.00115 0.00100 -0.00067 -0.00096 -0.00100 -0.00128 -0.00087 -0.00115 -0.00100 -0.00097 -0.00100 -0.00099 -0.00096 -0.00099 -0.00088 -0.00085 -0.00087 0.00004 -0.00021 0.00029 0.00004 0.00030 0.00012 0.00000 -0.00019 0.00061 0.00090 0.00067 0.00096 0.00079 0.00108 -0.00001 -0.00002 -0.00032 -0.00033 -0.00029 -0.00006 -0.00010 0.00012 -0.00090 -0.00086 -0.00089 -0.00112 -0.00108 -0.00111 0.00009 -0.00003 0.00030 0.00018 -0.00005 0.00007 -0.00004 0.00008 0.00033 0.00018 0.00030 0.00015 0.00032 0.00017 -0.00025 -0.00008 -0.00010 0.00007 0.00023 0.00023 0.00008 0.00009 0.00008 0.00002 -0.00009 -0.00015 -0.00005 -0.00009 -0.00005 -0.00009 -0.00004 -0.00005 0.00002 0.00001 0.00003 0.00004 0.00006 0.00007 2.81221 1.87577 2.95085 2.88038 2.09653 2.08789 2.95112 2.09004 2.08585 2.68542 2.65912 2.87928 2.08790 2.09654 2.66243 2.68826 2.07321 2.88679 2.67888 2.67462 2.07151 2.90382 2.09013 2.07287 2.68198 2.67591 2.66866 2.07215 2.67223 2.06865 2.67384 2.07139 2.67096 2.07148 2.07102 1.88364 1.80010 1.93084 1.96835 1.92251 1.97617 1.86672 1.83281 1.90660 1.96816 1.90633 1.96798 1.88090 1.92349 2.25524 2.10442 1.79901 1.96830 1.93251 1.97565 1.92249 1.86679 1.92637 2.09717 2.25960 2.08921 2.10335 2.09022 2.11038 2.08161 2.08926 2.08008 2.10713 2.09596 1.91926 1.94564 1.78316 2.00717 1.89874 1.89571 2.11388 2.07678 2.09252 2.10496 2.10161 2.07516 2.10464 2.08763 2.09090 2.10404 2.06952 2.10955 2.09828 2.09035 2.09455 2.09928 2.08967 2.09421 2.08490 2.09836 2.09992 -0.84654 1.40089 -2.86062 0.47719 -1.56562 2.62663 -1.57822 2.66215 0.57121 2.61514 0.57232 -1.51861 -0.30307 2.84777 1.75818 -1.37416 -2.43578 0.71507 -0.47640 -2.61298 1.57916 1.56659 -0.56998 -2.66103 -2.62596 1.52065 -0.57039 0.00078 -3.13028 3.13405 0.00299 3.12912 -0.04324 -0.00239 3.10844 0.30175 -2.85164 2.43339 -0.72000 -1.76084 1.36896 -0.00081 -3.13628 -3.12962 0.01810 -3.07485 -0.00034 0.09727 -3.11140 1.46057 -0.75278 -2.88304 -1.61365 2.45619 0.32593 0.00252 -3.13493 3.07786 -0.05959 -0.00194 3.13547 3.13357 -0.01221 -2.96405 0.23612 -0.76422 2.43595 1.36768 -1.71534 -3.08927 0.05809 -0.00538 -3.14120 3.09644 -0.03170 0.01243 -3.11571 -0.00365 3.14050 3.13216 -0.00687 -0.01052 3.13915 3.11731 -0.01620 0.00569 -3.13856 -3.13848 0.00046 0.00135 -3.13759 3.13484 -0.00410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000007 0.004985 0.001006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.772654e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 10 30 3 4 18 19 5 20 21 6 7 6 22 23 9 8 24 10 11 11 25 12 26 27 13 14 15 28 16 29 17 31 17 32 33 1.4881 0.9926 1.5615 1.5242 1.1094 1.1049 1.5617 1.106 1.1038 1.421 1.4072 1.5236 1.1049 1.1094 1.4089 1.4225 1.0971 1.5276 1.4176 1.4153 1.0962 1.5367 1.1061 1.0969 1.4192 1.416 1.4122 1.0965 1.4141 1.0947 1.4149 1.0961 1.4134 1.0962 1.0959 -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 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 10 3 3 3 4 4 18 2 2 2 5 5 20 2 2 6 3 3 3 6 6 22 4 4 5 4 4 8 7 7 10 6 6 11 1 1 1 8 8 12 8 8 9 10 10 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 30 4 18 19 18 19 19 5 20 21 20 21 21 6 7 7 6 22 23 22 23 23 5 9 9 8 24 24 10 11 11 11 25 25 8 12 26 12 26 26 9 27 27 13 14 14 15 28 28 16 29 29 17 31 31 17 32 32 16 33 33 107.9261 103.1446 110.6419 112.7675 110.152 113.2221 106.9513 105.0242 109.2355 112.7666 109.2214 112.7573 107.7641 110.2137 129.211 120.5731 103.0826 112.7681 110.7327 113.197 110.144 106.9571 110.3777 120.1594 129.4594 119.7036 120.5114 119.7619 120.9229 119.2685 119.6968 119.1802 120.7269 120.092 109.9648 111.4762 