Gaussian 09 GINC-KIMIK2027 CBGUSER 000156387 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.1996999999998 0 1 AuxInfo=1/0/N:24,25,23,21,22,16,19,17,11,10,20,14,13,8,7,12,15,9,18,5,3,4,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:37OOO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s8;;s3s7s11;s11;s2s8;s4s9s13;s10;s16;s1s6s10;s14s17;s5s13;s11;s20;s21s22;s17;s2;s16;s19;s21;s22;s23;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17775.inp" -scrdir="/scratch/" chk=000156387.chk nprocshared=4 mem=7GB #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 000156387 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 16 16 16 16 16 16 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 6 7 7 7 8 8 9 10 10 11 11 11 13 13 14 16 16 17 17 19 20 21 21 22 22 23 24 24 24 25 25 25 9 18 14 25 12 15 20 37 18 8 9 12 10 14 15 16 18 12 13 21 15 20 19 17 26 19 24 27 22 23 28 23 29 30 31 32 33 34 35 36 1.411 1.3586 1.3633 1.4258 1.2254 1.2259 1.3634 0.9724 1.224 1.4814 1.3436 1.4991 1.404 1.4053 1.485 1.4046 1.4772 1.4756 1.3906 1.4011 1.4674 1.4002 1.3993 1.3901 1.0876 1.3878 1.4906 1.0882 1.3946 1.3955 1.0868 1.3928 1.0869 1.0862 1.0944 1.0954 1.0954 1.0935 1.0949 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 9 14 20 8 8 9 7 7 10 1 1 7 8 8 16 12 12 13 3 3 7 11 11 15 2 2 8 4 4 9 10 10 17 16 16 19 1 1 6 14 14 17 5 5 13 11 11 23 20 20 23 21 21 22 17 17 17 31 31 32 2 2 2 34 34 35 1 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 37 9 12 12 10 14 14 7 15 15 16 18 18 13 21 21 7 11 11 15 20 20 8 19 19 9 13 13 17 26 26 19 24 24 6 10 10 17 27 27 13 22 22 23 28 28 23 29 29 22 30 30 31 32 33 32 33 33 34 35 36 35 36 36 123.1066 116.9958 109.5674 116.9695 124.2638 118.7405 119.3742 123.484 117.1299 123.3204 113.7375 122.9385 121.3499 120.9795 117.6548 120.5842 119.7411 119.6659 122.905 118.4849 118.5923 119.9521 120.2237 119.8231 124.8902 113.1257 121.5923 121.0673 120.9406 117.9842 120.1852 120.6492 119.1618 119.4866 120.251 120.2563 121.9848 115.9305 122.0734 120.2243 119.9379 119.8232 122.7833 117.2762 119.9391 120.1238 121.3199 118.5563 119.9966 120.9839 119.0195 120.0505 119.9475 120.0019 110.1018 111.1904 111.115 108.6575 108.714 106.9586 108.2559 110.9768 110.5192 108.5784 108.4604 109.9754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 9 9 25 25 14 14 14 37 37 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 1 1 7 7 8 8 18 18 8 8 16 16 13 13 21 21 12 12 21 21 12 12 13 13 11 11 20 20 11 11 15 15 2 2 8 8 10 10 26 26 16 16 24 24 16 16 16 19 19 19 5 5 13 13 11 11 28 28 20 20 29 29 1 1 1 1 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 9 9 18 18 14 14 25 25 25 20 20 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 12 12 12 12 13 13 13 13 21 21 21 21 15 15 15 15 20 20 20 20 19 19 19 19 17 17 17 17 19 19 19 19 24 24 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 23 7 15 6 10 8 19 34 35 36 13 22 10 14 10 14 1 15 1 15 3 11 3 11 16 18 16 18 2 19 2 19 4 13 4 13 17 26 17 26 1 6 1 6 3 7 3 7 15 20 15 20 23 28 23 28 4 9 4 9 5 22 5 22 17 27 17 27 19 24 19 24 14 27 14 27 31 32 33 31 32 33 23 29 23 29 22 30 22 30 21 30 21 30 2.5183 -176.8055 175.8667 -5.3349 -90.0017 82.8821 173.0209 53.958 -68.3278 -179.8966 -0.3168 -5.0986 173.6124 173.0104 -8.2786 2.9152 -177.8223 -175.3024 3.9601 -11.1646 170.3962 166.9133 -11.526 -179.2251 2.2526 1.9829 -176.5394 -8.2793 179.407 170.4585 -1.8551 3.5849 -175.4034 -175.7418 5.2698 -0.8186 179.9037 177.7511 -1.5266 2.8662 -178.3367 -175.7091 3.088 -168.5633 9.9459 10.3552 -171.1356 -0.707 178.9035 -179.6263 -0.0158 -179.0738 1.0473 -0.1453 179.9758 174.1019 -6.9084 -5.5102 173.4794 179.7189 0.1499 -0.67 179.761 -172.5963 6.01 0.5523 179.1586 -0.5598 -179.6678 178.7286 -0.3793 0.6909 -177.917 179.7988 1.1909 88.4735 -151.0454 -32.0291 -90.6275 29.8535 148.8699 -179.7152 0.2534 -0.1229 179.8457 0.1725 -179.8943 -179.9452 -0.012 -0.0379 -179.9711 179.9928 0.0597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 222 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 37 37 37 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= 15225 NPrTT= 79962 LenC2= 12952 LenP2D= 41418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.27D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00088 0.00239 0.00505 0.00911 0.01356 0.01508 0.01657 0.01709 0.01767 0.01812 0.01848 0.01865 0.01949 0.01974 0.02084 0.02108 0.02146 0.02154 0.02162 0.02167 0.02174 0.02197 0.02213 0.02289 0.02811 0.03623 0.04386 0.04633 0.04846 0.06424 0.07267 0.10003 0.10702 0.14025 0.15268 0.15663 0.15726 0.15832 0.15946 0.15997 0.16004 0.16029 0.16112 0.16207 0.16379 0.17469 0.20695 0.22130 0.22566 0.23107 0.23442 0.23658 0.24005 0.24208 0.24714 0.24759 0.24880 0.24940 0.24981 0.25133 0.25428 0.26664 0.27199 0.28930 0.30421 0.32312 0.32820 0.33283 0.33789 0.34130 0.34207 0.34293 0.34391 0.34423 0.34572 0.35000 0.35088 0.35178 0.35187 0.35249 0.35381 0.35844 0.38669 0.39009 0.40826 0.41599 0.42321 0.42768 0.43024 0.45249 0.45420 0.45949 0.46369 0.46403 0.46804 0.48367 0.51166 0.52233 0.52824 0.53653 0.58899 0.88163 0.92131 0.92527 RFO step: Lambda=-1.30157968D-08. 