Gaussian 09 GINC-KIMIK2123 CBGUSER 000034396 EM64L-G09RevD.01 2-May-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 343.65659999999974 0 1 AuxInfo=1/0/N:15,14,21,22,19,12,23,24,13,20,16,17,8,25,11,18,9,10,1,6,7,5,3,4,2/E:(3,4)(7,8)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1,24.1/rA:36ClOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;;s6s8;s2s9;s7s10;s8;s11s12;s8;s14;s6s15;;s2s5;s17;s18s19;s17;s17;s21;s22;s1s23s24;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-598.inp" -scrdir="/scratch/" chk=000034396.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 000034396 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 16 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 0 0 0 0 2 2 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 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 1 2 2 3 4 5 6 6 7 8 8 8 9 10 11 12 12 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 10 18 7 7 18 9 16 11 9 12 14 10 11 13 13 26 27 15 28 16 29 30 19 21 22 20 20 31 32 23 33 24 34 25 35 25 36 1.7209 1.3698 1.3967 1.2528 1.2531 1.2213 1.3464 1.3527 1.4225 1.4107 1.4052 1.4015 1.3922 1.3971 1.3894 1.3919 1.0879 1.0866 1.3873 1.0876 1.38 1.0837 1.0851 1.4734 1.3855 1.3854 1.4818 1.3405 1.0877 1.0836 1.3949 1.0853 1.3948 1.0868 1.3948 1.0871 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 3 3 4 9 9 12 6 6 8 2 2 9 7 7 10 8 8 13 11 11 12 8 8 15 14 14 16 6 6 15 19 19 21 2 2 5 17 17 20 18 18 19 17 17 23 17 17 24 21 21 25 22 22 25 1 1 23 2 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 25 25 25 18 16 4 11 11 12 14 14 8 10 10 9 11 11 10 13 13 13 26 26 12 27 27 15 28 28 16 29 29 15 30 30 21 22 22 5 20 20 20 31 31 19 32 32 23 33 33 24 34 34 25 35 35 25 36 36 23 24 24 113.7526 118.2237 122.7404 118.6388 118.6207 120.3309 118.088 121.5811 121.8393 120.1054 118.0553 119.0023 119.374 121.6237 120.8276 119.1616 120.0108 120.4026 120.5743 119.0232 119.5767 122.4845 117.9388 120.1916 120.7202 119.0882 117.5473 121.1666 121.2861 124.1102 115.0548 120.835 119.3139 119.3328 121.3533 126.5233 108.001 125.4758 124.5785 115.3058 120.1124 119.5033 116.8348 123.6465 119.3188 123.2059 117.4616 119.3253 121.5384 119.1363 120.0026 119.2282 120.7685 120.0044 119.2022 120.7934 120.0195 119.9848 119.9957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 10 10 16 16 9 9 3 3 4 4 12 12 14 14 9 9 14 14 9 9 12 12 6 6 8 8 2 2 9 9 7 7 10 10 8 8 26 26 8 8 28 28 14 14 29 29 21 21 22 22 19 19 22 22 19 19 21 21 2 2 5 5 17 17 31 31 17 17 33 33 17 17 34 34 21 21 35 35 22 22 36 36 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 18 18 9 9 16 16 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 11 5 20 8 10 15 30 10 13 10 13 6 10 6 10 13 26 13 26 15 28 15 28 2 11 2 11 7 13 7 13 12 27 12 27 11 27 11 27 16 29 16 29 6 30 6 30 20 31 20 31 23 33 23 33 24 34 24 34 19 32 19 32 18 32 18 32 25 35 25 35 25 36 25 36 1 24 1 24 1 23 1 23 90.0007 -90.0087 0.0092 -179.9993 -0.0159 179.9783 0.0015 179.9933 -179.959 -0.0052 0.0123 179.966 179.9873 -0.0071 0.0191 -179.9752 -0.0004 -179.9849 179.9666 -0.0178 -0.0078 179.9878 -179.9756 0.02 -0.0008 -179.9912 179.9936 0.0033 -0.0289 -179.9822 179.9615 0.0081 -179.9698 0.0334 -0.0157 179.9875 0.0119 -179.9912 179.9965 -0.0065 -0.0055 -179.9934 179.9988 0.0109 0.0092 -179.9822 179.9971 0.0057 -19.9958 160.6693 159.9006 -19.4342 179.9132 -1.4644 0.019 178.6414 -179.9167 0.0024 -0.0224 179.8967 179.3715 0.7485 -0.6369 -179.2598 -179.515 -0.9911 -0.2102 178.3138 -0.0044 179.6988 -178.7054 0.9978 0.0114 179.9941 -179.9097 0.073 179.9549 -0.0062 0.2563 -179.7048 -179.9584 0.0027 0.0592 -179.9797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 216 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= 15576 NPrTT= 80757 LenC2= 12178 LenP2D= 38343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.03D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.00481 0.00935 0.01266 0.01892 0.01925 0.01971 0.02007 0.02029 0.02044 0.02077 0.02114 0.02144 0.02156 0.02157 0.02158 0.02161 