102.1684 115.007 108.7882 108.6135 121.1149 118.9894 119.8953 120.6124 120.4061 118.8977 120.5869 119.6136 119.7988 120.5534 118.5733 120.8687 120.2231 119.7674 120.0093 120.2792 119.7302 119.989 119.4558 120.2278 120.3162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 30 30 30 4 4 4 18 18 18 19 19 19 3 3 18 18 19 19 2 2 2 20 20 20 21 21 21 2 2 7 7 2 2 6 6 3 3 22 22 23 23 4 4 5 5 4 4 24 24 7 7 7 11 11 11 7 7 10 10 6 6 25 25 1 1 8 8 26 26 10 10 14 14 10 10 13 13 12 12 28 28 12 12 29 29 13 13 31 31 14 14 32 1 1 1 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 12 26 5 20 21 5 20 21 5 20 21 6 7 6 7 6 7 6 22 23 6 22 23 6 22 23 5 9 5 9 8 24 8 24 4 9 4 9 4 9 11 25 11 25 10 11 10 11 1 12 26 1 12 26 9 27 9 27 8 27 8 27 13 14 13 14 13 14 15 28 15 28 16 29 16 29 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 -48.4551 80.318 -163.8511 27.2821 -89.7623 150.4438 -90.4944 152.4612 32.6673 149.7706 32.7262 -87.0677 -17.3263 163.2199 100.7936 -78.6602 -139.51 41.0362 -27.2384 -149.6568 90.5367 89.8157 -32.6027 -152.4092 -150.4061 87.1755 -32.6309 0.0425 -179.3396 179.551 0.1689 179.2679 -2.4841 -0.1368 178.1112 17.2537 -163.4383 139.3841 -41.3079 -100.9344 78.3737 -0.0458 -179.6941 -179.2956 1.0561 -176.1595 -0.0159 5.5793 -178.2771 83.736 -43.0815 -165.1349 -92.3912 140.7913 18.7379 0.1394 -179.6165 176.331 -3.4249 -0.1083 179.6454 179.5424 -0.7039 -169.8461 13.5183 -43.8033 139.5612 78.3443 -98.2912 -176.988 3.3331 -0.3023 -179.9813 177.4001 -1.8293 0.7074 -178.522 -0.2139 179.9366 179.4645 -0.3851 -0.5997 179.8652 178.6118 -0.9232 0.3282 -179.8233 -179.8226 0.0259 0.0754 -179.7729 179.6092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 AuxInfo=1/0/N:17,15,16,3,13,14,5,2,9,11,7,6,12,4,8,10,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OCCC3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s7;s6;s1s8;s8s9;s10;s12;s12;s13;s14;s15s16;s2;s2;s3;s3;s5;s5;s7;s9;s10;s11;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.586092 0.000000 6.717787 1.550351 0.000000 4.370931 1.502386 2.425804 0.000000 6.383813 2.499072 1.550376 2.409013 0.000000 4.953122 2.408978 2.425541 1.419204 1.501989 0.000000 3.141315 2.597934 3.785609 1.385077 3.719329 2.437741 0.000000 2.410277 3.846934 4.776752 2.405502 4.277459 2.788323 1.411014 0.000000 4.546269 3.719235 3.787186 2.436249 2.600608 1.386248 2.831791 2.437042 0.000000 1.438211 5.130615 6.215036 3.796942 5.792027 4.303762 2.534650 1.515845 3.819422 0.000000 3.338533 4.273920 4.773961 2.784288 3.845053 2.403506 2.437085 1.396463 1.406643 2.517231 0.000000 2.431771 5.460440 6.717888 4.350789 6.540480 5.127486 3.020275 2.539532 4.876729 1.517582 3.700782 0.000000 3.728734 5.361320 6.539462 4.366595 6.397695 5.097646 3.262759 2.990169 4.942290 2.532939 3.969211 1.401907 0.000000 2.750667 6.376130 7.752360 5.418086 7.722263 6.335257 4.048567 3.736642 6.153624 2.526424 4.957162 1.401109 2.425015 0.000000 4.845281 6.195454 7.431451 5.433935 7.470677 6.278602 4.399346 4.345331 6.250538 3.816415 5.350318 2.423840 1.397403 2.796165 0.000000 4.141642 7.088987 8.515195 6.307631 8.629405 7.316896 5.008190 4.888237 7.244701 3.812794 6.118245 2.424423 2.797998 1.397391 2.420996 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5.084608 5.211717 4.345521 2.511679 2.351961 0.000000 4.200888 5.066235 5.878494 4.010305 5.882839 4.606222 3.068776 2.787613 4.435001 2.769094 3.589683 2.180506 1.096533 3.436182 2.176189 3.917376 3.442712 5.847362 4.882823 5.669712 6.937251 6.250913 6.739055 3.103649 5.280039 3.049057 3.988330 0.000000 2.395667 