1 2 0.00080132 0.00000092 0.00000088 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 D86 D87 D88 D89 D90 D91 D92 D93 2.61251 2.75496 2.64808 2.78256 2.39840 2.38830 2.62618 1.87492 2.34397 2.77142 2.62575 2.81751 2.71778 2.71471 2.85517 2.67474 2.78964 2.84162 2.70188 2.66664 2.81591 2.70182 2.66500 2.66551 2.06839 2.67959 2.86390 2.07001 2.68480 2.66727 2.06634 2.65790 2.07470 2.06862 2.08733 2.09185 2.08410 2.07812 2.08746 2.09213 2.11223 2.05510 1.93218 2.08043 2.15508 2.02832 2.05181 2.20318 2.02815 2.13950 1.96222 2.18115 2.12904 2.11501 2.03875 2.11668 2.04738 2.11903 2.11623 2.10509 2.06036 2.08811 2.05768 2.13667 2.18481 2.00046 2.09791 2.08722 2.17505 2.02069 2.10434 2.06349 2.11533 2.05418 2.12095 2.10753 2.03460 2.01848 2.22869 2.13617 2.04064 2.10568 2.07932 2.10363 2.10024 2.09053 2.06766 2.12497 2.10361 2.08404 2.09552 2.09516 2.09946 2.08856 1.94748 1.93072 1.94687 1.86909 1.88934 1.87708 1.83343 1.96996 1.91988 1.91040 1.92270 1.90640 0.16988 -2.99744 2.93816 -0.25621 -0.93388 2.20564 3.07248 0.99215 -1.14188 3.13198 -0.01170 -0.27662 2.85367 2.64666 -0.50623 0.10699 -3.00559 -2.83185 0.33876 -0.25717 2.94309 2.67210 -0.41083 -2.99247 0.17994 0.15928 -2.95149 -0.17835 2.96542 2.95207 -0.18734 -0.06523 3.09811 3.04991 -0.06994 -0.02238 3.12565 3.08967 -0.04548 0.07689 -3.12437 -3.03542 0.04651 -2.84872 0.23460 0.27805 -2.92182 0.03993 -3.14136 -3.08623 0.01567 3.14035 -0.00897 -0.01609 3.11778 3.03649 -0.12808 -0.06353 3.05508 3.13589 -0.00362 -0.04658 3.09709 -3.05540 0.04656 0.08423 -3.09699 -0.08856 3.08751 3.04640 -0.06072 0.05831 -3.04222 -3.11748 0.06518 2.38812 -1.81614 0.27245 -0.71796 1.36097 -2.83362 3.13575 0.00150 -0.00796 3.14099 0.00410 -3.13672 -3.12951 0.01286 0.00780 -3.13456 -3.14119 -0.00037 -0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00000 -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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00008 0.00000 0.00008 -0.00004 -0.00003 -0.00005 -0.00003 0.00014 0.00010 0.00016 0.00012 0.00006 0.00007 -0.00001 -0.00001 -0.00021 -0.00017 -0.00013 -0.00009 0.00007 0.00007 0.00007 0.00007 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00013 -0.00010 -0.00013 -0.00009 0.00006 -0.00002 0.00005 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00010 -0.00032 -0.00011 -0.00033 0.00008 0.00008 0.00029 0.00029 0.00320 0.00317 0.00303 0.00297 0.00295 0.00280 -0.00006 -0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00014 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00006 0.00003 -0.00002 0.00006 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00003 0.00005 0.00000 -0.00005 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00005 -0.00005 0.00000 0.00001 0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00005 0.00006 -0.00004 -0.00002 0.00005 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00002 0.00004 -0.00002 -0.00001 -0.00004 0.00008 0.00004 -0.00007 0.00004 0.00001 -0.00008 -0.00018 -0.00003 0.00030 0.00034 -0.00030 -0.00013 -0.00250 -0.00261 -0.00248 0.00011 0.00018 0.00019 0.00017 0.00018 0.00015 -0.00009 -0.00027 -0.00009 -0.00026 -0.00019 -0.00026 -0.00020 -0.00028 -0.00008 -0.00002 -0.00005 0.00000 0.00023 0.00005 0.00020 0.00003 0.00060 0.00051 0.00076 0.00067 0.00005 0.00002 0.00000 -0.00003 -0.00023 -0.00019 -0.00018 -0.00014 0.00030 0.00038 0.00028 0.00036 0.00005 0.00002 0.00007 0.00004 0.00000 -0.00004 -0.00002 -0.00006 -0.00063 -0.00054 -0.00060 -0.00051 0.00003 -0.00003 0.00000 -0.00007 -0.00016 -0.00010 0.00000 0.00005 -0.00002 -0.00016 0.00001 -0.00013 0.00000 -0.00006 0.00014 0.00008 0.00029 0.00029 0.00024 0.00015 0.00014 0.00010 -0.00006 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00002 0.00002 0.00001 0.00001 2.61246 2.75511 2.64808 2.78254 2.39838 2.38827 2.62619 1.87492 2.34394 2.77145 2.62576 2.81757 2.71781 2.71469 2.85523 2.67472 2.78964 2.84160 2.70186 2.66665 2.81593 2.70181 2.66504 2.66556 2.06838 2.67954 2.86388 2.07001 2.68480 2.66728 2.06634 2.65791 2.07470 2.06862 2.08733 2.09186 2.08410 2.07812 2.08747 2.09214 2.11224 2.05512 1.93218 2.08042 2.15511 2.02830 2.05183 2.20318 2.02812 2.13955 1.96217 2.18115 2.12905 2.11504 2.03871 2.11665 2.04740 2.11903 2.11624 2.10510 2.06034 2.08812 2.05769 2.13666 2.18480 2.00045 2.09793 2.08727 2.17503 2.02067 2.10434 2.06353 2.11530 2.05418 2.12090 2.10759 2.03456 2.01846 2.22875 2.13618 2.04062 2.10571 2.07931 2.10365 2.10022 2.09052 2.06768 2.12496 2.10361 2.08405 2.09551 2.09516 2.09947 2.08856 1.94753 1.93070 1.94691 1.86907 1.88933 1.87704 1.83351 1.96999 1.91981 1.91044 1.92271 1.90632 0.16969 -2.99747 2.93846 -0.25587 -0.93418 2.20551 3.06999 0.98954 -1.14436 3.13209 -0.01152 -0.27643 2.85384 2.64684 -0.50608 0.10690 -3.00586 -2.83194 0.33849 -0.25736 2.94283 2.67190 -0.41111 -2.99254 0.17992 0.15923 -2.95149 -0.17813 2.96547 2.95227 -0.18731 -0.06464 3.09862 3.05067 -0.06926 -0.02233 3.12567 3.08967 -0.04552 0.07665 -3.12456 -3.03560 0.04638 -2.84842 0.23498 0.27833 -2.92146 0.03999 -3.14134 -3.08615 0.01571 3.14035 -0.00901 -0.01611 3.11772 3.03586 -0.12862 -0.06413 3.05457 3.13592 -0.00366 -0.04659 3.09702 -3.05556 0.04646 0.08423 -3.09694 -0.08858 3.08734 3.04641 -0.06085 0.05831 -3.04227 -3.11734 0.06526 2.38841 -1.81586 0.27269 -0.71781 1.36111 -2.83353 3.13569 0.00145 -0.00795 3.14100 0.00409 -3.13673 -3.12947 0.01290 0.00782 -3.13454 -3.14118 -0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.005839 0.000801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.843518e-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 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 6 7 7 7 8 8 9 10 10 11 11 11 13 13 14 16 16 17 17 19 20 21 21 22 22 23 24 24 24 25 25 25 9 18 14 25 12 15 20 37 18 8 9 12 10 14 15 16 18 12 13 21 15 20 19 17 26 19 24 27 22 23 28 23 29 30 31 32 33 34 35 36 1.3825 1.4579 1.4013 1.4725 1.2692 1.2638 1.3897 0.9922 1.2404 1.4666 1.3895 1.491 1.4382 1.4366 1.5109 1.4154 1.4762 1.5037 1.4298 1.4111 1.4901 1.4297 1.4103 1.4105 1.0945 1.418 1.5155 1.0954 1.4207 1.4115 1.0935 1.4065 1.0979 1.0947 1.1046 1.107 1.1029 1.0997 1.1046 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 9 14 20 8 8 9 7 7 10 1 1 7 8 8 16 12 12 13 3 3 7 11 11 15 2 2 8 4 4 9 10 10 17 16 16 19 1 1 6 14 14 17 5 5 13 11 11 23 20 20 23 21 21 22 17 17 17 31 31 32 2 2 2 34 34 35 1 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 37 9 12 12 10 14 14 7 15 15 16 18 18 13 21 21 7 11 11 15 20 20 8 19 19 9 13 13 17 26 26 19 24 24 6 10 10 17 27 27 13 22 22 23 28 28 23 29 29 22 30 30 31 32 33 32 33 33 34 35 36 35 36 36 121.0217 117.7487 110.7056 119.1999 123.4769 116.2141 117.5601 126.2328 116.2042 122.5843 112.4269 124.9708 121.985 121.181 116.8119 121.2766 117.3064 121.4113 121.2508 120.6126 118.0502 119.6402 117.8963 122.4224 125.1805 114.6182 120.2012 119.5891 124.6212 115.7768 120.57 118.2294 121.1996 117.6961 121.5213 120.7527 116.5738 115.6503 127.6946 122.3938 116.9201 120.6468 119.1363 120.5289 120.3346 119.7785 118.4683 121.7517 120.5277 119.4066 120.0644 120.0437 120.2905 119.6658 111.5825 110.6219 111.5475 107.091 108.2514 107.549 105.0479 112.8701 110.0012 109.4581 110.1627 109.2289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 9 9 25 25 14 14 14 37 37 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 1 1 7 7 8 8 18 18 8 8 16 16 13 13 21 21 12 12 21 21 12 12 13 13 11 11 20 20 11 11 15 15 2 2 8 8 10 10 26 26 16 16 24 24 16 16 16 19 19 19 5 5 13 13 11 11 28 28 20 20 29 1 1 1 1 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 9 9 18 18 14 14 25 25 25 20 20 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 12 12 12 12 13 13 13 13 21 21 21 21 15 15 15 15 20 20 20 20 19 19 19 19 17 17 17 17 19 19 19 19 24 24 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 7 15 6 10 8 19 34 35 36 13 22 10 14 10 14 1 15 1 15 3 11 3 11 16 18 16 18 2 19 2 19 4 13 4 13 17 26 17 26 1 6 1 6 3 7 3 7 15 20 15 20 23 28 23 28 4 9 4 9 5 22 5 22 17 27 17 27 19 24 19 24 14 27 14 27 31 32 33 31 32 33 23 29 23 29 22 30 22 30 21 30 21 9.7332 -171.7406 168.3443 -14.6798 -53.5073 126.374 176.0404 56.8459 -65.4247 179.449 -0.6705 -15.8489 163.5035 151.6426 -29.005 6.1301 -172.2074 -162.2531 19.4094 -14.7347 168.6267 153.0998 -23.5387 -171.4559 10.3098 9.1264 -169.108 -10.219 169.9059 169.1411 -10.734 -3.7375 177.5084 174.7471 -4.007 -1.2825 179.0866 177.025 -2.6059 4.4054 -179.0131 -173.9166 2.6649 -163.2196 13.4414 15.9311 -167.408 2.288 -179.9865 -176.8277 0.8978 179.9285 -0.5139 -0.922 178.6356 173.9783 -7.3382 -3.6402 175.0433 179.6731 -0.2076 -2.6689 177.4504 -175.0617 2.6679 4.826 -177.4443 -5.0741 176.9012 174.5458 -3.479 3.3407 -174.3063 -178.6186 3.7344 136.8289 -104.0573 15.6101 -41.1359 77.9779 -162.3547 179.665 0.0861 -0.4559 179.9652 0.2352 -179.7206 -179.3075 0.7368 0.4469 -179.5971 -179.977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1996999999998 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6.794528 1.099696 7.127379 4.257608 4.151241 7.454816 6.129960 6.682538 7.217055 7.660951 0.000000 4.598969 2.157007 2.926205 5.347181 6.094545 6.169015 2.610649 2.903410 3.597860 4.197202 3.234213 2.545544 3.999295 2.778004 4.243922 5.137831 5.118674 4.970486 4.065327 5.083879 3.848488 5.481514 4.960960 6.503588 1.104637 6.131753 4.464497 3.838159 6.478382 5.683474 6.617222 7.035850 7.200442 1.799687 0.000000 5.546970 2.123447 4.276146 6.756074 7.740932 6.610457 3.884100 3.494010 4.878906 4.529943 5.025913 4.154186 5.734346 2.795542 5.761864 5.041604 4.688865 5.537738 3.585726 6.822317 5.592956 7.236773 6.696766 5.835007 1.107109 6.015971 3.694301 5.434493 8.198854 7.337958 5.667816 6.492420 6.554387 1.809509 1.803179 0.000000 6.181189 8.587224 6.818303 3.656667 0.992164 8.369923 6.156103 7.589328 5.383740 8.212971 4.421732 5.788346 3.267418 8.614841 3.891583 9.627711 10.443341 7.619773 9.959753 1.972490 4.668140 2.479932 3.879979 11.948292 7.933929 10.168531 10.738776 5.748724 2.282314 4.583344 12.489098 12.380683 12.297770 8.226104 6.845796 8.499822 0.000000 0.4260648 0.1549294 0.1193899 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= 264 264 264 264 264 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 79962 LenC2= 12948 LenP2D= 41292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.22D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 264 264 264 264 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1180.55428919429 -1180.56893557564 -0.014646381353 -1180.53888621564 0.030049360000 -1179.00974817405 1.529138041591 -1179.00978757223 -0.000039398181 -1177.58984656341 1.419941008826 -1177.90924064126 -0.319394077855 -1165.02108001648 12.888160624789 -1178.87562166597 -13.854541649499 -1177.45949995270 1.416121713272 -1180.81909468473 -3.359594732032 -1180.87872205213 -0.059627367399 -1180.98355209782 -0.104830045691 -1181.02883695183 -0.045284854004 -1181.03455223417 -0.005715282347 -1181.03538258415 -0.000830349977 -1181.03543764689 -0.000055062736 -1181.03546820738 -0.000030560492 -1181.03547762147 -0.000009414089 -1181.03547892236 -0.000001300895 -1181.03547924569 -0.000000323323 -1181.03547929062 -0.000000044936 -1181.03547929907 -0.000000008449 -1181.03547930006 -0.000000000990 -1181.03547930022 -0.000000000156 -1181.03547930028 -0.000000000057 -1181.03547930019 0.000000000087 -1181.03547930 27 1.177491255976e+03 -7.014435675959e+03 2.529028557373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.69719839e-01 -2.56297077e+00 -9.20797844e-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 37 8 8 8 8 8 8 6 6 6 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 0.051001962 0.001355007 -0.001271448 0.001183204 -0.023751507 0.013666806 -0.002862809 -0.044811646 0.030046558 0.012039313 0.059706136 -0.001569789 -0.012486883 0.024044224 -0.000960117 -0.008788489 0.037965978 -0.001973405 -0.029116458 -0.024939768 0.001359767 0.028346543 -0.015004623 0.005215637 0.006110965 0.029243783 -0.002669320 -0.006417187 0.011835096 0.000675709 0.005959515 -0.008768513 -0.003840110 0.010484922 0.033946149 -0.011165796 -0.009427951 0.016808551 -0.001728392 -0.023410800 -0.009688166 -0.012443177 -0.010947189 -0.024132276 -0.000381454 0.004344444 0.009045319 -0.000721038 -0.014928644 0.002586164 0.004178702 -0.031016003 -0.032230906 0.004156161 0.001538465 0.001620158 0.002839011 0.014472912 -0.003436946 -0.000728863 -0.003718283 -0.014026130 0.001438084 0.007518993 -0.015079219 0.000617741 0.004342494 -0.004860260 0.000094554 -0.007874385 -0.000126674 0.004422333 0.002257876 -0.006660578 -0.010759068 0.002078343 0.006211471 -0.000020018 0.001351161 -0.005380607 0.000756191 -0.006612876 -0.001978651 0.001578191 0.007140456 0.003108934 -0.000958491 0.003602336 -0.004387741 -0.000098392 -0.005745790 -0.000025751 -0.006199923 -0.002928753 -0.005296737 0.000247907 -0.003496097 0.005004423 -0.000181644 0.003013764 -0.003586817 0.003616924 0.003559696 0.005587793 -0.007707753 -0.008357599 -0.001070596 -0.007389621 0.017788832 0.001174923 -0.002142457 0.059706136 0.014574952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1181.08005723420 -1181.08007681252 -0.000019578318 -1181.08007647468 0.000000337841 -1181.08007688639 -0.000000411707 -1181.08007695082 -0.000000064435 -1181.08007697608 -0.000000025262 -1181.08007697686 -0.000000000778 -1181.08007697698 -0.000000000119 -1181.08007697702 -0.000000000042 -1181.08007698 9 1.175658155564e+03 -6.958349014005e+03 2.501998786700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.838556 -18.820547 -18.795814 -18.774438 -18.770638 -18.767389 -10.047019 -10.010794 -10.010238 -10.007554 -10.007083 -9.988147 -9.957825 -9.956566 -9.956280 -9.951167 -9.950428 -9.950069 -9.944290 -9.943702 -9.942862 -9.931602 -9.926029 -9.925823 -9.907687 -1.035437 -1.004812 -0.976310 -0.971731 -0.964723 -0.956329 -0.818751 -0.813318 -0.776219 -0.741932 -0.719687 -0.711183 -0.709302 -0.667034 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13241 0.85919 0.95715 0.90104 1.04898 1.16391 1.20457 0.19475 0.29445 0.43782 1.13231 0.85940 0.94147 0.91331 1.22276 1.09608 1.11288 0.35498 0.32248 0.31480 1.13257 0.85907 0.97926 0.88065 1.31761 1.05467 0.98191 0.39048 0.26238 0.30383 1.13260 0.85903 0.98612 0.86677 1.33642 1.07832 0.92960 0.38838 0.22159 0.32420 1.13235 0.85935 0.95619 0.89697 1.04438 1.13177 1.26937 0.23262 0.36247 0.48642 1.13255 0.85910 0.98080 0.85696 1.23495 1.11581 1.01994 0.37602 0.24080 0.35875 1.17427 0.81368 0.74401 0.45165 0.90906 0.90715 0.81260 -0.11047 -0.08839 0.23466 1.17428 0.81376 0.74366 0.46841 0.90096 0.91430 0.80231 -0.11531 -0.15859 0.21325 1.17445 0.81364 0.76713 0.45892 0.89238 0.84115 0.78722 0.03456 0.07141 0.19779 1.17430 0.81380 0.74710 0.50022 0.93063 0.88387 0.80906 -0.06542 -0.11968 0.24196 1.17436 0.81370 0.75213 0.48577 0.90601 0.91201 0.78468 -0.13304 -0.16680 0.16229 1.17453 0.81363 0.77676 0.44517 0.92141 0.82383 0.75035 0.12541 0.12518 0.15038 1.17427 0.81378 0.74323 0.51110 0.89595 0.90516 0.82677 -0.06043 -0.14541 0.20943 1.17444 0.81380 0.77011 0.34522 0.91924 0.79767 0.81075 -0.02657 -0.00235 0.17662 1.17451 0.81368 0.78107 0.37280 0.90198 0.87360 0.72852 0.20403 0.05236 0.17497 1.17435 0.81390 0.74827 0.61926 0.91203 0.95008 0.75872 0.21470 0.17527 0.22150 1.17443 0.81399 0.76031 0.39065 0.90974 0.91830 0.74172 -0.13171 -0.27984 0.19974 1.17460 0.81375 0.79869 0.27780 0.77110 0.92636 0.75277 0.17429 0.09847 0.16639 1.17437 0.81393 0.75120 0.59554 0.90978 0.94206 0.76966 0.14453 0.17293 0.22972 1.17446 0.81382 0.77479 0.34499 0.92905 0.80933 0.78591 -0.04441 0.04218 0.17033 1.17435 