Gaussian 09 GINC-KIMIK2123 CBGUSER 000086421 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 351.0682063999998 0 1 AuxInfo=1/0/N:23,22,10,11,12,13,21,19,16,20,17,18,15,14,9,2,1,3,4,8,6,7,5/E:(3,4)(5,6)(18,19)/CRV:1.2,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1/rA:36ClClFFOO1ONCCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s9;s8s10;s8s11;s5s6s8;s5;s15;s1s15;s7s16;s17;s2s18s19;s7;s21;s22;s10;s10;s11;s11;s12;s12;s13;s13;s16;s19;s21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6605.inp" -scrdir="/scratch/" chk=000086421.chk nprocshared=8 mem=31GB #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 000086421 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 35 35 19 19 16 16 16 14 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 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 1 1 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 5 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 18 19 19 21 21 21 22 23 17 20 9 9 14 15 14 18 21 12 13 14 10 11 12 24 25 13 26 27 28 29 30 31 16 17 18 32 19 20 20 33 22 34 35 23 36 1.725 1.7253 1.3555 1.3579 1.3977 1.3986 1.2304 1.3632 1.4258 1.4677 1.4639 1.3982 1.5216 1.5216 1.5266 1.0956 1.0969 1.5259 1.0969 1.0954 1.0931 1.0963 1.0963 1.0945 1.3766 1.3752 1.3949 1.086 1.3948 1.3947 1.3949 1.0881 1.4633 1.0976 1.0958 1.2003 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 14 18 12 12 13 3 3 3 4 4 10 9 9 9 12 12 24 9 9 9 13 13 26 8 8 8 10 10 28 8 8 8 11 11 30 5 5 6 5 5 16 15 15 18 1 1 15 7 7 16 17 17 20 2 2 18 7 7 7 22 22 34 5 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 15 21 13 14 14 4 10 11 10 11 11 12 24 25 24 25 25 13 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 6 8 8 16 17 17 18 32 32 15 19 19 16 20 20 20 33 33 18 19 19 22 34 35 34 35 35 114.1274 116.9977 115.4346 124.0853 120.4481 106.5781 109.6473 109.644 109.3156 109.3169 112.1791 111.1193 109.8357 109.2515 109.6455 109.8933 107.005 111.0268 109.2518 109.8652 109.9345 109.6702 107.0057 110.7115 111.5778 107.1215 109.543 110.4624 107.3479 110.8324 107.2891 110.7914 110.5265 109.8657 107.4521 123.3984 112.3896 124.212 117.2998 119.9083 122.7917 118.5833 120.5046 120.9103 122.315 119.0638 118.6211 118.773 121.2222 120.0048 119.9982 119.998 120.0038 120.9673 119.0316 120.0009 110.5085 110.6173 108.679 109.116 109.6649 108.2168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 21 22 21 22 22 23 22 23 23 36 23 36 2 2 2 2 -1 -1 -2 -2 180.0763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9882 179.9309 180.0052 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 15 15 14 14 21 21 18 18 18 13 13 13 14 14 14 12 12 12 14 14 14 12 12 13 13 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 10 10 10 9 9 9 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 5 5 17 17 5 5 16 16 15 15 32 32 1 1 15 15 7 7 16 16 17 17 33 33 5 5 5 5 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 15 15 18 18 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 8 16 17 16 20 22 34 35 10 28 29 10 28 29 11 30 31 11 30 31 5 6 5 6 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 8 28 29 8 28 29 8 28 29 8 30 31 8 30 31 8 30 31 18 32 18 32 1 19 1 19 7 20 7 20 20 33 20 33 2 19 2 19 2 18 2 18 -0.0452 -179.9965 -89.9951 90.1389 -60.0044 120.0174 -152.3209 -31.3706 87.2996 -55.2207 -177.5042 65.2802 126.8343 4.5508 -112.6648 55.3604 -65.3938 177.5951 -126.6138 112.6319 -4.3791 -0.0427 -179.9935 -177.89 2.1593 -174.9823 63.5195 -53.5645 68.5197 -52.9784 -170.0625 -52.9078 -174.4059 68.51 175.0091 53.5993 -63.5029 -68.4941 170.096 52.9939 52.9326 -68.4772 174.4207 52.3759 175.8404 -66.115 173.9852 -62.5504 55.4943 -68.6656 54.7989 172.8436 -52.5829 66.2336 -175.3559 68.4259 -172.7576 -54.3472 -174.1851 -55.3686 63.0419 -179.8588 0.6211 0.003 -179.5171 -0.0056 179.865 -179.8639 0.0066 -179.9915 -0.013 -0.4734 179.5051 179.8686 -0.0814 -0.0062 -179.9563 -0.1298 179.9914 179.8922 0.0134 -179.8848 -0.0037 0.0652 179.9464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 216 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 36 36 36 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= 14878 NPrTT= 75211 LenC2= 11718 LenP2D= 36102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.09D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00292 0.00424 0.00640 0.00680 0.01213 0.01620 0.01795 0.01929 0.02077 0.02153 0.02161 0.02196 0.02206 0.02280 0.02310 0.02373 0.02406 0.02507 0.02958 0.03111 0.03662 0.04344 0.04545 0.04902 0.05113 0.05372 0.06010 0.06155 0.06182 0.06716 0.07350 0.07442 0.07590 0.07874 0.07908 0.08667 0.09080 0.09216 0.09821 0.10566 0.10811 0.12171 0.13811 0.14819 0.15294 0.15714 0.16009 0.16560 0.16954 0.19138 0.20191 0.21083 0.23038 0.23164 0.23447 0.24623 0.24741 0.24902 0.24988 0.25713 0.26250 0.27261 0.28244 0.28492 0.29377 0.29911 0.31357 0.32715 0.33850 0.33959 0.34023 0.34079 0.34100 0.34133 0.34143 0.34190 0.34258 0.34387 0.34453 0.35021 0.35223 0.35481 0.36619 0.37037 0.37924 0.39184 0.41076 0.42944 0.43475 0.44421 0.45522 0.47533 0.47992 0.49158 0.51501 0.51835 0.53624 0.56334 0.72847 0.88764 1.05896 RFO step: Lambda=-2.22817622D-07. 