0.02171 0.02181 0.02198 0.02204 0.02211 0.02224 0.02244 0.02259 0.02299 0.02324 0.02348 0.02361 0.02823 0.03165 0.05766 0.10430 0.13714 0.15954 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16028 0.16049 0.19638 0.21981 0.22013 0.22091 0.22408 0.22538 0.23232 0.23457 0.24331 0.24536 0.24622 0.24857 0.24973 0.24993 0.24999 0.25135 0.25633 0.26316 0.27672 0.29607 0.34525 0.35052 0.35084 0.35099 0.35146 0.35154 0.35174 0.35181 0.35367 0.35377 0.35541 0.35635 0.35733 0.37847 0.39656 0.41469 0.42426 0.42816 0.43547 0.43721 0.44107 0.45090 0.46088 0.46229 0.46531 0.46978 0.47106 0.47855 0.47942 0.48624 0.52063 0.53097 0.54458 0.56970 0.57458 0.78753 0.81642 0.93800 RFO step: Lambda=-4.58100713D-07. 1 2 3 0.00244704 0.00000396 0.00000000 0.00000084 0.00000018 0.00000018 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 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 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 3.43693 2.63728 2.73210 2.44675 2.43271 2.35189 2.61728 2.54208 2.80058 2.73342 2.70726 2.70795 2.72400 2.65189 2.70077 2.62643 2.06991 2.06519 2.63684 2.07052 2.70874 2.06750 2.07128 2.77023 2.69549 2.69264 2.77237 2.58737 2.07860 2.06607 2.65791 2.06871 2.66330 2.07152 2.66813 2.06659 2.66178 2.06641 2.07570 2.05014 2.16742 2.03767 2.07776 2.08990 2.04555 2.14769 2.14809 2.05591 2.07918 2.08046 2.11884 2.07891 2.12077 2.03982 2.12258 2.10144 2.08398 2.09776 2.09363 2.06008 2.12946 2.08488 2.08474 2.11356 2.07699 2.11868 2.08749 2.16042 2.02662 2.09615 2.15013 2.07043 2.06263 2.13269 1.89144 2.25877 2.21918 2.03203 2.03197 2.09783 2.02907 2.15628 2.11325 2.09738 2.07255 2.12013 2.08296 2.08010 2.07591 2.10892 2.09835 2.06873 2.11074 2.10371 2.07657 2.08090 2.12572 1.25177 -1.99787 0.14114 -3.02405 0.02289 -3.12359 -0.00350 3.13920 -2.66222 0.48444 0.50626 -2.63026 3.10621 -0.03044 -0.02523 3.12130 0.00861 -3.13251 3.13943 -0.00169 0.00795 -3.13569 -3.12313 0.01642 -0.08121 -3.11726 3.05570 0.01965 0.12610 -3.02080 -3.12344 0.01285 3.10129 -0.03385 -0.03523 3.11282 0.02385 -3.12446 -3.11821 0.01666 0.00969 -3.13966 -3.12982 0.00401 -0.01274 3.12770 3.13647 -0.00628 -0.00573 3.13741 3.13517 -0.00488 3.13883 -0.00449 -0.00207 3.13779 -3.13880 0.00262 0.00213 -3.13964 -3.12084 0.02023 -0.00510 3.13597 -3.13894 0.00322 0.00111 -3.13992 0.00026 3.14072 -3.13963 0.00083 -0.00038 3.14126 3.14139 -0.00015 -3.14022 0.00159 0.00249 -3.13887 3.14029 -0.00153 -0.00136 3.14001 0.00009 -0.00017 0.00016 0.00002 -0.00016 -0.00013 0.00002 0.00002 0.00011 -0.00003 0.00006 0.00004 0.00012 0.00011 0.00006 0.00004 0.00000 -0.00001 0.00006 0.00000 0.00003 0.00001 0.00001 0.00008 0.00000 0.00001 0.00005 -0.00001 0.00002 0.00001 0.00008 0.00000 0.00006 0.00000 0.00002 0.00001 0.00002 0.00001 0.00009 0.00003 -0.00007 0.00008 -0.00001 0.00001 0.00003 -0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00006 -0.00003 -0.00004 0.00008 -0.00004 -0.00002 0.00001 0.00001 0.00005 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -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 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00056 -0.00031 0.00030 0.00002 -0.00019 -0.00006 0.00005 -0.00005 0.00008 -0.00020 0.00010 0.00009 0.00017 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0.00042 0.00013 0.00035 0.00006 -0.00047 -0.00019 -0.00020 0.00008 0.00006 0.00012 -0.00021 -0.00015 0.00018 0.00012 0.00015 0.00009 -0.00003 -0.00012 0.00013 0.00004 -0.00017 -0.00002 -0.00008 0.00007 0.00014 0.00045 -0.00014 0.00017 -0.00031 -0.00024 -0.00003 0.00004 0.00021 0.00040 -0.00006 0.00013 0.00142 0.00146 0.00096 0.00100 0.00050 0.00046 0.00019 0.00015 0.00003 0.00001 -0.00004 -0.00006 0.00015 0.00024 -0.00004 0.00005 0.00019 0.00007 0.00021 0.00008 -0.00028 -0.00015 -0.00037 -0.00024 3.43762 2.63664 2.73265 2.44680 2.43236 2.35171 2.61733 2.54207 2.80096 2.73314 2.70742 2.70807 2.72437 2.65215 2.70095 2.62646 2.06990 2.06516 2.63693 2.07051 2.70884 2.06752 2.07132 2.77036 2.69548 2.69267 2.77244 2.58736 