6.887109 8.227084 5.874548 8.167948 6.750988 4.483428 4.065563 6.494300 2.741857 5.251994 2.164777 3.427705 1.094675 3.916661 2.187774 3.448659 7.006115 6.841895 8.532380 9.083102 8.926803 8.561189 3.993179 7.412836 3.263517 5.389626 4.332350 0.000000 0.992596 5.177783 6.417361 4.082040 6.128390 4.777982 2.930180 2.552447 4.567874 2.027031 3.555037 2.834447 4.093564 3.066093 5.169084 4.398759 5.298445 5.117441 5.505783 6.974700 7.192283 6.974029 6.299419 2.878053 5.468735 2.851343 3.907636 4.479037 2.636980 0.000000 5.937299 6.631977 7.549412 5.975667 7.929156 6.822728 5.051504 5.103688 6.870189 4.742336 6.072131 3.449315 2.175518 3.918338 1.096128 3.437722 2.180570 7.375926 6.065662 7.169195 8.506438 8.305963 8.838304 4.608501 7.732414 5.063306 6.447384 2.501345 5.012715 6.141651 0.000000 4.839400 8.100966 9.489573 7.356576 9.748022 8.425391 6.016236 5.908247 8.360180 4.738551 7.194820 3.447283 3.917025 2.176844 3.437869 1.096182 2.179037 8.313632 7.719299 9.591886 10.325086 10.474497 10.296779 5.241302 9.333959 5.215198 7.415530 5.013547 2.519415 4.961065 4.346424 0.000000 6.186516 8.000578 9.209236 7.403687 9.654338 8.459792 6.244319 6.304321 8.513992 5.478170 7.515629 3.942539 3.444666 3.446335 2.182757 2.182343 1.095938 8.479810 7.394284 9.021334 10.082445 10.220392 10.419256 5.496080 9.467025 5.894840 7.830586 4.347939 4.357730 6.333043 2.514882 2.514528 0.000000 0.9399787 0.2541221 0.2253173 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= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8192 LenP2D= 27085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.83D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -693.296773829271 -693.395351300168 -0.098577470897 -693.567002804939 -0.171651504771 -693.574266335397 -0.007263530457 -693.581751099026 -0.007484763629 -693.582626719750 -0.000875620725 -693.582650183732 -0.000023463982 -693.582653244139 -0.000003060407 -693.582637797734 0.000015446405 -693.582637947509 -0.000000149775 -693.582638069606 -0.000000122096 -693.582638229426 -0.000000159820 -693.582638232503 -0.000000003077 -693.582638232600 -0.000000000097 -693.582638232637 -0.000000000037 -693.582638232609 0.000000000028 -693.582638233 16 6.907084062199e+02 -3.842560580249e+03 1.343576901546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.23833880e-01 -7.48509202e-01 3.57185312e-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 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 0.005351840 0.014883684 -0.026240259 0.001395173 -0.009058192 -0.002979654 -0.007509927 -0.006560653 0.000513048 -0.011553816 0.001076720 0.002958857 -0.008990818 0.002816158 0.003842676 -0.001271048 -0.012358661 -0.003066667 0.006987832 0.003127320 -0.002668871 0.012777685 0.003949829 0.003120976 0.002770103 0.010166505 0.001472127 0.002326255 0.007188820 0.009603840 -0.005490608 0.008057024 0.004100762 -0.004244706 0.005871728 0.000128699 -0.003359366 0.000433154 0.005698342 0.001923027 0.003065295 -0.008959621 -0.000919600 -0.003273171 0.009336626 0.007117883 -0.003073715 -0.005075170 0.007838663 -0.007113206 0.002797920 0.000613389 -0.001019215 -0.001333184 0.001061423 -0.001313740 -0.000047826 -0.000620301 -0.000976046 0.000777309 -0.001103404 -0.000555447 -0.000610628 -0.000815104 0.000890170 0.001326045 -0.001146632 0.001229918 0.000027729 0.003895316 -0.004612539 -0.001313892 -0.003900344 0.004172669 0.002629936 -0.006170817 -0.008463004 0.002548701 0.003740185 0.003774544 0.000143631 -0.003297973 0.001141929 0.002168889 -0.000785851 0.001441172 -0.001034284 -0.004293591 -0.007631815 -0.003234793 -0.000116882 -0.002234467 0.004754765 0.003985581 -0.001364066 -0.003063335 0.003806436 -0.003678702 0.001677304 0.026240259 0.005592658 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -693.591452993798 -693.591470214790 -0.000017220992 -693.591470209324 0.000000005466 -693.591470263046 -0.000000053722 -693.591470269975 -0.000000006928 -693.591470271517 -0.000000001543 -693.591470271530 -0.000000000012 -693.591470271546 -0.000000000016 -693.591470272 8 6.899380072847e+02 -3.812631066140e+03 1.329048721010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 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 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 -18.756701 -9.956625 -9.912704 -9.910334 -9.908817 -9.908538 -9.904777 -9.904312 -9.903939 -9.903551 -9.902867 -9.902528 -9.901234 -9.901167 -9.900919 -9.899265 -9.897534 -0.923148 -0.793292 -0.772732 -0.741448 -0.697511 -0.680790 -0.669288 -0.655277 -0.628594 -0.600974 -0.552369 -0.541623 -0.523832 -0.522705 -0.508953 -0.464462 -0.455058 -0.432717 -0.423393 -0.413721 -0.401610 -0.394816 -0.385028 -0.383210 -0.368907 -0.367630 -0.359635 -0.354584 -0.332050 -0.322942 -0.315929 -0.309727 -0.306514 -0.301786 -0.297399 -0.290348 -0.287017 -0.273143 -0.227020 -0.224796 -0.219685 -0.215635 -0.205916 -0.044404 -0.038675 -0.034729 -0.030268 0.053488 0.081486 0.082066 0.092643 0.093876 0.100721 0.106052 0.120497 0.128982 0.134978 0.138248 0.142687 0.143912 0.152335 0.158062 0.162329 0.165879 0.171136 0.173508 0.177268 0.190494 0.207584 0.210631 0.216230 0.218278 0.232182 0.236791 0.246731 0.251414 0.260871 0.264308 0.266938 0.275183 0.284478 0.297486 0.299623 0.313288 0.314711 0.326251 0.329117 0.335124 0.342434 0.346697 0.354618 0.359338 0.363401 0.370937 0.373191 0.374628 0.392006 0.397195 0.399485 0.407688 0.414082 0.418321 0.419629 0.431237 0.436431 0.440799 0.446964 0.450779 0.466359 0.478767 0.480846 0.487062 0.496933 0.508200 0.538104 0.540499 0.552658 0.572773 0.576282 0.610339 0.612783 0.621000 0.633065 0.643343 0.657039 0.668689 0.675917 0.691174 0.724568 0.745956 0.774533 0.780894 0.800578 0.831570 0.852216 0.884017 0.906306 0.908873 0.925170 0.934918 0.951205 0.959233 0.967044 0.983702 0.995732 1.024302 1.031377 1.045478 1.052334 1.056967 1.068703 1.099958 1.114646 1.120297 1.129822 1.156529 1.186317 1.193039 1.206021 1.263264 1.310460 1.335045 1.375841 1.381864 1.457296 1.470838 1.495251 1.751497 22.292256 22.376290 22.539896 22.549954 22.562145 22.571746 22.597839 22.631912 22.643463 22.675324 22.683145 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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 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 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 1.13239 0.85940 0.94995 0.91186 1.28623 1.17677 0.96106 0.49926 0.41002 0.25069 1.17427 0.81420 0.72225 0.65929 0.86921 0.89541 0.90779 0.14974 0.17171 0.19408 1.17433 0.81426 0.72507 0.62985 0.88142 0.85841 0.90494 0.15661 0.10343 0.19856 1.17441 0.81383 0.75451 0.43272 0.91839 0.88780 0.77682 -0.13654 -0.06586 0.15686 1.17427 0.81420 0.72247 0.65332 0.88623 0.85988 0.92559 0.14004 0.11957 0.24944 1.17442 0.81386 0.75604 0.43058 0.88541 0.91689 0.77767 -0.06405 -0.13821 0.16126 1.17434 0.81390 0.74468 0.58694 0.92455 0.91702 0.78633 0.14034 0.19629 0.27224 1.17439 0.81398 0.75437 0.38817 0.88639 0.90838 0.79423 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0.25694 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 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 -0.437622 -0.557952 -0.446880 0.287077 -0.545017 0.286129 -0.556627 0.472392 -0.430455 -0.372715 -0.447001 0.361700 -0.373470 -0.416798 -0.233495 -0.219651 -0.247613 0.225690 0.229071 0.224414 0.218611 0.227502 0.226346 0.272165 0.239917 0.239937 0.234910 0.249136 0.274766 0.339316 0.224672 0.224579 0.226965 0.00000 -7.97530050e-01 -7.48154402e-01 3.07982420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0271 -1.9016 0.7828 2.8876 -91.6816 -99.8311 -98.0592 -4.3993 -0.3496 4.3905 4.8424 -3.3072 -1.5352 -4.3993 -0.3496 4.3905 -6.7112 -0.3492 -0.6892 -3.7199 -28.4061 -0.7327 8.8242 -15.7783 22.9603 -4.0891 -4865.5114 -1092.1649 -536.4349 -61.8117 59.8575 44.6431 134.2440 133.6703 90.5479 -994.1739 -923.4522 -306.1290 38.0278 67.7047 -2.5010 0 -693.5914703 8.448E-9 1.473E-5 3.600199,-2.4587958,-1.1414032,-3.2707955,-0.2599509,3.2641948 C01 [X(C16H16O1)] -0.7975301 -0.7481544 0.3079824 @ -0.000003306 0.000031715 -0.000045215 0.000005091 0.000003810 -0.000006169 0.000015726 -0.000002109 0.000022084 0.000022592 -0.000009391 -0.000011260 0.000002866 -0.000003440 -0.000023085 -0.000009762 0.000020837 0.000012890 -0.000019142 -0.000020563 -0.000001333 0.000001668 0.000038798 0.000007958 -0.000018857 -0.000026038 0.000012779 0.000000554 -0.000030639 0.000077419 0.000015118 -0.000016681 -0.000002750 0.000009803 0.000021817 -0.000041973 0.000005281 0.000002596 0.000015223 -0.000015379 0.000004888 0.000009793 -0.000014513 -0.000000568 -0.000003576 0.000004001 -0.000000879 0.000003127 0.000007278 0.000003091 -0.000011417 -0.000007326 0.000001834 0.000001526 0.000006557 -0.000003774 -0.000009879 -0.000003161 -0.000005275 -0.000008994 -0.000001987 -0.000005577 -0.000004377 -0.000000226 -0.000000687 0.000004922 -0.000005122 -0.000012936 0.000007534 0.000005260 0.000000924 -0.000001928 -0.000000300 -0.000000042 0.000004448 -0.000002218 -0.000003377 0.000005185 -0.000004625 0.000000852 0.000007287 -0.000002704 -0.000001793 -0.000001335 0.000003977 0.000010914 0.000000119 -0.000002562 -0.000007420 -0.000005772 0.000003948 -0.000001265 -0.000002712 -0.000001365 0.000005837 -0.000006256 0.000002836 0.000004541 -0.000004264 208.17059999999992 AuxInfo=1/0/N:17,15,16,3,13,14,5,2,9,11,7,6,12,4,8,10,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OCCC3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s7;s6;s1s8;s8s9;s10;s12;s12;s13;s14;s15s16;s2;s2;s3;s3;s5;s5;s7;s9;s10;s11;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000285890 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:17,15,16,3,13,14,5,2,9,11,7,6,12,4,8,10,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OCCC3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s7;s6;s1s8;s8s9;s10;s12;s12;s13;s14;s15s16;s2;s2;s3;s3;s5;s5;s7;s9;s10;s11;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18170.inp" -scrdir="/scratch/" chk=000285890-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 000285890 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 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 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 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 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| 0.000167 0.000061 0.051444 0.014753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.363666e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1100.0528545120 202 472 202 60 60 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 33 33 33 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 0 208.17059999999992 