1 2 3 0.00189786 0.00000621 0.00000000 0.00000157 0.00000113 0.00000113 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.43011 3.41653 2.72338 2.75539 2.69106 2.66277 2.37788 2.63628 2.80942 2.80001 2.79602 2.59921 2.88166 2.88277 2.92777 2.08512 2.08649 2.92829 2.08651 2.08519 2.07354 2.09175 2.09112 2.07935 2.67190 2.67030 2.67657 2.05934 2.65818 2.68368 2.65337 2.06498 2.76383 2.09599 2.09576 2.32567 2.03156 2.17229 2.03438 2.01413 2.18771 2.07977 1.82956 1.92008 1.91732 1.88833 1.88805 2.01114 1.91993 1.90523 1.89742 1.92439 1.92496 1.89140 1.92076 1.89565 1.90523 1.92381 1.92566 1.89217 1.92372 1.91035 1.89350 1.93010 1.90749 1.89812 1.92393 1.90193 1.89236 1.91388 1.93384 1.89733 2.17956 1.90577 2.19785 2.18056 2.00903 2.09304 2.09306 2.05998 2.12984 2.09830 2.08150 2.10339 2.16584 2.03562 2.08172 2.08615 2.09920 2.09784 2.09259 2.08158 2.10902 1.89297 1.90816 1.90927 1.92750 1.92946 1.89637 3.18104 3.13031 3.13969 3.14137 0.02686 -3.11751 -0.26828 2.90932 -0.01218 3.13018 -3.12695 -1.02421 1.05046 -1.00574 -3.13221 1.08219 2.07466 -0.05181 -2.12059 1.00460 -1.09654 3.12424 -2.07984 2.10221 0.03980 0.02791 -3.11650 3.10620 -0.03821 -3.07936 1.09013 -0.96990 1.21455 -0.89914 -2.95917 -0.90060 -3.01429 1.20887 3.07999 0.97254 -1.08741 -1.21551 2.96023 0.90027 0.89979 -1.20766 3.01557 0.90202 3.01676 -1.17741 3.00419 -1.16427 0.92476 -1.19080 0.92393 3.01295 -0.90060 1.19333 -2.99539 1.18983 -2.99942 -0.90495 -3.00412 -0.91018 1.18428 -3.10635 0.06143 -0.00239 -3.11779 -0.03167 3.10874 -3.13920 0.00121 -3.13874 0.00206 -0.02442 3.11638 3.14072 -0.00149 0.00029 3.14127 -0.00128 3.14030 3.14104 -0.00056 3.14097 -0.00062 -0.00001 -3.14159 -0.00002 0.00004 0.00005 0.00000 0.00020 0.00009 -0.00011 0.00001 0.00004 0.00000 0.00005 -0.00003 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00009 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00008 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00006 -0.00013 0.00007 0.00008 -0.00006 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00007 0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00013 -0.00004 -0.00007 -0.00006 0.00019 0.00023 -0.00005 -0.00011 -0.00003 0.00009 0.00000 0.00002 -0.00004 0.00003 0.00007 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00003 -0.00002 0.00008 0.00009 -0.00005 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00005 0.00003 -0.00002 0.00004 0.00003 0.00002 -0.00012 0.00003 0.00000 -0.00006 0.00002 -0.00003 0.00004 0.00005 -0.00002 0.00006 -0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00005 0.00005 -0.00009 -0.00001 -0.00001 0.00007 -0.00014 0.00007 0.00019 -0.00021 0.00003 -0.00002 0.00006 -0.00003 0.00003 -0.00003 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00003 0.00000 0.00002 0.00006 0.00016 -0.00008 0.00020 -0.00178 -0.00147 0.00117 0.00118 -0.00006 -0.00005 -0.00008 -0.00014 -0.00011 0.00024 0.00025 0.00029 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-0.00004 -0.00009 0.00010 0.00004 -0.00002 0.00001 0.00000 -0.00003 -0.00013 0.00030 -0.00227 -0.00209 0.00443 0.00409 -0.00070 -0.00068 -0.00002 -0.00005 -0.00003 0.00047 0.00052 0.00058 0.00113 0.00119 0.00124 -0.00005 0.00007 0.00006 -0.00067 -0.00055 -0.00056 -0.00121 -0.00103 -0.00052 -0.00034 0.00003 0.00028 0.00024 -0.00001 0.00024 0.00020 0.00003 0.00028 0.00023 0.00013 0.00006 0.00004 0.00020 0.00013 0.00011 0.00021 0.00013 0.00012 -0.00036 -0.00053 -0.00048 -0.00046 -0.00063 -0.00058 -0.00058 -0.00075 -0.00071 -0.00027 -0.00033 -0.00029 -0.00029 -0.00035 -0.00032 -0.00018 -0.00024 -0.00021 0.00001 -0.00037 0.00035 -0.00003 0.00007 0.00006 -0.00026 -0.00027 -0.00008 -0.00011 0.00031 0.00028 -0.00006 0.00010 -0.00005 0.00012 -0.00024 -0.00024 -0.00021 -0.00021 0.00029 0.00029 0.00012 0.00012 3.43003 3.41668 2.72347 2.75540 2.69170 2.66304 2.37771 2.63629 2.80953 2.80013 2.79608 2.59918 2.88153 2.88276 2.92775 2.08512 2.08648 2.92825 2.08649 2.08519 2.07356 2.09176 2.09115 2.07932 2.67190 2.67039 2.67659 2.05932 2.65823 2.68371 2.65336 2.06498 2.76382 2.09599 2.09576 2.32569 2.03156 2.17238 2.03442 2.01413 2.18781 2.07969 1.82962 1.92001 1.91738 1.88836 1.88801 2.01112 1.92011 1.90520 1.89748 1.92411 1.92500 1.89142 1.92063 1.89562 1.90524 1.92394 1.92565 1.89219 1.92376 1.91018 1.89355 1.93012 1.90752 1.89813 1.92400 1.90191 1.89230 1.91375 1.93392 1.89738 2.17967 1.90544 2.19807 2.18102 2.00859 2.09303 2.09299 2.06010 2.12980 2.09837 2.08139 2.10343 2.16571 2.03564 2.08184 2.08613 2.09913 2.09793 2.09257 2.08166 2.10896 1.89292 1.90806 1.90936 1.92755 1.92944 1.89638 3.18104 3.13028 3.13956 3.14167 0.02459 -3.11960 -0.26386 2.91342 -0.01289 3.12950 -3.12697 -1.02426 1.05043 -1.00527 -3.13169 1.08277 2.07580 -0.05063 -2.11935 1.00455 -1.09647 3.12430 -2.08052 2.10166 0.03924 0.02670 -3.11753 3.10568 -0.03855 -3.07933 1.09042 -0.96966 1.21454 -0.89889 -2.95897 -0.90057 -3.01401 1.20910 3.08012 0.97260 -1.08737 -1.21531 2.96035 0.90039 0.90000 -1.20753 3.01569 0.90166 3.01623 -1.17789 3.00373 -1.16489 0.92417 -1.19139 0.92318 3.01225 -0.90087 1.19301 -2.99568 1.18954 -2.99977 -0.90527 -3.00431 -0.91043 1.18407 -3.10635 0.06106 -0.00204 -3.11782 -0.03160 3.10880 -3.13946 0.00094 -3.13883 0.00195 -0.02412 3.11667 3.14065 -0.00139 0.00024 3.14139 -0.00152 3.14007 3.14083 -0.00077 3.14126 -0.00032 0.00012 -3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000028 0.008914 0.001898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.593737e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 5 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 18 19 19 21 21 21 22 23 17 20 9 9 14 15 14 18 21 12 13 14 10 11 12 24 25 13 26 27 28 29 30 31 16 17 18 32 19 20 20 33 22 34 35 23 36 1.8151 1.8079 1.4411 1.4581 1.4241 1.4091 1.2583 1.3951 1.4867 1.4817 1.4796 1.3754 1.5249 1.5255 1.5493 1.1034 1.1041 1.5496 1.1041 1.1034 1.0973 1.1069 1.1066 1.1003 1.4139 1.4131 1.4164 1.0898 1.4066 1.4201 1.4041 1.0927 1.4626 1.1092 1.109 1.2307 1.0751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 14 18 12 12 13 3 3 3 4 4 10 9 9 9 12 12 24 9 9 9 13 13 26 8 8 8 10 10 28 8 8 8 11 11 30 5 5 6 5 5 16 15 15 18 1 1 15 7 7 16 17 17 20 2 2 18 7 7 7 22 22 34 5 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 15 21 13 14 14 4 10 11 10 11 11 12 24 25 24 25 25 13 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 6 8 8 16 17 17 18 32 32 15 19 19 16 20 20 20 33 33 18 19 19 22 34 35 34 35 35 124.4628 116.5614 115.401 125.3465 119.162 104.8263 110.0127 109.8546 108.1933 108.1772 115.23 110.0037 109.1615 108.7139 110.2595 110.292 108.369 110.0513 108.6127 109.1619 110.2259 110.3322 108.4133 110.2208 109.455 108.4893 110.5867 109.2909 108.7542 110.2331 108.9728 108.424 109.6571 110.8008 108.7092 124.8795 109.1925 125.9277 124.9368 115.1091 119.9223 119.9233 118.028 122.031 120.2235 119.2611 120.5154 124.0936 116.6326 119.2738 119.5274 120.2755 120.1972 119.8964 119.2659 120.8377 108.459 109.3294 109.3928 110.4378 110.55 108.6539 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 A63 A64 A65 21 22 21 22 23 22 23 36 23 2 2 2 -1 -1 -2 182.2603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3535 179.891 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 15 15 14 14 21 21 18 18 18 13 13 13 14 14 14 12 12 12 14 14 14 12 12 13 13 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 10 10 10 9 9 9 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 5 5 17 17 5 5 16 16 15 15 32 32 1 1 15 15 7 7 16 16 17 17 33 5 5 5 5 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 14 14 15 15 18 18 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 8 16 17 16 20 22 34 35 10 28 29 10 28 29 11 30 31 11 30 31 5 6 5 6 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 8 28 29 8 28 29 8 28 29 8 30 31 8 30 31 8 30 31 18 32 18 32 1 19 1 19 7 20 7 20 20 33 20 33 2 19 2 19 2 18 2 1.5392 -178.6201 -15.3715 166.6919 -0.6981 179.3459 -179.1609 -58.6828 60.187 -57.6245 -179.4626 62.0052 118.8695 -2.9686 -121.5008 57.5591 -62.8271 179.0058 -119.1663 120.4475 2.2804 1.599 -178.5625 177.9721 -2.1894 -176.4344 62.46 -55.5711 69.5888 -51.5168 -169.5479 -51.6003 -172.7059 69.263 176.4705 55.7226 -62.304 -69.6436 169.6084 51.5818 51.5542 -69.1937 172.7797 51.6822 172.8474 -67.4604 172.1273 -66.7076 52.9846 -68.2279 52.9373 172.6295 -51.6008 68.373 -171.623 68.1723 -171.8539 -51.8498 -172.1236 -52.1497 67.8543 -177.981 3.5197 -0.1369 -178.6362 -1.8148 178.1176 -179.8631 0.0693 -179.8368 0.118 -1.3994 178.5555 179.9498 -0.0856 0.0168 179.9814 -0.0736 179.9261 179.9683 -0.0321 179.9643 -0.0353 -0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.0682063999998 AuxInfo=1/0/N:23,22,10,11,12,13,21,19,16,20,17,18,15,14,9,2,1,3,4,8,6,7,5/E:(3,4)(5,6)(18,19)/CRV:1.2,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1/rA:36ClClFFOO1ONCCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s9;s8s10;s8s11;s5s6s8;s5;s15;s1s15;s7s16;s17;s2s18s19;s7;s21;s22;s10;s10;s11;s11;s12;s12;s13;s13;s16;s19;s21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.374928 0.000000 6.842645 11.595970 0.000000 7.327641 11.367839 2.175205 0.000000 3.004769 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1.103436 3.943713 2.192491 4.459408 6.862929 7.394401 7.865387 8.777457 9.172144 9.570131 9.103986 10.339091 11.398685 4.295233 3.890018 1.790630 0.000000 3.172442 7.849194 4.603798 3.995777 2.204651 3.903006 7.150896 2.117183 3.473473 2.190866 3.960487 1.097272 3.432472 2.644916 3.450514 4.689045 3.811699 5.890517 5.210091 6.091449 7.399984 8.858902 10.084547 2.579770 2.493738 4.235655 4.980979 0.000000 4.906680 9.333166 4.145731 2.706670 3.463264 4.334256 8.281277 2.112091 2.816778 2.181446 3.372611 1.106907 2.767543 3.240405 4.821074 5.835532 5.426927 7.147875 6.809810 7.553719 8.273595 9.689821 10.881456 2.477375 3.096833 