2.07868 2.06611 2.65808 2.06871 2.66344 2.07151 2.66813 2.06659 2.66175 2.06641 2.07621 2.05026 2.16719 2.03792 2.07774 2.08995 2.04571 2.14748 2.14798 2.05578 2.07942 2.08038 2.11921 2.07864 2.12058 2.04006 2.12254 2.10129 2.08397 2.09792 2.09382 2.05987 2.12949 2.08480 2.08469 2.11368 2.07694 2.11876 2.08746 2.16038 2.02657 2.09623 2.15001 2.07038 2.06279 2.13256 1.89133 2.25900 2.21937 2.03193 2.03188 2.09766 2.02906 2.15647 2.11317 2.09746 2.07256 2.12007 2.08291 2.08020 2.07578 2.10907 2.09833 2.06858 2.11080 2.10380 2.07639 2.08082 2.12597 1.24864 -2.00074 0.14341 -3.02220 0.02287 -3.12368 -0.00331 3.13924 -2.66360 0.48279 0.50456 -2.63223 3.10605 -0.03052 -0.02540 3.12121 0.00857 -3.13252 3.13941 -0.00168 0.00814 -3.13566 -3.12295 0.01643 -0.08079 -3.11713 3.05606 0.01971 0.12563 -3.02099 -3.12364 0.01293 3.10135 -0.03373 -0.03543 3.11267 0.02404 -3.12433 -3.11806 0.01675 0.00965 -3.13979 -3.12969 0.00406 -0.01291 3.12768 3.13639 -0.00621 -0.00559 3.13786 3.13503 -0.00471 3.13852 -0.00473 -0.00210 3.13784 -3.13859 0.00301 0.00207 -3.13951 -3.11942 0.02168 -0.00414 3.13697 -3.13843 0.00369 0.00130 -3.13976 0.00029 3.14073 -3.13967 0.00077 -0.00023 3.14150 3.14136 -0.00010 -3.14003 0.00166 0.00270 -3.13879 3.14001 -0.00168 -0.00172 3.13977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000037 0.009326 0.002445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.203341e-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 R38 1 2 2 3 4 5 6 6 7 8 8 8 9 10 11 12 12 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 10 18 7 7 18 9 16 11 9 12 14 10 11 13 13 26 27 15 28 16 29 30 19 21 22 20 20 31 32 23 33 24 34 25 35 25 36 1.8187 1.3956 1.4458 1.2948 1.2873 1.2446 1.385 1.3452 1.482 1.4465 1.4326 1.433 1.4415 1.4033 1.4292 1.3898 1.0953 1.0929 1.3954 1.0957 1.4334 1.0941 1.0961 1.4659 1.4264 1.4249 1.4671 1.3692 1.0999 1.0933 1.4065 1.0947 1.4094 1.0962 1.4119 1.0936 1.4086 1.0935 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 9 3 3 4 9 9 12 6 6 8 2 2 9 7 7 10 8 8 13 11 11 12 8 8 15 14 14 16 6 6 15 19 19 21 2 2 5 17 17 20 18 18 19 17 17 23 17 17 24 21 21 25 22 22 25 1 1 23 2 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 25 25 25 18 16 4 11 11 12 14 14 8 10 10 9 11 11 10 13 13 13 26 26 12 27 27 15 28 28 16 29 29 15 30 30 21 22 22 5 20 20 20 31 31 19 32 32 23 33 33 24 34 34 25 35 35 25 36 36 23 24 24 118.9287 117.4645 124.1838 116.7499 119.0467 119.7425 117.2011 123.0537 123.0764 117.7949 119.1281 119.2014 121.4003 119.113 121.5113 116.8731 121.615 120.4037 119.4033 120.193 119.9562 118.0337 122.009 119.4548 119.447 121.0981 119.003 121.3912 119.6044 123.7828 116.1166 120.1006 123.1936 118.6267 118.1798 122.1939 108.3714 129.4181 127.1499 116.4266 116.4235 120.1969 116.2572 123.5459 121.0805 120.1713 118.7482 121.4743 119.345 119.1807 118.941 120.8321 120.2268 118.5297 120.9365 120.5339 118.9787 119.2267 121.7946 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 10 10 16 16 9 9 3 3 4 4 12 12 14 14 9 9 14 14 9 9 12 12 6 6 8 8 2 2 9 9 7 7 10 10 8 8 26 26 8 8 28 28 14 14 29 29 21 21 22 22 19 19 22 22 19 19 21 21 2 2 5 5 17 17 31 31 17 17 33 33 17 17 34 34 21 21 35 35 22 22 36 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 10 18 18 9 9 16 16 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 11 5 20 8 10 15 30 10 13 10 13 6 10 6 10 13 26 13 26 15 28 15 28 2 11 2 11 7 13 7 13 12 27 12 27 11 27 11 27 16 29 16 29 6 30 6 30 20 31 20 31 23 33 23 33 24 34 24 34 19 32 19 32 18 32 18 32 25 35 25 35 25 36 25 36 1 24 1 24 1 23 1 71.7209 -114.4694 8.0866 -173.2654 1.3114 -178.9683 -0.2007 179.863 -152.5341 27.7563 29.0066 -150.703 177.9727 -1.7441 -1.4456 178.8376 0.4934 -179.4796 179.8762 -0.0968 0.4556 -179.6618 -178.9419 0.9407 -4.6529 -178.6057 175.0788 1.126 7.2252 -173.079 -178.9597 0.7361 177.6909 -1.9394 -2.0184 178.3513 1.3667 -179.0181 -178.6605 0.9547 0.555 -179.8895 -179.3256 0.2298 -0.73 179.2039 179.7064 -0.3597 -0.3281 179.7606 179.6319 -0.2794 179.8418 -0.2574 -0.1184 