0.81399 0.75120 0.57398 0.91568 0.93760 0.76725 0.07404 0.19670 0.21534 1.17433 0.81409 0.74669 0.55471 0.92547 0.89930 0.80608 0.16036 0.08555 0.24998 1.17442 0.81409 0.75847 0.53101 0.93016 0.91867 0.75174 0.03683 0.07549 0.20893 1.17418 0.81432 0.72317 0.73551 0.86582 0.94255 0.92890 0.14424 0.25173 0.22617 1.17437 0.81430 0.74777 0.69554 0.87525 0.98008 0.77347 0.14545 0.21336 0.10176 0.50982 0.20811 0.50997 0.22518 0.50925 0.19620 0.51202 0.25856 0.51423 0.24327 0.50840 0.26044 0.50528 0.25022 0.50998 0.25569 0.51255 0.24094 0.51552 0.24892 0.51198 0.26394 0.48250 0.15328 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O C C C 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 -0.194277 -0.270470 -0.162432 -0.123031 -0.371896 -0.175678 0.151781 0.242979 -0.038659 0.084172 0.308897 -0.106654 0.126151 0.221078 -0.077515 -0.588069 0.502666 0.045787 -0.503700 0.199555 -0.420138 -0.416568 -0.199818 -0.806590 -0.521333 0.282074 0.264859 0.294549 0.229418 0.242495 0.231161 0.244498 0.234332 0.246513 0.235566 0.224078 0.364220 0.00000 9.04616100e-01 -2.40219449e+00 -7.95815152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2993 -6.1058 -2.0228 6.8307 -87.0603 -166.7257 -142.0826 -3.4126 -0.4226 9.2846 44.8959 -34.7695 -10.1264 -3.4126 -0.4226 9.2846 165.5247 -72.3769 14.0454 38.2615 -33.7935 2.5612 6.0388 9.2576 -1.5270 -6.1530 -5913.6513 -2979.9853 -420.8605 149.6803 -140.2034 14.9535 78.1804 59.9221 40.0111 -1825.3355 -1498.1902 -504.6617 -31.9882 69.9324 34.3309 0 -1181.080077 7.881E-9 1.415E-5 33.379001,-25.8502999,-7.5287011,-2.5372074,-0.3142106,6.9028759 C01 [X(C19H12O6)] 0.9046161 -2.4021945 -0.7958152 @ 0.000052407 -0.000001333 0.000001383 0.000008198 -0.000032455 -0.000009697 0.000002455 0.000010724 -0.000006909 0.000001037 -0.000010746 0.000005663 -0.000002839 0.000009050 0.000005284 0.000008228 -0.000013566 -0.000003890 0.000003668 0.000008388 -0.000001206 -0.000005859 -0.000029688 -0.000007153 -0.000021690 0.000001690 -0.000004727 -0.000017750 -0.000001010 0.000008538 -0.000001303 0.000004349 0.000000091 0.000012820 -0.000020051 0.000012370 0.000004856 -0.000010938 0.000005070 0.000020388 0.000044821 0.000005420 -0.000001034 0.000026675 -0.000005250 0.000023122 0.000030488 0.000001853 -0.000008175 -0.000060617 -0.000008920 -0.000060810 0.000013714 0.000006112 -0.000024402 0.000016561 0.000004854 -0.000007440 0.000010163 -0.000009660 -0.000005910 0.000001124 -0.000002213 -0.000001655 -0.000000880 0.000003856 0.000007344 0.000002393 0.000000635 0.000017257 0.000009093 -0.000000096 -0.000005324 0.000002137 0.000013030 -0.000005564 -0.000006577 -0.000000433 0.000003673 -0.000005323 -0.000000136 0.000003658 0.000001644 -0.000000401 0.000001912 0.000004660 -0.000000287 0.000001985 0.000003741 -0.000000710 -0.000003767 -0.000006478 -0.000000991 -0.000001798 -0.000005500 0.000000907 -0.000005235 -0.000005539 0.000000901 0.000004271 0.000001235 -0.000000454 0.000000822 0.000002069 -0.000006865 0.000002498 0.000001724 -0.000005872 -0.000000046 0.000004257 -0.000000100 324.1996999999998 AuxInfo=1/0/N:24,25,23,21,22,16,19,17,11,10,20,14,13,8,7,12,15,9,18,5,3,4,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:37OOO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s8;;s3s7s11;s11;s2s8;s4s9s13;s10;s16;s1s6s10;s14s17;s5s13;s11;s20;s21s22;s17;s2;s16;s19;s21;s22;s23;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000156387 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.1996999999998 0 1 AuxInfo=1/0/N:24,25,23,21,22,16,19,17,11,10,20,14,13,8,7,12,15,9,18,5,3,4,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:37OOO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s8;;s3s7s11;s11;s2s8;s4s9s13;s10;s16;s1s6s10;s14s17;s5s13;s11;s20;s21s22;s17;s2;s16;s19;s21;s22;s23;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12661.inp" -scrdir="/scratch/" chk=000156387-Freq.chk nprocshared=8 mem=21GB #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 000156387 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 16 16 16 16 16 16 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000064 0.000017 0.029202 0.004699 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.391001e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2099.6119508002 274 648 274 87 87 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1996999999998 AuxInfo=1/0/N:24,25,23,21,22,16,19,17,11,10,20,14,13,8,7,12,15,9,18,5,3,4,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:37OOO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s8;;s3s7s11;s11;s2s8;s4s9s13;s10;s16;s1s6s10;s14s17;s5s13;s11;s20;s21s22;s17;s2;s16;s19;s21;s22;s23;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.217058 0.000000 4.737846 2.764670 0.000000 2.669486 6.680887 5.433960 0.000000 5.190761 7.783908 6.085448 2.702253 0.000000 2.298211 6.159397 6.242827 4.741592 7.390539 0.000000 2.431240 3.117897 2.407737 3.686353 5.232447 4.120821 0.000000 2.854807 2.519328 2.976288 4.855350 6.651518 3.710543 1.466569 0.000000 1.382479 4.452577 3.574745 2.401211 4.404008 3.554639 1.389487 2.463696 0.000000 2.483503 3.764090 4.275412 5.012282 7.232969 2.440686 2.484144 1.438186 