AuxInfo=1/0/N:17,15,16,3,13,14,5,2,9,11,7,6,12,4,8,10,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OCCC3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s7;s6;s1s8;s8s9;s10;s12;s12;s13;s14;s15s16;s2;s2;s3;s3;s5;s5;s7;s9;s10;s11;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.751447 0.000000 6.888174 1.561534 0.000000 4.493469 1.524230 2.417478 0.000000 6.468762 2.478215 1.561683 2.418382 0.000000 5.022277 2.416474 2.416095 1.421017 1.523636 0.000000 3.275335 2.648646 3.787186 1.407184 3.752754 2.456345 0.000000 2.469904 3.911441 4.790937 2.446940 4.343541 2.834871 1.422520 0.000000 4.552957 3.750536 3.788984 2.452786 2.652388 1.408937 2.844634 2.467072 0.000000 1.488074 5.212841 6.243958 3.853031 5.868157 4.360773 2.567237 1.527645 3.857743 0.000000 3.333661 4.322647 4.775850 2.812923 3.902068 2.435708 2.450536 1.417639 1.415312 2.547384 0.000000 2.500018 5.568395 6.731822 4.438204 6.670348 5.238214 3.066594 2.584522 4.984823 1.536670 3.795429 0.000000 3.821348 5.489944 6.513731 4.485735 6.598785 5.274139 3.314842 3.067193 5.133751 2.568404 4.133393 1.419228 0.000000 2.819607 6.507505 7.813415 5.522157 7.850993 6.447040 4.124043 3.793010 6.253333 2.563039 5.044225 1.416040 2.441664 0.000000 4.953931 6.359983 7.420482 5.584052 7.712066 6.488565 4.479229 4.440887 6.472310 3.868650 5.533967 2.459313 1.412203 2.822228 0.000000 4.229902 7.252273 8.580488 6.443388 8.805250 7.471709 5.104528 4.969719 7.391938 3.866159 6.244612 2.457759 2.820861 1.414077 2.442672 0.000000 5.123620 7.191942 8.409601 6.476028 8.749449 7.495776 5.258443 5.237869 7.491898 4.382320 6.455157 2.846601 2.451111 2.452117 1.414925 1.413415 0.000000 5.832655 1.109432 2.211487 2.172390 2.989569 3.021732 3.105605 4.366372 4.299422 5.571383 4.830265 5.995094 6.129119 6.774116 6.995839 7.562436 7.668047 0.000000 6.080491 1.104869 2.234831 2.207275 3.420404 3.297784 2.944334 4.307707 4.550386 5.443571 4.942109 5.489883 5.234373 6.345162 5.888746 6.889855 6.689087 1.779423 0.000000 7.358248 2.190806 1.106012 2.906061 2.190753 2.905038 4.143568 5.100639 4.146494 6.518553 5.087040 6.848492 6.401056 7.989590 7.198048 8.638066 8.287845 3.075645 2.424315 0.000000 7.745460 2.233986 1.103777 3.364643 2.234003 3.363180 4.721256 5.780506 4.723141 7.217054 5.765508 7.704979 7.527152 8.715474 8.384510 9.461802 9.316197 2.449089 2.793913 1.785080 0.000000 7.204953 3.419938 2.234974 3.298479 1.104872 2.206442 4.551550 4.962671 2.949880 6.480974 4.302374 7.288765 7.088314 8.552696 8.192141 9.486177 9.331404 4.039159 4.227572 2.423719 2.794632 0.000000 6.710030 2.991054 2.212786 3.024594 1.109441 2.171774 4.303494 4.852154 3.107709 6.336851 4.357512 7.271285 7.375168 8.372927 8.533867 9.407255 9.485187 3.111558 4.040647 3.076323 2.450487 1.779500 0.000000 3.357943 2.937612 4.318140 2.179766 4.597041 3.452760 1.097089 2.185532 3.941431 2.777476 3.444921 2.778022 3.041899 3.575461 3.973445 4.391076 4.565099 3.260568 2.884888 4.626369 5.159534 5.444464 5.131376 0.000000 5.373498 4.598639 4.328257 3.451277 2.946725 2.182893 3.940792 3.457065 1.096194 4.728155 2.181861 5.921582 6.044256 7.202774 7.385436 8.360844 8.446362 5.125735 5.449972 4.643533 5.168118 2.903432 3.259535 5.037520 0.000000 2.032630 6.044307 6.910186 4.597325 6.353043 4.831053 3.448678 2.155328 4.029738 1.106056 2.618972 2.160951 2.982956 3.122942 4.258241 4.360636 4.823507 6.470838 6.330580 7.126745 7.921413 6.825364 6.831853 3.810375 4.708966 0.000000 3.431939 5.418423 5.809992 3.909782 4.819103 3.431343 3.440389 2.172600 2.180338 2.731741 1.096911 4.069336 4.487859 5.259057 5.885150 6.494733 