4.088148 4.144237 1.791715 0.000000 6.719001 10.113876 4.157053 2.723569 4.290340 3.593949 8.339178 2.116201 2.831268 3.388591 2.186173 2.780750 1.106573 3.179557 5.582850 6.098005 6.657911 7.509831 7.965688 8.328989 7.880254 9.158005 10.251234 4.161541 4.102478 3.098901 2.479392 3.763106 2.585254 0.000000 6.656299 9.285461 4.606159 4.006742 3.901401 2.358174 7.251057 2.104525 3.478002 3.957349 2.196130 3.426580 1.100344 2.502911 4.971982 5.194530 6.218421 6.574664 7.407061 7.553290 6.654463 7.874875 8.936196 4.979237 4.229547 2.491349 2.593456 4.216556 3.750634 1.793431 0.000000 4.958774 4.998138 7.926836 7.587296 2.740513 2.160179 2.786105 4.092318 6.803822 6.221687 6.046386 5.140144 4.931516 2.731593 2.152854 1.089757 3.420851 2.197953 3.921658 3.450488 2.555139 4.000328 5.218614 7.115104 6.017855 5.821523 6.858984 4.889844 5.759652 5.564300 4.494251 0.000000 2.915845 2.907254 9.708815 9.707011 4.554271 6.346326 4.565007 6.799056 8.859501 7.549722 8.913084 6.757703 8.213400 5.875164 3.438912 3.925382 2.173156 3.445817 1.092739 2.170031 5.874617 6.955586 7.985690 7.896749 7.089022 8.627158 9.989399 5.781898 7.444645 8.825026 8.361528 5.014341 0.000000 6.808613 4.952507 10.106707 9.590568 4.917491 4.109220 2.128857 6.167795 8.936663 8.443591 8.055600 7.255845 6.812628 4.881693 4.129907 2.786361 5.097212 2.726430 5.073220 4.057540 1.109152 2.121838 3.242435 9.324537 8.308396 7.881925 8.734070 7.008820 7.711390 7.276378 6.197363 2.308949 6.079268 0.000000 6.827537 4.964207 9.658037 9.546980 4.945814 3.890108 2.129575 6.140141 8.666620 8.237621 7.696501 7.309441 6.710585 4.808035 4.144632 2.798921 5.114636 2.738168 5.090692 4.072255 1.109030 2.123146 3.244927 9.194642 7.899051 7.286785 8.376801 7.111945 7.971735 7.403436 6.016120 2.297031 6.097333 1.801958 0.000000 10.498967 6.553052 13.877384 13.613129 8.985444 7.973295 4.491633 10.233383 12.846055 12.451276 11.794561 11.402793 10.701628 8.925940 8.006636 6.600824 8.685498 5.866085 8.153357 6.785083 3.767740 2.305710 1.075053 13.386339 12.161098 11.433641 12.355413 11.156835 11.931123 11.234209 9.900560 6.287977 8.921596 4.272768 4.275861 0.000000 0.3687779 0.0924448 0.0761440 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= 248 248 248 249 249 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14878 NPrTT= 75211 LenC2= 11736 LenP2D= 36001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.58D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 249 249 249 250 250 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1977.69516612410 -1977.65178018228 0.043385941815 -1977.92344255910 -0.271662376824 -1977.91877476779 0.004667791313 -1978.06739823063 -0.148623462838 -1978.08211095772 -0.014712727094 -1978.08303917295 -0.000928215223 -1978.08328041191 -0.000241238963 -1978.08331112974 -0.000030717830 -1978.08331474727 -0.000003617534 -1978.08364184775 -0.000327100481 -1978.08364216946 -0.000000321701 -1978.08364205896 0.000000110494 -1978.08364246515 -0.000000406183 -1978.08364249345 -0.000000028305 -1978.08364249484 -0.000000001393 -1978.08364249507 -0.000000000224 -1978.08364249511 -0.000000000044 -1978.08364250 18 1.972369369017e+03 -9.028205558744e+03 2.896490126456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680210. IVT= 244382 IEndB= 244382 NGot= 4160749568 MDV= 3471242431 LenX= 3471242431 LenY= 3471168006 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.67154813e-02 -7.43621013e-01 9.92187863e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 9 9 8 8 8 7 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 -0.029874099 0.023154753 0.008452038 0.036103706 0.011898185 -0.006154507 -0.053748536 0.034085063 0.013983997 -0.017998385 -0.064853030 -0.001696138 -0.011022108 -0.006251113 0.018828451 0.013280528 0.009712582 -0.031437902 0.024746988 0.012288054 -0.028750760 0.025253537 0.013060112 0.006892353 0.059257200 0.029404188 -0.009900813 0.000898350 0.002622771 0.006112041 -0.001120639 0.004107152 -0.005015321 0.003908201 -0.003394244 -0.000577349 0.003680179 -0.002694271 -0.002993095 -0.041735362 -0.014144887 0.006119132 -0.016786412 -0.015622115 0.003018251 0.006254326 -0.003028247 0.000305536 0.026533467 0.005411523 -0.003882794 -0.009771736 -0.009080145 0.004582701 0.001687153 0.008788265 -0.000402527 -0.018905114 0.001967385 0.002338292 0.007763302 -0.019755361 0.013544570 -0.056354634 0.018053363 0.001997657 0.053539656 -0.017622906 -0.003039115 -0.004016927 -0.003240167 0.004357560 0.000172900 0.004941696 -0.001272795 0.000847244 0.004609890 0.001652106 -0.005294709 -0.002725775 -0.002920660 0.005405118 0.002197524 -0.000890549 -0.003592281 -0.008705491 0.003191558 -0.004294623 -0.008013812 -0.002647194 0.005612145 0.002220291 -0.001148049 -0.001940875 -0.003955477 -0.001105368 0.001003170 0.003540700 0.000161246 -0.002121321 0.002324540 0.007396078 -0.004139323 -0.009280421 0.001414846 0.006769916 -0.002020573 -0.000513477 0.064853030 