2.831387 0.000000 4.234805 4.431216 2.411580 3.700720 3.720271 6.345984 2.567630 3.934832 2.861525 5.038021 0.000000 3.729992 3.146604 1.269182 4.206351 4.987287 5.527721 1.490965 2.605007 2.446198 3.832936 1.503720 0.000000 3.751822 5.445183 3.688871 2.440832 2.431112 6.016827 2.963529 4.425971 2.541918 5.240020 1.429777 2.556921 0.000000 4.269907 1.401301 3.072895 6.173874 7.724698 4.873508 2.589415 1.436560 3.804006 2.440634 4.624222 3.196294 5.405523 0.000000 2.405782 5.528890 4.185058 1.263835 2.906218 4.680967 2.572936 3.890892 1.510890 4.336338 2.524286 2.947868 1.490115 5.129821 0.000000 3.763445 4.220678 5.232114 6.375764 8.646740 2.887331 3.799401 2.495653 4.245866 1.415409 6.342323 5.029852 6.638575 2.830579 5.748241 0.000000 4.933124 3.698430 5.237645 7.426872 9.486910 4.296979 4.351279 2.894724 5.138186 2.454331 6.764562 5.329851 7.310862 2.478332 6.641824 1.410526 0.000000 1.457863 5.026149 5.051476 4.119437 6.628198 1.240374 2.890465 2.538899 2.472651 1.476216 5.199511 4.318961 5.002770 3.808021 3.782884 2.463239 3.773475 0.000000 5.099747 2.366205 4.282184 7.306740 9.048233 5.087451 3.847219 2.467949 4.927030 2.791830 6.001925 4.542526 6.753597 1.410260 6.350021 2.420630 1.417976 4.263079 0.000000 4.961527 6.697045 4.850352 2.980251 1.389717 7.235819 4.387351 5.846162 3.881895 6.644274 2.449751 3.845419 1.429741 6.780796 2.559130 8.049931 8.734963 6.303032 8.148636 0.000000 5.644852 4.975344 2.820753 4.908070 4.224563 7.729209 3.828712 5.064312 4.270325 6.283666 1.411127 2.489845 2.477619 5.482424 3.829497 7.515504 7.769296 6.568871 6.845081 2.834848 0.000000 6.210302 7.057665 5.057180 4.395088 2.440432 8.478023 5.221488 6.653987 5.010617 7.630138 2.816488 4.319182 2.472741 7.384996 3.853269 9.001183 9.529943 7.473927 8.781311 1.420735 2.440962 0.000000 6.494201 6.314243 4.226581 5.184199 3.724677 8.691538 5.000343 6.329303 5.166403 7.477785 2.441700 3.796167 2.857368 6.830852 4.346250 8.769458 9.106345 7.587156 8.211819 2.454950 1.411460 1.406498 0.000000 6.297365 4.910210 6.592372 8.862909 10.987436 5.274655 5.861562 4.408522 6.616863 3.852359 8.251896 6.796530 8.820341 3.861146 8.125854 2.553737 1.515512 5.014993 2.550510 10.246114 9.213635 11.031317 10.570337 0.000000 5.311991 1.472469 3.241169 6.364893 7.189729 6.582910 3.287510 3.122739 4.434706 4.394612 4.149747 3.244970 5.043271 2.460325 5.254577 5.066072 4.749635 5.417733 3.532087 6.145378 4.623103 6.460605 5.800658 6.002770 0.000000 4.067335 5.311410 6.217112 6.735926 9.177716 2.537559 4.640286 3.468882 4.835918 2.160320 7.180531 5.942094 7.328546 3.923155 6.285425 1.094544 2.187954 2.623382 3.427045 8.709722 8.413797 9.751039 9.621515 2.793395 6.108190 0.000000 6.156937 2.508153 4.744024 8.271166 9.859362 6.164599 4.719215 3.439349 5.891759 3.885779 6.644700 5.199128 7.525556 2.141855 7.261321 3.423061 2.189539 5.355591 1.095400 8.884072 7.324866 9.395240 8.703742 2.775675 3.695284 4.350965 0.000000 6.214428 4.590878 2.464648 5.836098 5.317535 8.147672 4.115922 5.131626 4.847597 6.447523 2.158227 2.648864 3.453589 5.282191 4.681321 7.554914 7.617372 6.952789 6.574144 3.927865 1.093458 3.442772 2.193681 8.992406 4.382576 8.518892 6.915174 0.000000 7.133439 8.115954 6.130550 5.077683 2.676578 9.405643 6.293661 7.732148 5.998578 8.677564 3.914366 5.416990 3.462729 8.470723 4.736365 10.060026 10.614617 8.448100 9.870078 2.180727 3.436576 1.097883 2.175031 12.118883 7.455646 10.785346 10.476748 4.355304 0.000000 7.568781 6.942763 4.886289 6.260928 4.605590 9.745591 5.965415 7.231317 6.228205 8.438479 3.436289 4.668340 3.952010 7.599601 5.440791 9.689605 9.932094 8.625316 8.956830 3.443716 2.179251 2.168084 1.094665 11.365775 6.418895 10.576741 9.355610 2.539088 2.498302 0.000000 7.008630 4.969163 7.015724 9.515245 11.543603 6.121157 6.401358 4.938335 7.244328 4.571705 8.721748 7.270373 9.353801 4.145502 8.736872 3.372511 2.179073 5.798235 2.767766 10.763198 9.610540 11.489534 10.971640 1.104565 5.971555 3.691222 2.620260 9.329811 12.573748 11.723388 0.000000 6.840131 5.261703 6.695653 9.364378 11.430682 5.832192 6.270937 4.872792 7.088578 4.403003 8.543376 7.057808 9.201916 4.286982 8.581583 3.179434 2.168833 5.571160 2.991922 10.629099 9.429579 11.350032 10.811470 1.106959 6.513781 3.406408 3.074588 9.128520 12.445104 11.562113 1.778793 0.000000 6.383893 5.800627 7.373451 9.028405 11.318677 4.997876 6.360709 4.940572 6.920989 4.090535 8.850255 7.443239 9.272566 4.643395 8.425400 2.680891 2.177335 4.998751 3.452371 10.691749 9.908863 11.580512 11.230072 1.102858 6.794720 2.472186 3.812454 9.778892 12.654294 12.080370 1.788686 1.782655 0.000000 6.283891 2.053852 3.487656 7.093824 7.573623 7.642369 4.122191 4.095322 5.290296 5.423435 4.439302 3.720048 5.481253 3.332215 5.944328 6.064742 5.627503 6.458690 4.309228 6.435878 4.574022 6.513388 5.683233 6.794528 1.099696 7.127380 4.257608 4.151241 7.454816 6.129960 6.682538 7.217055 7.660952 0.000000 4.598970 2.157006 2.926205 5.347181 6.094546 6.169015 2.610649 2.903409 3.597860 4.197203 3.234214 2.545544 3.999296 2.778004 4.243922 5.137830 5.118673 4.970486 4.065327 5.083879 3.848489 5.481515 4.960960 6.503587 1.104637 6.131753 4.464496 