179.7824 -179.8397 0.1498 0.1223 -179.8881 -178.8109 1.1589 -0.292 179.6778 -179.8478 0.1847 0.0636 -179.9039 0.0148 179.9499 -179.8874 0.0477 -0.0218 179.9812 179.9886 -0.0084 -179.9216 0.0913 0.1429 -179.8442 179.9253 -0.0877 -0.0778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.65659999999974 AuxInfo=1/0/N:15,14,21,22,19,12,23,24,13,20,16,17,8,25,11,18,9,10,1,6,7,5,3,4,2/E:(3,4)(7,8)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1,24.1/rA:36ClOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;;s6s8;s2s9;s7s10;s8;s11s12;s8;s14;s6s15;;s2s5;s17;s18s19;s17;s17;s21;s22;s1s23s24;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.035393 0.000000 11.561813 4.049952 0.000000 9.461973 2.428045 2.199472 0.000000 8.820345 2.339382 4.659441 3.371228 0.000000 10.608916 2.731880 5.928173 4.961323 3.580549 0.000000 10.651389 2.798157 1.252797 1.253055 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3.929491 3.415330 9.967852 9.046869 10.155712 9.559418 7.302864 3.874350 2.222090 0.000000 4.958293 6.271663 9.570053 7.339271 4.959150 7.202437 8.359955 9.170472 7.840422 7.381274 8.361172 9.971359 9.622002 9.811682 9.282089 7.988568 2.182400 4.939303 2.684935 4.053820 3.441460 1.096199 3.922043 2.166670 3.415065 10.997119 10.406765 10.846582 9.960559 7.741580 2.378759 4.759128 4.356323 0.000000 2.916096 7.150530 10.039504 8.229791 7.525815 8.658586 9.135003 10.671269 9.237876 8.538687 9.418126 11.368097 10.810345 11.469908 10.991723 9.602140 3.460730 6.630032 4.720144 5.165537 2.179653 3.919363 1.093594 3.450129 2.178094 12.456215 11.502997 12.552233 11.747148 9.359795 5.630731 4.712988 2.493601 5.015547 0.000000 2.924236 8.301802 11.525863 9.309305 7.343775 9.330648 10.388139 11.432830 10.046061 9.540666 10.517821 12.251157 11.846661 12.065249 11.452017 10.087944 3.465535 7.114091 4.668711 5.949113 3.928328 2.183248 3.452690 1.093497 2.178256 13.304639 12.610058 13.128386 12.086645 9.716341 4.742399 6.325765 5.022899 2.506052 4.348509 0.000000 0.4163301 0.0725784 0.0645530 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= 260 260 260 260 260 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 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= 15576 NPrTT= 80757 LenC2= 12018 LenP2D= 37647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.27D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 257 258 258 258 258 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1560.85428114818 -1560.37703000906 0.477251139127 -1559.32786834525 1.049161663812 -1561.17226923115 -1.844400885907 -1561.32085837216 -0.148589141011 -1561.35288776437 -0.032029392210 -1561.36269430330 -0.009806538924 -1561.36541267119 -0.002718367897 -1561.36734101006 -0.001928338863 -1561.36743834482 -0.000097334760 -1561.36753325929 -0.000094914474 -1561.36755801019 -0.000024750897 -1561.36756252178 -0.000004511589 -1561.36757859233 -0.000016070549 -1561.36757864368 -0.000000051351 -1561.36757875127 -0.000000107589 -1561.36757888635 -0.000000135080 -1561.36757925492 -0.000000368577 -1561.36757926746 -0.000000012537 -1561.36757926795 -0.000000000489 -1561.36757926806 -0.000000000110 -1561.36757926809 -0.000000000034 -1561.36757927 22 1.556981203405e+03 -7.819371449605e+03 2.623546145282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189092. IVT= 257742 IEndB= 257742 NGot= 4160749568 MDV= 3386654357 LenX= 3386654357 LenY= 3386575516 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74634333e+00 1.85784992e+00 2.78974016e-02 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 8 8 8 8 7 7 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 -0.043356190 0.002292080 0.011322077 -0.003211068 0.016047249 0.008835679 0.029925298 -0.043954302 -0.010789034 -0.049259265 -0.006227072 0.010548003 0.023747709 0.000719589 -0.034839997 -0.017778291 0.029566892 0.006560595 -0.002093256 0.003600128 0.000090153 0.018136838 -0.003888301 -0.003941899 0.010820312 0.005426239 -0.001021644 -0.004642926 -0.026401930 0.005388153 