6.764311 5.904840 6.027915 6.084625 6.791653 5.084608 5.211717 4.345521 2.511679 2.351961 0.000000 4.200889 5.066235 5.878493 4.010306 5.882839 4.606222 3.068776 2.787614 4.435001 2.769094 3.589683 2.180506 1.096533 3.436182 2.176189 3.917376 3.442712 5.847362 4.882823 5.669712 6.937251 6.250912 6.739055 3.103649 5.280039 3.049058 3.988330 0.000000 2.395667 6.887109 8.227084 5.874548 8.167948 6.750988 4.483428 4.065563 6.494301 2.741857 5.251994 2.164777 3.427704 1.094675 3.916661 2.187774 3.448658 7.006116 6.841895 8.532380 9.083102 8.926803 8.561189 3.993179 7.412836 3.263517 5.389626 4.332350 0.000000 0.992597 5.177782 6.417361 4.082040 6.128390 4.777982 2.930180 2.552447 4.567875 2.027031 3.555037 2.834448 4.093564 3.066092 5.169084 4.398758 5.298444 5.117441 5.505784 6.974700 7.192283 6.974029 6.299419 2.878053 5.468735 2.851343 3.907636 4.479037 2.636980 0.000000 5.937300 6.631977 7.549411 5.975667 7.929156 6.822728 5.051505 5.103688 6.870189 4.742336 6.072131 3.449315 2.175518 3.918339 1.096129 3.437723 2.180571 7.375926 6.065662 7.169195 8.506438 8.305963 8.838304 4.608501 7.732413 5.063307 6.447384 2.501345 5.012715 6.141651 0.000000 4.839400 8.100966 9.489574 7.356577 9.748023 8.425391 6.016237 5.908247 8.360181 4.738551 7.194820 3.447284 3.917025 2.176845 3.437869 1.096182 2.179037 8.313633 7.719299 9.591886 10.325086 10.474497 10.296779 5.241303 9.333959 5.215198 7.415530 5.013547 2.519415 4.961065 4.346424 0.000000 6.186517 8.000578 9.209236 7.403687 9.654338 8.459791 6.244319 6.304322 8.513992 5.478170 7.515629 3.942539 3.444666 3.446335 2.182757 2.182344 1.095939 8.479811 7.394283 9.021335 10.082445 10.220391 10.419256 5.496080 9.467025 5.894840 7.830586 4.347939 4.357730 6.333043 2.514883 2.514528 0.000000 C16H16O 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 0 208.17059999999992 AuxInfo=1/0/N:17,15,16,3,13,14,5,2,9,11,7,6,12,4,8,10,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OCCC3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s4;s7;s6;s1s8;s8s9;s10;s12;s12;s13;s14;s15s16;s2;s2;s3;s3;s5;s5;s7;s9;s10;s11;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9399787 0.2541221 0.2253173 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= 9045 NPrTT= 46158 LenC2= 8192 LenP2D= 27085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.83D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 201 201 201 201 201 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -693.325996360256 -693.413437346722 -0.087440986466 -693.570264968507 -0.156827621785 -693.579604634075 -0.009339665568 -693.590223961767 -0.010619327692 -693.591346121217 -0.001122159450 -693.591375737665 -0.000029616448 -693.591379594108 -0.000003856444 -693.591499477679 -0.000119883571 -693.591499540675 -0.000000062996 -693.591499767842 -0.000000227167 -693.591499902201 -0.000000134359 -693.591499909331 -0.000000007130 -693.591499909627 -0.000000000296 -693.591499909701 -0.000000000074 -693.591499909723 -0.000000000022 -693.591499910 16 6.899378077286e+02 -3.812630956203e+03 1.329048794052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389125. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 3.51D+02 6.73D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 7.07D+01 1.05D+00. 99 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 2.61D-01 5.79D-02. 99 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 6.39D-05 7.71D-04. 64 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 1.69D-08 9.18D-06. 3 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 8.96D-13 6.10D-08. 