3.838160 6.478383 5.683474 6.617221 7.035850 7.200442 1.799687 0.000000 5.546970 2.123447 4.276146 6.756073 7.740932 6.610457 3.884100 3.494010 4.878905 4.529943 5.025912 4.154186 5.734345 2.795542 5.761864 5.041603 4.688864 5.537737 3.585727 6.822316 5.592956 7.236772 6.696765 5.835006 1.107109 6.015970 3.694301 5.434493 8.198854 7.337957 5.667816 6.492420 6.554387 1.809509 1.803178 0.000000 6.181190 8.587225 6.818304 3.656668 0.992165 8.369924 6.156103 7.589329 5.383741 8.212972 4.421733 5.788346 3.267419 8.614841 3.891584 9.627712 10.443341 7.619774 9.959754 1.972490 4.668140 2.479933 3.879979 11.948293 7.933930 10.168532 10.738776 5.748724 2.282314 4.583344 12.489099 12.380683 12.297771 8.226105 6.845797 8.499823 0.000000 C19H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1996999999998 AuxInfo=1/0/N:24,25,23,21,22,16,19,17,11,10,20,14,13,8,7,12,15,9,18,5,3,4,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:37OOO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s8;;s3s7s11;s11;s2s8;s4s9s13;s10;s16;s1s6s10;s14s17;s5s13;s11;s20;s21s22;s17;s2;s16;s19;s21;s22;s23;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4260648 0.1549294 0.1193899 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= 15225 NPrTT= 79962 LenC2= 12948 LenP2D= 41292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.22D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 264 264 264 264 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1180.61375527481 -1180.58707862149 0.026676653313 -1180.51766108907 0.069417532427 -1178.74597231411 1.771688774961 -1178.74605912905 -0.000086814940 -1177.67140911567 1.074650013381 -1177.14711864661 0.524290469060 -1163.45234472614 13.694773920470 -1178.72408545357 -15.271740727429 -1176.79339296562 1.930692487944 -1180.79634841011 -4.002955444488 -1180.93953658232 -0.143188172216 -1181.00400678032 -0.064470197992 -1181.07088040080 -0.066873620479 -1181.07815675315 -0.007276352357 -1181.07988617190 -0.001729418744 -1181.07998484060 -0.000098668700 -1181.08004948280 -0.000064642205 -1181.08007403972 -0.000024556918 -1181.08008016877 -0.000006129047 -1181.08008070933 -0.000000540567 -1181.08008089760 -0.000000188268 -1181.08008091971 -0.000000022113 -1181.08008092324 -0.000000003521 -1181.08008092392 -0.000000000689 -1181.08008092401 -0.000000000088 -1181.08008092404 -0.000000000023 -1181.08008092 27 1.175658138737e+03 -6.958348866183e+03 2.501998695722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368086. IVT= 248136 IEndB= 248136 NGot= 2818572288 MDV= 2108602503 LenX= 2108602503 LenY= 2108526986 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= 37675 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720131148. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 1.25D+03 1.58D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 5.07D+02 2.75D+00. 111 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 2.34D+00 1.19D-01. 111 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.93D-03 2.23D-03. 97 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 5.17D-07 4.13D-05. 28 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 6.16D-11 5.59D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.00D-14 9.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 572 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.452 2.825 264.385 -12.241 9.173 109.375 721.675 -59.083 770.083 -54.713 74.069 192.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3567.600S 2017-08-31T14:25:11.000+02:00 -18.83856 -18.82055 -18.79582 -18.77444 -18.77064 -18.76739 -10.04702 -10.01079 -10.01024 -10.00755 -10.00708 -9.98815 -9.95783 -9.95656 -9.95628 -9.95117 -9.95043 -9.95007 -9.94429 -9.94370 -9.94286 -9.93160 -9.92603 -9.92582 -9.90769 -1.03544 -1.00481 -0.97631 -0.97173 -0.96472 -0.95633 -0.81875 -0.81332 -0.77622 -0.74193 -0.71969 -0.71118 -0.70930 -0.66703 -0.64546 -0.63659 -0.61933 -0.60472 -0.59990 -0.56435 -0.54527 -0.53680 -0.51078 -0.50050 -0.48606 -0.46786 -0.45989 -0.45308 -0.44907 -0.44279 -0.43201 -0.42859 -0.42039 -0.40622 -0.40575 -0.40048 -0.38999 -0.38904 -0.38414 -0.37665 -0.37137 -0.36400 -0.36181 -0.35947 -0.35219 -0.34872 -0.34563 -0.33764 -0.32814 -0.32576 -0.31813 -0.31293 -0.30401 -0.27192 -0.26492 -0.26143 -0.24578 -0.23220 -0.23068 -0.22185 -0.21265 -0.21084 -0.14903 -0.10698 -0.08574 -0.07561 -0.04505 -0.01530 -0.01226 0.01127 0.01562 0.03683 0.04980 0.07169 0.08327 0.08614 0.09351 0.09913 0.10502 0.11220 0.12648 0.13004 0.13924 0.14286 0.14629 0.14836 0.15314 0.15838 0.16201 0.16707 0.16936 0.17785 0.18305 0.18684 0.19221 0.19625 0.20489 0.20981 0.22110 0.22635 0.23024 0.23584 0.24303 0.24871 0.24996 0.25558 0.26106 0.26741 0.27132 0.28157 0.28256 0.28996 0.29820 0.30200 0.30827 0.30877 0.31577 0.32231 0.32710 0.33464 0.33718 0.34100 0.34414 0.35134 0.36044 0.36273 0.36807 0.37272 0.37546 0.38355 0.38562 0.39609 0.39720 0.40176 0.40460 0.41338 0.42743 0.43320 0.43883 0.44817 0.45285 0.45772 0.46597 0.47381 0.47805 0.48243 0.48918 0.50464 0.51418 0.51974 0.52403 0.54177 0.54767 0.56743 0.57795 0.59076 0.59251 0.59642 0.60298 0.60514 0.61228 0.63574 0.65967 0.66830 0.69261 0.70208 0.70878 0.71437 