0.000919826 0.023642885 0.002534939 0.003030083 -0.019616429 -0.002758834 0.036384213 0.002737513 -0.007668104 0.017628501 0.015378522 -0.002777198 0.029333984 -0.000789583 -0.007280332 -0.041954380 -0.003480266 0.009669398 0.046659845 -0.004023557 -0.008264423 -0.053636220 0.001992317 0.028990430 -0.026078654 0.004286643 -0.009101295 0.026070769 -0.001979346 0.003990460 -0.016954069 -0.005948097 0.020392329 -0.015024249 0.004899072 -0.010808591 0.001053140 -0.006246577 0.014056982 -0.007091767 0.007611241 -0.012628547 0.026432436 -0.000502848 -0.008005137 0.004745673 0.001417557 -0.001233516 -0.004519296 -0.006569205 0.000476486 0.005253808 -0.003289843 -0.001635868 0.002755125 0.006063962 -0.000038317 -0.003886128 0.006475779 0.001554234 0.006294775 0.001580279 -0.006297373 -0.000138554 -0.000427956 0.006285792 0.006235571 -0.001960030 0.000528768 0.003391806 0.001240361 -0.004404750 -0.003888653 -0.001509572 0.004083872 -0.005306748 0.001836607 -0.001813491 0.053636220 0.016157248 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1561.40596229874 -1561.40601366075 -0.000051362003 -1561.40600955022 0.000004110530 -1561.40601388106 -0.000004330848 -1561.40601431348 -0.000000432419 -1561.40601444744 -0.000000133955 -1561.40601447171 -0.000000024274 -1561.40601447323 -0.000000001516 -1561.40601447329 -0.000000000060 -1561.40601447322 0.000000000067 -1561.40601447 10 1.555044271635e+03 -7.711191577783e+03 2.570693364682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189092. IVT= 257742 IEndB= 257742 NGot= 4160749568 MDV= 3386654357 LenX= 3386654357 LenY= 3386575516 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 V V -100.715950 -18.822577 -18.804066 -18.802139 -18.768793 -14.215095 -14.024751 -10.040350 -10.008802 -9.987937 -9.985229 -9.975797 -9.963044 -9.957842 -9.950283 -9.946800 -9.943993 -9.943529 -9.942952 -9.939911 -9.937382 -9.936780 -9.936008 -9.935936 -9.929082 -9.194957 -7.020697 -7.007117 -7.006527 -1.112656 -1.023701 -0.957323 -0.952114 -0.893649 -0.826791 -0.819466 -0.785284 -0.770070 -0.744028 -0.739032 -0.713447 -0.707911 -0.687184 -0.664125 -0.625480 -0.609113 -0.585780 -0.581146 -0.572769 -0.548906 -0.521529 -0.509956 -0.497039 -0.483903 -0.477546 -0.468824 -0.463350 -0.460023 -0.444080 -0.437817 -0.432957 -0.429716 -0.419515 -0.411897 -0.404484 -0.401049 -0.395626 -0.391812 -0.380330 -0.378280 -0.369856 -0.361945 -0.354022 -0.352891 -0.340098 -0.332364 -0.328469 -0.319797 -0.302081 -0.280786 -0.280555 -0.271183 -0.268413 -0.266062 -0.256212 -0.254227 -0.248036 -0.238416 -0.230910 -0.227946 -0.221771 -0.141725 -0.115601 -0.106767 -0.072667 -0.065572 -0.048435 -0.038660 -0.025318 0.011944 0.022929 0.033414 0.076155 0.083200 0.085164 0.088874 0.094672 0.098728 0.099826 0.108057 0.110818 0.113535 0.133700 0.139920 0.142112 0.147135 0.154896 0.159244 0.166293 0.172529 0.177052 0.191190 0.192720 0.206312 0.207925 0.221090 0.226600 0.231079 0.243896 0.248025 0.250912 0.254480 0.261584 0.267654 0.274167 0.281338 0.282094 0.288501 0.294844 0.299404 0.303966 0.307468 0.311596 0.316563 0.319894 0.326068 0.331585 0.333085 0.336806 0.339502 0.343188 0.346514 0.350884 0.352402 0.358189 0.361192 0.366009 0.369597 0.382807 0.387538 0.390369 0.400182 0.403882 0.406103 0.407667 0.410649 0.419338 0.419959 0.427653 0.432162 0.454208 0.464940 0.471614 0.479093 0.483938 0.486444 0.500980 0.506354 0.510980 0.523055 0.526267 0.536950 0.556025 0.560248 0.572127 0.573096 0.594976 0.595763 0.600898 0.607743 0.617547 0.623165 0.631198 0.650324 0.664708 0.673439 0.675769 0.680487 0.684312 0.707950 0.716053 0.718241 0.735858 0.744875 0.754605 0.775793 0.784594 0.790163 0.800390 0.819080 0.839819 0.866134 0.875193 0.878763 0.889875 0.903881 0.915130 0.923724 0.939526 0.942580 0.951320 0.958210 0.971503 0.978934 0.988492 0.998664 1.024745 1.037243 1.079813 1.098390 1.100899 1.114479 1.123815 1.144159 1.162941 1.177495 1.191708 1.218952 1.273595 1.296243 1.323172 1.335633 1.387011 1.392747 1.415004 1.444295 