0.017357880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1978.12443096219 -1978.12449163767 -0.000060675483 -1978.12448798966 0.000003648010 -1978.12449244080 -0.000004451142 -1978.12449252085 -0.000000080051 -1978.12449255264 -0.000000031790 -1978.12449255764 -0.000000004995 -1978.12449255792 -0.000000000286 -1978.12449255793 -0.000000000007 -1978.12449255797 -0.000000000042 -1978.12449256 10 1.970649410209e+03 -8.946714221119e+03 2.856799640800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680210. IVT= 244382 IEndB= 244382 NGot= 4160749568 MDV= 3471242431 LenX= 3471242431 LenY= 3471168006 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.00326 -0.02282 -0.01714 -0.02439 0.00314 -0.12294 0.00307 0.01650 0.00246 0.00417 -0.03122 0.12907 0.00190 0.00416 0.00545 -0.00105 -0.12104 0.08528 -0.00372 -0.00031 0.00027 -0.00307 -0.00013 0.00025 -0.00430 -0.00335 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97474 1.00996 1.09063 0.92481 1.79097 1.79667 1.79972 0.22817 0.22784 0.22792 0.77383 0.84561 0.88094 0.73731 0.83862 0.91428 0.74384 1.22401 0.97480 1.00991 1.09322 0.92215 1.78418 1.80051 1.80260 0.22869 0.22742 0.22757 0.68782 0.89597 0.91880 0.60194 0.89913 0.96039 1.13101 0.86128 1.02639 0.92010 1.26828 1.33284 1.30938 0.43452 0.46211 0.45195 1.13101 0.86131 1.02470 0.92326 1.29517 1.31474 1.29884 0.45617 0.45548 0.44949 1.13226 0.85943 0.94022 0.89003 1.07408 1.17163 1.21118 0.28859 0.34735 0.40987 1.13250 0.85920 0.97099 0.85949 1.20547 1.10925 1.07391 0.37007 0.35997 0.34481 1.13239 0.85925 0.95226 0.90845 1.13052 1.05638 1.22721 0.33848 0.23827 0.38872 1.15914 0.83116 0.81731 0.68956 0.94560 1.06274 1.08337 0.06617 0.23221 0.25928 1.17482 0.81375 0.79470 0.38525 0.74361 0.81476 0.78178 0.06350 0.03545 0.03336 1.17423 0.81422 0.72883 0.61998 0.89943 0.89040 0.90508 0.12988 0.13114 0.17511 1.17423 0.81422 0.72859 0.62258 0.89644 0.90487 0.89312 0.12043 0.17501 0.13811 1.17429 0.81425 0.73137 0.65615 0.88492 0.89362 0.86637 0.10590 0.15400 0.11435 1.17429 0.81424 0.73082 0.65005 0.89316 0.85660 0.89448 0.11661 0.11168 0.15627 1.17450 0.81434 0.79729 0.13762 0.86660 0.79944 0.80542 0.05613 0.12591 0.12676 1.17439 0.81394 0.76897 0.27222 0.76852 0.89936 0.87724 -0.01229 -0.18651 0.07983 1.17423 0.81409 0.74277 0.55166 0.88155 0.92761 0.85604 -0.00625 0.22582 0.25860 1.17438 0.81393 0.73134 0.75791 0.84088 0.86110 0.86376 0.06081 0.08262 0.19864 1.17440 0.81394 0.77192 0.27331 0.84535 0.87004 0.83243 -0.01661 -0.16012 0.08681 1.17435 0.81406 0.75224 0.50787 0.88685 0.91572 0.82495 -0.04115 0.16697 0.19667 1.17439 0.81396 0.73414 0.73918 0.79224 0.89241 0.87956 0.00449 0.10239 0.21563 1.17435 0.81420 0.74626 0.65961 0.92413 0.76688 0.92816 0.12612 0.07406 0.15066 1.17451 0.81390 0.75937 0.25468 0.90762 0.82972 0.80912 -0.03390 0.13696 0.14973 1.17456 0.81405 0.74655 0.55918 0.92291 0.80342 0.81427 0.16468 0.21866 0.22952 0.50691 0.23739 0.50762 0.24916 0.50779 0.24868 0.50696 0.23811 0.50772 0.21155 0.51104 0.24657 0.51121 0.23905 0.50757 0.22361 0.50311 0.16860 0.50631 0.21173 0.50683 0.24871 0.50642 0.24410 0.49730 0.22244 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl F F O O O N 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 -0.029867 -0.002955 -0.197865 -0.210182 -0.324651 -0.285667 -0.231931 -0.146546 0.359009 -0.468306 -0.467613 -0.395224 -0.398207 0.295990 0.544350 -0.426121 -0.385386 0.508529 -0.198523 -0.348399 -0.364437 0.198287 -0.447797 0.255703 0.243226 0.243526 0.254939 0.280730 0.242386 0.249732 0.268816 0.328286 0.281967 0.244454 0.249486 0.280260 0.00000 -2.92206680e-01 -8.33464751e-01 -2.01122205e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7427 -2.1185 -0.5112 2.3023 -166.4107 -140.6685 -145.1960 -7.4498 -7.3412 3.7437 -15.6523 10.0899 5.5624 -7.4498 -7.3412 3.7437 92.7217 -104.0247 -146.9352 -19.7455 -110.6509 -71.9297 -37.1739 -37.4982 -48.7864 4.2721 -13367.5686 -2459.3760 -1371.2424 -869.7760 -850.0551 -284.2839 -673.9715 -328.4093 -714.0180 -2226.2649 -2236.2267 -616.1265 14.3640 -123.9593 -83.6461 0 -1978.1244926 5.231E-9 5.118E-5 -11.6371077,7.5015888,4.1355189,-5.5387658,-5.4580045,2.7833174 C01 [X(C15H13Cl2F2N1O3)] -0.2922067 -0.8334648 -0.2011222 @ 0.000022350 -0.000008917 0.000008168 0.000045311 0.000001851 0.000009759 -0.000035521 0.000049666 -0.000010662 0.000000495 -0.000002069 -0.000003537 -0.000056113 0.000146672 0.000137728 -0.000061844 0.000060123 0.000075468 0.000002084 -0.000009134 0.000005928 0.000082047 0.000070835 0.000095757 0.000030897 -0.000004552 0.000052209 0.000008940 -0.000041302 -0.000055720 0.000011568 -0.000004171 -0.000006146 -0.000051195 0.000011399 0.000014507 -0.000031998 -0.000026145 -0.000075663 -0.000002693 -0.000254992 -0.000259059 0.000090924 -0.000105418 -0.000062311 -0.000005967 -0.000006720 -0.000017614 -0.000020828 0.000069287 0.000050675 -0.000005625 0.000069420 0.000041198 -0.000008348 -0.000000723 0.000006456 -0.000005706 -0.000024640 0.000002269 -0.000007638 -0.000018739 -0.000033197 -0.000020917 0.000015473 -0.000016683 0.000020593 -0.000015285 -0.000005501 0.000008912 -0.000009018 0.000034628 -0.000003591 0.000003933 0.000011234 -0.000014010 0.000007494 0.000009068 0.000003847 0.000001261 -0.000003624 0.000027356 -0.000005343 0.000003823 -0.000000792 0.000005678 0.000012847 -0.000014628 0.000010834 0.000012110 0.000001790 0.000016682 0.000005700 0.000012487 0.000000177 -0.000009862 -0.000007602 -0.000004048 0.000010155 -0.000004184 0.000005327 -0.000002587 -0.000008390 -0.000010830 -0.000011426 -0.000002010 0.000005937 -0.000026094 351.0682063999998 AuxInfo=1/0/N:23,22,10,11,12,13,21,19,16,20,17,18,15,14,9,2,1,3,4,8,6,7,5/E:(3,4)(5,6)(18,19)/CRV:1.2,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1/rA:36ClClFFOO1ONCCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s9;s8s10;s8s11;s5s6s8;s5;s15;s1s15;s7s16;s17;s2s18s19;s7;s21;s22;s10;s10;s11;s11;s12;s12;s13;s13;s16;s19;s21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000086421 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H13Cl2F2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.0682063999998 0 1 AuxInfo=1/0/N:23,22,10,11,12,13,21,19,16,20,17,18,15,14,9,2,1,3,4,8,6,7,5/E:(3,4)(5,6)(18,19)/CRV:1.2,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1/rA:36ClClFFOO1ONCCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s9;s8s10;s8s11;s5s6s8;s5;s15;s1s15;s7s16;s17;s2s18s19;s7;s21;s22;s10;s10;s11;s11;s12;s12;s13;s13;s16;s19;s21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26065.inp" -scrdir="/scratch/" chk=000086421-Freq.chk nprocshared=8 mem=31GB #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 000086421 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 35 35 19 19 16 16 16 14 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 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 3 3 1 1 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000094 0.067465 0.028424 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.167326e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2141.1406453891 272 628 272 93 93 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.0682063999998 AuxInfo=1/0/N:23,22,10,11,12,13,21,19,16,20,17,18,15,14,9,2,1,3,4,8,6,7,5/E:(3,4)(5,6)(18,19)/CRV:1.2,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1/rA:36ClClFFOO1ONCCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s9;s8s10;s8s11;s5s6s8;s5;s15;s1s15;s7s16;s17;s2s18s19;s7;s21;s22;s10;s10;s11;s11;s12;s12;s13;s13;s16;s19;s21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550114 0.000000 7.142347 11.606129 0.000000 7.073698 11.564213 2.297464 0.000000 2.939617 6.027825 5.923190 5.551577 0.000000 5.261197 6.964461 6.031248 5.668292 2.379225 0.000000 6.032555 2.964007 10.482054 10.284524 4.982081 4.915708 0.000000 4.726021 8.241424 4.185107 3.504714 2.282012 2.346550 6.782213 0.000000 6.316413 10.676042 1.441148 1.458088 4.782393 4.891211 9.440659 2.861500 0.000000 4.882790 9.587755 2.430317 2.416568 3.816759 4.637089 8.691059 2.486504 1.524911 0.000000 6.696911 10.352265 2.428456 2.416803 4.579160 3.958313 8.751971 2.485206 1.525497 2.575973 0.000000 4.228130 8.652157 3.792241 2.988722 2.704455 3.713183 7.642534 1.481702 2.518348 1.549308 2.974195 0.000000 6.187235 9.468353 3.791891 2.990568 3.678082 2.848218 7.708516 1.479589 2.519787 2.975142 1.549585 2.503081 0.000000 4.307161 7.008962 5.320034 4.873327 1.424050 1.258321 5.417295 1.375442 4.110656 3.586055 3.531562 2.538764 2.462589 0.000000 2.806009 4.624087 7.200077 6.956391 1.409076 2.943975 3.754891 3.633523 6.133162 5.130705 5.852982 4.091457 4.943575 2.506862 0.000000 4.122969 4.115759 8.121487 7.857799 2.503300 2.874317 2.483455 4.375014 7.034623 6.231803 6.481789 5.162117 5.451895 3.040701 1.413909 0.000000 1.815137 4.090705 7.782978 7.656781 2.381611 4.319712 4.217989 4.631444 6.825636 5.602443 6.800745 4.700726 6.043824 3.723075 1.413064 2.447272 0.000000 4.640447 2.800893 9.423995 9.238652 3.774279 4.227856 1.395063 5.774649 8.386921 7.510864 7.860109 6.474880 6.864675 4.450136 2.450157 1.416382 2.825332 0.000000 2.787361 2.778884 9.125710 9.059868 3.689733 5.316620 3.696228 5.965525 8.204513 6.988590 8.119241 6.105059 7.338585 4.938051 2.448259 2.832643 1.406645 2.456140 0.000000 4.096937 1.807950 9.860603 9.761302 4.220798 5.273416 2.395666 6.436603 8.890452 7.823481 8.576779 6.859845 7.684025 5.222238 2.816157 2.447467 2.428362 1.420145 1.404102 0.000000 6.893821 4.444956 10.357643 10.076192 5.219749 4.466005 1.486680 6.610426 9.284857 8.757679 8.394405 7.693052 7.287681 5.262908 4.271889 2.858136 5.112940 2.451782 4.907664 3.745214 0.000000 8.266716 5.012310 11.714247 11.442141 6.681954 5.799555 2.392945 8.009262 10.659479 10.190134 9.694140 9.132649 8.590710 6.677997 5.712143 4.302031 6.463308 3.683314 6.080524 4.785584 1.462554 0.000000 9.455396 5.776323 12.860784 12.592794 7.911022 6.947146 3.483182 9.189709 11.819016 11.393655 10.802340 10.341282 9.703832 7.872280 6.936531 5.528785 