3 vectors produced by pass 6 Test12= 8.52D-15 1.00D-09 XBig12= 7.40D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 466 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.588 5.698 156.707 -18.284 -4.027 127.910 358.702 13.811 302.584 -53.997 -9.171 248.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2042.800S 2018-03-28T12:10:08.000+02:00 -18.75670 -9.95662 -9.91270 -9.91033 -9.90882 -9.90854 -9.90478 -9.90431 -9.90394 -9.90355 -9.90287 -9.90253 -9.90123 -9.90117 -9.90092 -9.89926 -9.89754 -0.92315 -0.79329 -0.77275 -0.74145 -0.69751 -0.68079 -0.66929 -0.65527 -0.62859 -0.60097 -0.55237 -0.54162 -0.52383 -0.52270 -0.50895 -0.46448 -0.45506 -0.43271 -0.42339 -0.41372 -0.40161 -0.39482 -0.38502 -0.38321 -0.36890 -0.36762 -0.35963 -0.35458 -0.33205 -0.32294 -0.31593 -0.30972 -0.30651 -0.30178 -0.29740 -0.29035 -0.28702 -0.27314 -0.22702 -0.22479 -0.21968 -0.21563 -0.20591 -0.04440 -0.03867 -0.03473 -0.03027 0.05349 0.08148 0.08206 0.09264 0.09388 0.10072 0.10604 0.12049 0.12898 0.13497 0.13825 0.14269 0.14391 0.15233 0.15807 0.16232 0.16588 0.17114 0.17351 0.17728 0.19051 0.20759 0.21063 0.21623 0.21827 0.23220 0.23682 0.24674 0.25142 0.26088 0.26432 0.26694 0.27518 0.28450 0.29748 0.29967 0.31328 0.31472 0.32625 0.32910 0.33511 0.34244 0.34669 0.35461 0.35931 0.36337 0.37093 0.37318 0.37461 0.39201 0.39714 0.39947 0.40769 0.41406 0.41830 0.41961 0.43122 0.43643 0.44082 0.44696 0.45077 0.46637 0.47878 0.48083 0.48708 0.49693 0.50820 0.53808 0.54050 0.55266 0.57281 0.57627 0.61033 0.61278 0.62101 0.63307 0.64335 0.65707 0.66864 0.67594 0.69115 0.72456 0.74594 0.77453 0.78088 0.80059 0.83157 0.85222 0.88404 0.90630 0.90887 0.92518 0.93492 0.95121 0.95924 0.96705 0.98369 0.99573 1.02430 1.03139 1.04549 1.05232 1.05697 1.06870 1.09996 1.11465 1.12031 1.12983 1.15650 1.18631 1.19303 1.20605 1.26327 1.31047 1.33503 1.37583 1.38187 1.45728 1.47085 1.49524 1.75150 22.29225 22.37629 22.53990 22.54995 22.56214 22.57175 22.59784 22.63191 22.64346 22.67532 22.68314 22.68744 22.70133 22.75186 22.78208 22.80832 41.52738 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 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 -0.437655 -0.558097 -0.446761 0.287261 -0.545082 0.285924 -0.556568 0.472392 -0.430350 -0.372654 -0.447073 0.361725 -0.373383 -0.417022 -0.233478 -0.219653 -0.247620 0.225726 0.229072 0.224408 0.218593 0.227528 0.226369 0.272172 0.239911 0.239890 0.234928 0.249149 0.274793 0.339312 0.224689 0.224570 0.226983 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 -0.098342 -0.103300 -0.003760 0.287261 -0.091185 0.285924 -0.284396 0.472392 -0.190439 -0.132764 -0.212145 0.361725 -0.124234 -0.142229 -0.008789 0.004917 -0.020637 0.00000 7.96631454e-01 -8.09516972e-01 1.52736135e-02 2.19588062e+02 5.69759020e+00 1.56706985e+02 -1.82837683e+01 -4.02670337e+00 1.27910466e+02 -0.0007 0.0005 0.0007 0.8393 6.2490 9.4855 28.8661 34.8780 52.5055 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6880 34.5770 52.4906 105.7449 149.9249 167.4291 182.9175 214.3015 254.0437 265.7008 286.6973 343.8490 394.3621 407.0562 412.5936 447.3929 453.4985 517.1771 581.0851 586.6651 615.7761 620.1040 639.5034 705.1988 719.6148 726.0160 753.7207 789.0066 828.4830 840.7288 853.3596 861.6363 876.0489 907.2098 917.0203 920.5229 934.9783 950.0754 957.5745 984.7542 989.7355 1000.7099 1018.6956 1026.6320 1049.2008 1078.3776 1091.1533 1126.1402 1137.6991 1165.6048 1168.9093 1180.9298 1192.7859 1198.6756 1202.0412 1211.3138 1235.9924 1258.6263 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