0.73142 0.74308 0.75447 0.76222 0.78010 0.78812 0.79203 0.80927 0.81448 0.82580 0.85091 0.85831 0.87139 0.88601 0.89291 0.89569 0.90873 0.91777 0.92406 0.93966 0.94577 0.97077 0.97377 0.98318 1.00304 1.01065 1.02340 1.03504 1.05151 1.05797 1.07385 1.09011 1.09343 1.10340 1.11241 1.11808 1.13577 1.14416 1.15808 1.16870 1.18903 1.20091 1.23208 1.23520 1.25068 1.26833 1.28046 1.30508 1.39841 1.42157 1.66693 1.69460 1.71404 1.73408 1.74829 1.77402 22.21353 22.39819 22.46127 22.49407 22.50943 22.53157 22.54427 22.56685 22.58129 22.60157 22.61700 22.63777 22.66819 22.67852 22.68973 22.70322 22.75239 22.76203 22.77786 41.49294 41.50506 41.53790 41.54189 41.55771 41.56700 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O C C C 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 -0.194293 -0.270438 -0.162441 -0.123041 -0.371902 -0.175679 0.151847 0.243026 -0.038610 0.084146 0.308861 -0.106682 0.126112 0.220907 -0.077476 -0.588098 0.502713 0.045810 -0.503659 0.199566 -0.420122 -0.416571 -0.199822 -0.806578 -0.521344 0.282076 0.264876 0.294545 0.229422 0.242499 0.231155 0.244491 0.234325 0.246519 0.235555 0.224084 0.364221 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 24 25 O O O O O O C C C C C C C C C C C C C C C C C C C -0.194293 -0.270438 -0.162441 -0.123041 -0.007681 -0.175679 0.151847 0.243026 -0.038610 0.084146 0.308861 -0.106682 0.126112 0.220907 -0.077476 -0.306022 0.502713 0.045810 -0.238784 0.199566 -0.125577 -0.187149 0.042677 -0.096607 0.184815 0.00000 -9.19714810e-01 -2.38778476e+00 8.21452233e-01 3.89451828e+02 2.82478714e+00 2.64385089e+02 -1.22413865e+01 9.17275403e+00 1.09375113e+02 -4.7261 -0.0004 0.0003 0.0007 2.2492 4.2056 25.2971 27.6029 38.5569 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 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|A|A|A 25.0166 27.5820 38.5490 51.3702 73.5013 81.2082 98.6088 114.1824 138.1080 149.5827 174.1934 176.7818 204.0343 218.2616 233.1384 245.4104 278.7426 282.7734 311.3979 344.5068 357.8332 375.6411 388.6325 406.2371 419.9410 436.5999 455.6767 482.8632 486.7208 501.0082 514.4693 534.0400 546.5324 577.2303 582.3249 598.6034 617.9282 665.9748 694.1166 700.9264 714.4639 734.9233 767.8555 783.3539 793.8035 829.4939 844.1872 844.7625 894.5086 897.9197 906.2136 910.6810 930.8340 978.4482 988.5100 1008.7886 1016.4836 1050.3574 1056.6377 1075.1170 1098.7980 1107.7266 1139.8877 1157.3709 1166.3785 1169.7331 1187.5809 1222.3512 1254.2793 1265.6722 1275.8979 1293.0955 1346.9268 1375.0541 1400.3115 1401.5642 1404.0008 1441.0345 1442.3284 1458.2353 1461.4622 1467.1207 1468.8026 1471.2457 1472.6466 1532.5204 1540.7302 1554.1789 1568.5961 1600.3205 1602.0235 1611.1420 1683.9372 2970.3589 2981.7263 3059.6363 3062.6879 3094.7857 3118.3461 3128.6581 3151.9284 3154.2903 3158.1435 3174.6178 3538.3204 1.0713 5.3781 6.0337 3.6827 3.3434 1.6010 3.5759 4.2665 6.1870 4.9798 4.8418 5.6533 5.9618 5.7072 4.8997 4.2157 9.6658 6.2865 5.3825 6.4359 9.4276 5.9191 6.8565 5.1384 1.4546 4.2424 6.6169 5.6784 6.3425 5.2682 8.8417 6.5260 5.3999 5.7856 5.9868 4.8413 4.8472 9.2889 4.9909 4.1928 6.8471 5.0308 6.4492 6.7937 1.7716 8.9263 7.1689 7.4457 1.4784 7.2870 3.1487 1.9488 1.4022 3.0228 1.3569 2.9601 3.4315 1.5812 3.6337 2.2345 3.0315 1.3952 1.6509 1.6165 1.5876 2.5022 1.3655 1.8258 2.1855 3.8572 4.0129 5.7022 5.1499 7.0509 1.3340 4.5995 3.4635 1.5003 2.0836 1.3024 2.6008 1.4889 1.5667 1.1384 1.1419 7.4571 9.0905 9.6615 7.8333 7.0932 7.5908 6.7882 12.8939 1.0324 1.0385 1.1028 1.0957 1.0997 1.0896 1.1008 1.0915 1.0913 1.0928 1.0975 1.0658 0.0004 0.0024 0.0053 0.0057 0.0106 0.0062 0.0205 0.0328 0.0695 0.0656 0.0866 0.1041 0.1462 0.1602 0.1569 0.1496 0.4425 0.2962 0.3075 0.4500 0.7112 0.4921 0.6101 0.4996 0.1511 0.4765 0.8095 0.7800 0.8853 0.7791 1.3788 1.0966 0.9503 1.1358 1.1961 1.0221 1.0905 2.4273 1.4167 1.2137 2.0593 1.6009 2.2403 2.4562 0.6577 3.6187 3.0101 3.1306 0.6970 3.4616 1.5235 0.9523 0.7158 1.7050 0.7812 1.7748 2.0890 1.0278 2.3903 1.5217 2.1565 1.0087 1.2639 1.2757 1.2725 2.0172 1.1347 1.6073 2.0258 3.6405 3.8489 5.6176 5.5048 7.8548 1.5412 5.3233 4.0226 1.8356 2.5539 1.6317 3.2729 1.8883 1.9914 1.4518 1.4591 10.3189 12.7143 13.7498 11.3558 10.7030 11.4783 10.3818 21.5420 5.3669 5.4399 6.0825 6.0557 6.2054 6.2424 6.3486 6.3889 6.3971 6.4218 6.5166 7.8618 0.7565 5.2078 0.3273 0.3469 0.3449 1.5412 1.8118 8.1654 2.6841 0.7563 0.9172 0.5227 1.5528 3.5403 0.8127 1.9701 1.5649 3.3234 9.0508 5.6738 12.9408 9.4579 6.0011 20.7316 82.9546 21.8930 8.8293 3.2654 8.9294 9.1142 1.5923 3.6597 3.2897 1.6065 4.3674 5.5989 2.3950 6.2237 1.3365 17.9604 4.4591 10.8138 10.5678 3.2534 58.8811 111.4402 8.1560 1.0925 18.5467 42.5208 33.8845 26.7855 2.0489 129.3879 1.0402 29.5931 53.2331 14.2661 62.8480 16.6450 78.9186 1.7470 24.5247 27.4356 73.8163 95.9934 26.5427 20.5085 18.3278 494.5721 26.4504 79.1526 139.7608 112.2604 16.8809 3.4341 1.6189 2.9462 19.5848 23.9717 62.9126 13.4878 49.1287 18.3401 4.9816 34.0385 31.2857 169.0362 57.6544 69.9236 50.6589 76.0463 401.5300 52.7556 25.3888 50.5729 18.8436 13.8188 12.5185 14.9486 2.9313 10.9789 3.5056 9.8859 47.8042 8 8 8 8 8 8 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