7.644945 4.836193 7.172007 5.827867 2.692727 1.230693 0.000000 5.067888 10.154362 2.698258 2.587423 4.551571 5.650737 9.493427 3.439007 2.155782 1.103396 3.504567 2.191288 3.944428 4.530821 5.819479 7.026466 6.089104 8.251405 7.459274 8.425044 9.657290 11.105481 12.320860 0.000000 4.541321 9.119124 2.637064 3.363169 3.690435 4.569166 8.339850 2.812891 2.150545 1.104125 2.893766 2.192249 3.429057 3.587450 4.850091 5.951346 5.232925 7.153275 6.559169 7.401022 8.484569 9.906987 11.106635 1.790090 0.000000 6.576415 9.978655 2.634205 3.362652 4.528690 3.818989 8.407698 2.810596 2.149752 2.891820 1.104133 3.427035 2.191654 3.527808 5.662451 6.231784 6.587034 7.546186 7.836985 8.250891 8.078773 9.354892 10.450254 3.888423 2.775320 0.000000 7.791928 11.337401 2.694674 2.588154 5.603121 4.712483 9.586702 3.438053 2.156328 3.504550 1.103437 3.943713 2.192491 4.459408 6.862929 7.394401 7.865388 8.777458 9.172144 9.570131 9.103986 10.339091 11.398684 4.295233 3.890018 1.790631 0.000000 3.172442 7.849194 4.603798 3.995777 2.204650 3.903007 7.150897 2.117183 3.473474 2.190866 3.960488 1.097272 3.432473 2.644916 3.450514 4.689044 3.811699 5.890517 5.210091 6.091448 7.399984 8.858902 10.084547 2.579770 2.493738 4.235656 4.980980 0.000000 4.906680 9.333166 4.145731 2.706670 3.463264 4.334257 8.281277 2.112091 2.816778 2.181445 3.372611 1.106906 2.767544 3.240405 4.821074 5.835531 5.426927 7.147875 6.809809 7.553719 8.273595 9.689822 10.881456 2.477375 3.096833 4.088148 4.144238 1.791715 0.000000 6.719001 10.113875 4.157052 2.723568 4.290339 3.593949 8.339178 2.116200 2.831267 3.388590 2.186172 2.780750 1.106573 3.179556 5.582849 6.098005 6.657910 7.509831 7.965688 8.328988 7.880254 9.158005 10.251234 4.161541 4.102477 3.098901 2.479392 3.763106 2.585254 0.000000 6.656299 9.285461 4.606159 4.006742 3.901401 2.358174 7.251057 2.104525 3.478002 3.957349 2.196129 3.426580 1.100344 2.502911 4.971981 5.194529 6.218421 6.574664 7.407061 7.553290 6.654463 7.874875 8.936195 4.979237 4.229546 2.491349 2.593456 4.216556 3.750635 1.793432 0.000000 4.958774 4.998138 7.926836 7.587295 2.740514 2.160178 2.786105 4.092318 6.803822 6.221687 6.046386 5.140144 4.931516 2.731593 2.152854 1.089758 3.420852 2.197953 3.921658 3.450489 2.555139 4.000328 5.218614 7.115103 6.017855 5.821523 6.858984 4.889844 5.759652 5.564300 4.494251 0.000000 2.915845 2.907254 9.708815 9.707011 4.554271 6.346326 4.565007 6.799056 8.859500 7.549722 8.913084 6.757703 8.213400 5.875164 3.438913 3.925382 2.173156 3.445817 1.092739 2.170031 5.874618 6.955586 7.985690 7.896749 7.089022 8.627157 9.989400 5.781898 7.444645 8.825026 8.361528 5.014341 0.000000 6.808613 4.952506 10.106707 9.590569 4.917492 4.109221 2.128857 6.167795 8.936662 8.443591 8.055600 7.255845 6.812628 4.881693 4.129907 2.786362 5.097211 2.726431 5.073220 4.057540 1.109152 2.121837 3.242435 9.324537 8.308396 7.881925 8.734071 7.008820 7.711391 7.276378 6.197363 2.308949 6.079268 0.000000 6.827537 4.964207 9.658037 9.546979 4.945814 3.890107 2.129575 6.140141 8.666619 8.237620 7.696500 7.309440 6.710585 4.808034 4.144631 2.798921 5.114636 2.738169 5.090692 4.072255 1.109030 2.123146 3.244927 9.194641 7.899050 7.286784 8.376800 7.111944 7.971735 7.403436 6.016119 2.297031 6.097333 1.801957 0.000000 10.498966 6.553052 13.877383 13.613128 8.985444 7.973294 4.491632 10.233382 12.846054 12.451276 11.794560 11.402793 10.701627 8.925940 8.006636 6.600824 8.685497 5.866085 8.153357 6.785083 3.767739 2.305709 1.075052 13.386338 12.161097 11.433640 12.355413 11.156835 11.931123 11.234209 9.900560 6.287976 8.921596 4.272768 4.275861 0.000000 C15H13Cl2F2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.0682063999998 AuxInfo=1/0/N:23,22,10,11,12,13,21,19,16,20,17,18,15,14,9,2,1,3,4,8,6,7,5/E:(3,4)(5,6)(18,19)/CRV:1.2,2.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1/rA:36ClClFFOO1ONCCCCCC3C3C3C3C3C3C3CC2C2HHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s9;s8s10;s8s11;s5s6s8;s5;s15;s1s15;s7s16;s17;s2s18s19;s7;s21;s22;s10;s10;s11;s11;s12;s12;s13;s13;s16;s19;s21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3687778 0.0924448 0.0761440 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= 14878 NPrTT= 75211 LenC2= 11736 LenP2D= 36001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.58D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 249 249 249 249 249 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1977.76757765273 -1977.67509154340 0.092486109332 -1977.95334315077 -0.278251607368 -1977.96588138659 -0.012538235817 -1978.11638696727 -0.150505580684 -1978.12186901717 -0.005482049898 -1978.12373657838 -0.001867561207 -1978.12426925204 -0.000532673658 -1978.12431310953 -0.000043857491 -1978.12441199625 -0.000098886721 -1978.12440942526 0.000002570991 -1978.12441304363 -0.000003618376 -1978.12441299548 0.000000048157 -1978.12441311356 -0.000000118078 -1978.12441312301 -0.000000009452 -1978.12441312364 -0.000000000628 -1978.12441312361 0.000000000025 -1978.12441312366 -0.000000000048 -1978.12441312 18 1.970649621960e+03 -8.946714228123e+03 2.856799547649e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680654. IVT= 244826 IEndB= 244826 NGot= 4160749568 MDV= 3471241987 LenX= 3471241987 LenY= 3471167562 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= 37128 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699446801. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 4.90D+02 1.15D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.82D+02 2.59D+00. 108 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.06D+00 1.12D-01. 108 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 9.78D-04 3.64D-03. 92 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 2.97D-07 4.71D-05. 19 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 3.38D-11 5.12D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 8.07D-15 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 546 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.354 24.955 214.773 11.036 -0.465 105.072 486.351 62.111 384.582 34.197 1.564 172.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2407.600S 2017-06-17T22:52:24.000+02:00 -100.72000 -100.71047 -24.27925 -24.27764 -18.83892 -18.81697 -18.77226 -14.06549 -10.07575 -10.07539 -10.00604 -9.99794 -9.99736 -9.98289 -9.97979 -9.96392 -9.96202 -9.94284 -9.93639 -9.93512 -9.93359 -9.93233 -9.92430 -9.19878 -9.18928 -7.02487 -7.01552 -7.01064 -7.01032 -7.00123 -7.00054 -1.12847 -1.07899 -1.04252 -0.99518 -0.96542 -0.89888 -0.83481 -0.80077 -0.77061 -0.76223 -0.73583 -0.73316 -0.70338 -0.68879 -0.66256 -0.64547 -0.62495 -0.60126 -0.57549 -0.55449 -0.53754 -0.51843 -0.50629 -0.49108 -0.48636 -0.46967 -0.46053 -0.45661 -0.45417 -0.44941 -0.44635 -0.44574 -0.43567 -0.42826 -0.41756 -0.40808 -0.39402 -0.38949 -0.38095 -0.37875 -0.36685 -0.36213 -0.35977 -0.35903 -0.34851 -0.34222 -0.33849 -0.33542 -0.32983 -0.31719 -0.31285 -0.29981 -0.29780 -0.28396 -0.27158 -0.27080 -0.26478 -0.25387 -0.25343 -0.24297 -0.23263 -0.20716 -0.06680 -0.05468 -0.04704 -0.03864 -0.02728 -0.00678 -0.00409 0.01515 0.03427 0.04281 0.06499 0.07103 0.07898 0.08091 0.08544 0.08874 0.09008 0.10369 0.10634 0.11398 0.12259 0.13285 0.13734 0.14280 0.14803 0.15211 0.15708 0.17095 0.17196 0.17894 0.18346 0.18577 0.19129 0.19276 0.19621 0.20587 0.21231 0.21783 0.23379 0.23946 0.24772 0.25727 0.26054 0.27143 0.27288 0.28319 0.28826 0.29165 0.30208 0.30527 0.30946 0.31415 0.32545 0.33109 0.33942 0.34576 0.34925 0.35764 0.36043 0.36809 0.37329 0.37643 0.37978 0.38343 0.38673 0.38962 0.39815 0.40736 0.42409 0.42907 0.43639 0.43905 0.44588 0.44742 0.45723 0.47115 0.48542 0.49496 0.51262 0.51585 0.52406 0.53216 0.54403 0.57851 0.58567 0.60674 0.62262 0.65233 0.65659 0.66488 0.68210 0.68987 0.70488 0.71777 0.73722 0.74145 0.75200 0.76131 0.77546 0.79615 0.81107 0.81751 0.82358 0.82458 0.83206 0.86192 0.87382 0.88380 0.89429 0.90723 0.91258 0.92565 0.93380 0.94468 0.94812 0.96676 0.97509 0.99895 1.00443 1.02274 1.05109 1.05816 1.06088 1.08334 1.09254 1.09774 1.10360 1.11574 1.14419 1.14916 1.15200 1.17173 1.18901 1.19791 1.22121 1.22805 1.25496 1.30792 1.31292 1.37483 1.39925 1.41454 1.44872 1.67496 1.69100 1.80367 1.87133 2.03247 5.86161 5.87396 5.89638 5.90167 5.90810 5.91993 8.79272 8.86360 22.22798 22.33987 22.36697 22.37423 22.49715 22.52463 22.54016 22.56550 22.58561 22.60542 22.62479 22.64490 22.66683 22.73953 22.76632 31.47291 41.49459 41.52143 41.55085 52.96311 53.01401 217.68884 217.77636 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl F F O O O N 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 -0.029879 -0.002953 -0.197887 -0.210207 -0.324621 -0.285646 -0.231943 -0.146151 0.359219 -0.468066 -0.467807 -0.395842 -0.398163 0.295771 0.544491 -0.426326 -0.385339 0.508436 -0.198579 -0.348265 -0.364363 0.198250 -0.447789 0.255674 0.243204 0.243511 0.254916 0.280819 0.242505 0.249724 0.268841 0.328295 0.281986 0.244446 0.249471 0.280268 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl F F O O O N C C C C C C C C C C C C C C C -0.029879 -0.002953 -0.197887 -0.210207 -0.324621 -0.285646 -0.231943 -0.146151 0.359219 0.030812 0.030619 0.127482 0.120402 0.295771 0.544491 -0.098031 -0.385339 0.508436 0.083407 -0.348265 0.129554 0.198250 -0.167522 0.00000 -3.61954167e-01 7.77855871e-01 -2.90143964e-01 2.99353844e+02 2.49550539e+01 2.14773010e+02 1.10361178e+01 -4.65140856e-01 1.05071523e+02 -4.6810 -0.0017 -0.0006 0.0017 1.2175 3.6239 9.9226 18.2556 34.7002 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3011 18.0369 34.6910 44.4960 48.0081 75.7937 83.5418 100.2554 113.2596 117.5810 143.0263 158.1234 167.0145 186.7543 217.1252 222.6880 253.4948 272.6133 291.3302 302.8694 328.6617 344.8592 360.7302 363.5341 392.8809 428.1764 440.3988 448.2133 448.7298 461.8317 473.7163 500.2591 541.5839 584.2755 621.3497 636.3181 640.2147 645.9624 674.0782 686.8412 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