1.493181 1.566122 1.688878 1.710338 1.800496 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136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74384 1.22401 0.97467 1.01026 1.08961 0.92804 1.78315 1.80233 1.80198 0.22877 0.22777 0.22732 0.67462 0.91333 0.91403 0.58411 0.97169 0.94078 1.13233 0.85931 0.94428 0.91411 0.98158 1.28170 1.17309 0.18229 0.43859 0.38453 1.13277 0.85882 0.99188 0.93112 1.17060 1.07469 1.03717 0.35689 0.29332 0.35521 1.13278 0.85879 0.99437 0.93068 0.89644 1.37110 1.01198 0.19838 0.44344 0.33577 1.13254 0.85912 0.97911 0.85304 1.27300 1.04286 1.05976 0.40002 0.36258 0.23580 1.15978 0.83024 0.89095 0.76102 1.16228 0.92680 0.82656 0.27517 -0.11322 0.27263 1.15966 0.83049 0.89309 0.65159 0.95758 0.98880 0.96296 0.10344 0.16019 0.27454 1.17435 0.81384 0.75905 0.42189 0.90975 0.93177 0.76825 -0.35053 -0.12379 0.19957 1.17432 0.81377 0.75835 0.44215 0.90572 0.88596 0.80240 0.11142 0.00552 0.22812 1.17439 0.81380 0.77222 0.30860 0.77822 0.95305 0.80723 -0.06057 0.03813 0.16321 1.17434 0.81386 0.76138 0.41638 0.91932 0.80691 0.85874 -0.14080 -0.06776 0.21851 1.17436 0.81402 0.75032 0.57957 0.94318 0.91093 0.76725 0.15764 0.09191 0.23881 1.17437 0.81399 0.75356 0.57566 0.89611 0.96881 0.75279 0.07749 0.13771 0.22262 1.17440 0.81401 0.75809 0.54239 0.94862 0.91916 0.73743 0.18314 0.01487 0.22829 1.17441 0.81413 0.75827 0.51897 0.91243 0.94749 0.74908 -0.03521 0.09496 0.23170 1.17444 0.81413 0.77279 0.50504 0.92178 0.91360 0.74256 0.16400 0.14971 0.21203 1.17436 0.81396 0.75811 0.41358 0.90948 0.79597 0.90099 -0.12957 0.14569 -0.28636 1.17467 0.81386 0.80912 0.24272 0.87543 0.73941 0.81378 0.10314 0.13924 0.06411 1.17445 0.81392 0.76312 0.55007 0.91769 0.73577 0.93457 -0.01516 0.20618 0.15774 1.17433 0.81403 0.75127 0.55208 0.88801 0.80975 0.93179 0.04984 0.22366 0.13759 1.17439 0.81401 0.75407 0.56223 0.92504 0.77320 0.90985 0.10577 0.21974 0.11400 1.17441 0.81402 0.75615 0.55636 0.91413 0.76797 0.92052 0.07324 0.22479 0.17170 1.17438 0.81405 0.75314 0.53046 0.90758 0.78611 0.92363 -0.02307 0.20469 0.14621 1.17437 0.81407 0.75255 0.53425 0.93206 0.79002 0.89716 0.07746 0.21265 0.03633 1.17453 0.81397 0.75414 0.64107 0.76414 0.83163 0.92981 -0.03412 0.21663 0.01607 0.51285 0.23883 0.50646 0.21038 0.51379 0.23053 0.51250 0.25012 0.51540 0.23286 0.51018 0.23003 0.51153 0.23443 0.51551 0.24529 0.51380 0.24220 0.51089 0.22952 0.51093 0.22851 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 O O O O N N 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 -0.040308 -0.291800 -0.202467 -0.173715 -0.197812 0.007781 0.017656 0.495846 -0.127736 0.251711 0.239117 -0.427974 -0.373110 -0.320409 -0.166233 -0.370078 0.503790 0.224529 -0.238361 -0.332344 -0.352290 -0.373275 -0.217181 -0.220923 -0.107863 0.248320 0.283162 0.255676 0.237380 0.251732 0.259784 0.254045 0.239199 0.243999 0.259590 0.260560 0.00000 1.21092524e+00 2.06203811e+00 2.57730499e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0779 5.2412 0.6551 6.1133 -119.2593 -157.3435 -148.2299 13.8482 2.3653 -2.1588 22.3516 -15.7326 -6.6190 13.8482 2.3653 -2.1588 478.5464 123.8138 6.6505 77.9279 54.3081 -51.7036 7.0757 -6.3757 -5.6829 31.8198 -16929.7491 -2870.9393 -583.7120 598.0088 379.8577 769.2564 34.1730 209.2527 -30.0429 -3230.4659 -2848.5853 -561.5205 -88.6910 57.5698 96.5695 0 -1561.4060145 9.32E-9 6.931E-5 16.6178709,-11.6968205,-4.9210504,10.2958085,1.7585273,-1.6049991 C01 [X(C18H11Cl1N2O4)] 1.2109252 2.0620381 0.2577305 @ -0.000088224 0.000005163 0.000031867 0.000282243 -0.000042054 -0.000011721 -0.000036381 -0.000048411 0.000009749 0.000132843 -0.000003194 0.000103904 -0.000013634 -0.000029738 0.000134515 -0.000004457 0.000003286 -0.000010025 -0.000146070 -0.000048847 -0.000101221 -0.000118181 0.000043221 0.000018443 0.000110811 0.000045825 -0.000027730 -0.000319671 -0.000050962 0.000114843 0.000082923 -0.000037710 -0.000026616 0.000102393 -0.000019810 -0.000011507 0.000004725 0.000031969 0.000028219 0.000079539 -0.000022884 -0.000023689 -0.000019757 0.000039667 -0.000005198 -0.000009023 0.000023430 0.000011483 -0.000124124 0.000008391 0.000012584 -0.000080902 0.000105265 -0.000263964 0.000109068 -0.000039161 0.000008533 -0.000065677 0.000017729 0.000049122 0.000117438 -0.000009425 -0.000023265 0.000065285 0.000015586 -0.000028979 -0.000060479 -0.000001512 0.000036847 -0.000056931 0.000003590 0.000015640 0.000080898 -0.000006431 -0.000026652 -0.000000375 0.000002769 -0.000008592 0.000004888 0.000016833 -0.000002603 0.000002392 -0.000002627 -0.000002987 0.000006527 0.000006663 -0.000003182 -0.000023292 0.000002200 -0.000003349 -0.000006236 0.000007749 -0.000021616 0.000009966 -0.000010493 0.000011435 -0.000003843 0.000006155 0.000012324 -0.000001135 -0.000005819 0.000002295 -0.000007912 -0.000001489 0.000009546 -0.000005633 -0.000004924 -0.000008455 343.65659999999974 AuxInfo=1/0/N:15,14,21,22,19,12,23,24,13,20,16,17,8,25,11,18,9,10,1,6,7,5,3,4,2/E:(3,4)(7,8)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1,24.1/rA:36ClOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;;s6s8;s2s9;s7s10;s8;s11s12;s8;s14;s6s15;;s2s5;s17;s18s19;s17;s17;s21;s22;s1s23s24;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000034396 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H11ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.65659999999974 0 1 AuxInfo=1/0/N:15,14,21,22,19,12,23,24,13,20,16,17,8,25,11,18,9,10,1,6,7,5,3,4,2/E:(3,4)(7,8)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1,24.1/rA:36ClOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;;s6s8;s2s9;s7s10;s8;s11s12;s8;s14;s6s15;;s2s5;s17;s18s19;s17;s17;s21;s22;s1s23s24;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30415.inp" -scrdir="/scratch/" chk=000034396-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 000034396 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 16 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 0 0 0 0 2 2 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 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| 0.000331 0.000081 0.102503 0.028505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.197954e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2024.0479371024 280 656 280 91 91 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 0 343.65659999999974 AuxInfo=1/0/N:15,14,21,22,19,12,23,24,13,20,16,17,8,25,11,18,9,10,1,6,7,5,3,4,2/E:(3,4)(7,8)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1,24.1/rA:36ClOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;;s6s8;s2s9;s7s10;s8;s11s12;s8;s14;s6s15;;s2s5;s17;s18s19;s17;s17;s21;s22;s1s23s24;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.324616 0.000000 12.361999 4.102406 0.000000 10.326581 2.735512 2.281802 0.000000 9.058412 2.357227 5.513918 3.712671 0.000000 10.596510 2.769982 5.992737 5.186526 3.190947 0.000000 11.365469 2.910043 1.294765 1.287333 4.225223 4.938168 0.000000 12.745525 3.759865 5.001789 5.082836 4.409833 2.489417 4.308923 0.000000 11.301337 2.447136 4.790275 4.315030 3.239625 1.385005 3.828075 1.446466 0.000000 10.691037 1.395587 3.612887 2.900217 2.793589 2.420335 2.517865 2.489976 1.441479 0.000000 11.629385 2.440848 2.366447 2.388755 3.739021 3.698784 1.482002 2.828684 2.452661 1.403321 0.000000 13.526640 4.251086 4.152459 4.777848 5.065907 3.776976 3.765641 1.432623 2.490132 2.859149 2.440895 0.000000 13.025309 3.751128 2.775181 3.601876 4.802208 4.238197 2.480662 2.449379 2.854196 2.472769 1.429185 1.389847 0.000000 13.446435 4.904280 6.411770 6.480110 5.277297 2.859817 5.741328 1.432985 2.457782 3.778445 4.260580 2.518985 3.777741 0.000000 12.840246 5.048108 7.343277 7.072917 5.213691 2.451249 6.518825 2.442731 2.781272 4.222624 5.061728 3.774709 4.891162 1.395354 0.000000 11.419213 4.114978 7.113396 6.470075 4.253867 1.345214 6.131168 2.795031 2.333749 3.641951 4.786014 4.225469 5.028969 2.437453 1.433403 0.000000 4.644878 4.899507 8.262000 6.143012 4.419251 6.241697 7.113216 8.243216 6.818497 6.202042 7.188725 8.998305 8.546327 9.017893 8.565667 7.207440 0.000000 8.462005 1.445766 5.133819 3.297317 1.244565 3.080658 3.855967 4.521208 3.164744 2.447427 3.504030 5.165931 4.767401 5.495129 5.417746 4.324547 3.858814 0.000000 6.109918 3.653645 7.141790 5.023789 2.954354 4.993136 5.926254 6.878820 5.479822 4.873176 5.880646 7.618026 7.200480 7.685634 7.319606 6.021650 1.465941 2.459184 0.000000 7.050650 2.362106 5.981022 4.015453 2.453572 4.068940 4.779195 5.817092 4.397961 3.671687 4.686172 6.495458 6.033009 6.731801 6.495888 5.245620 2.539263 1.467075 1.369178 0.000000 4.099505 5.249806 8.437984 6.473189 5.365503 6.764684 7.398103 8.760790 7.317975 6.630277 7.570787 9.477200 8.960927 9.576358 9.139777 7.763398 1.426394 4.538630 2.544231 3.075407 0.000000 4.099055 6.128009 9.445411 7.248113 5.220139 7.249238 8.275199 9.285102 7.893636 7.357853 8.344855 10.076822 9.669335 9.979139 9.452061 8.102050 1.424883 4.932030 2.486113 3.786597 2.446323 0.000000 2.790980 6.642137 9.709987 7.762712 6.726154 8.091451 8.718575 10.142322 8.697760 8.026268 8.950602 10.871934 10.346309 10.924112 10.428464 9.029760 2.466629 5.939909 3.826704 4.479529 1.406506 2.825846 0.000000 2.791692 7.364938 10.606839 8.428148 6.614326 8.507447 9.483158 10.605447 9.194659 8.645219 9.622634 11.405810 10.973618 11.284994 10.708728 9.328261 2.472564 6.252246 3.793546 5.002909 2.834871 1.409358 2.464384 0.000000 1.818746 7.561872 10.704949 8.633205 7.240837 8.857450 9.658519 10.969506 9.528681 8.915462 9.869318 11.743728 11.256568 11.693436 11.132226 9.724257 2.826143 6.653239 4.291238 5.257462 2.427700 2.422104 1.411916 1.408553 0.000000 14.615104 5.346194 4.815675 5.716540 6.067155 4.670641 4.638800 2.189298 3.479940 3.954484 3.437911 1.095348 2.159329 2.763021 4.147534 4.892838 10.078125 6.239765 8.688050 7.583770 10.569601 11.135769 11.963904 12.474077 12.830422 0.000000 13.748408 4.605485 2.430458 3.844621 5.658433 5.329142 2.637302 3.454520 3.946003 3.440547 2.169111 2.176281 1.092854 4.688995 5.888519 6.107688 9.323731 5.624632 8.004074 6.842886 9.702837 10.447547 11.069972 11.736420 11.997102 2.520112 0.000000 14.539602 5.886983 6.886290 7.218513 6.242938 3.955477 6.369896 2.190364 3.457190 4.672509 4.918724 2.764106 4.145442 1.095670 2.174125 3.443805 10.094544 6.517070 8.746265 7.789392 10.660299 11.043635 12.012653 12.360068 12.783167 2.555489 4.884170 0.000000 13.505199 6.100312 8.403910 8.162496 6.140789 3.419175 7.604289 3.447913 3.873947 5.314975 6.140955 4.686924 5.888442 2.175864 1.094076 2.191142 9.348671 6.394461 8.152567 7.413226 9.937078 10.163350 11.181395 11.387821 11.835466 4.887234 6.844746 2.531159 0.000000 11.032566 4.707116 8.046380 7.227854 4.662434 2.075834 7.012407 3.890968 3.313784 4.495089 5.737622 5.320789 6.088377 3.431689 2.198163 1.096075 7.049966 4.706577 6.000069 5.396322 7.602041 7.849135 8.781359 9.001207 9.402100 5.978403 7.173614 4.355979 2.523597 0.000000 6.644776 4.011497 7.411453 5.258381 2.603860 5.037001 6.154404 6.841028 5.523036 5.031920 6.023154 7.596799 7.255432 7.577976 7.201592 5.969107 2.189547 2.611929 1.099947 2.103545 3.497753 2.651486 4.656052 4.059661 4.857127 8.626733 8.066408 8.606245 7.993934 5.946490 0.000000 6.966458 2.438191 5.848993 4.079012 3.359237 4.358035 4.763210 6.049334 4.635381 3.828022 4.770154 6.670929 6.141147 7.006236 6.804210 5.559264 2.870189 2.183314 2.173579 1.093320 2.867134 4.268026 4.233143 5.294695 5.256779 7.763551 6.910081 8.058778 7.734960 5.720744 3.108267 0.000000 4.949161 4.657916 7.727451 5.924056 5.242891 6.322842 6.753034 8.216110 6.789268 6.046035 6.941541 8.878235 8.326754 9.083946 8.721995 7.380003 2.191476 4.230752 2.793247 2.799997 1.094713 3.445321 2.158182 3.929491 3.415331 9.967852 9.046869 10.155713 9.559418 7.302864 3.874351 2.222090 0.000000 4.958293 6.271663 9.570054 7.339272 4.959150 7.202437 8.359954 9.170472 7.840423 7.381274 8.361173 9.971360 9.622002 9.811681 9.282089 7.988568 2.182400 4.939303 2.684935 4.053820 3.441460 1.096199 3.922043 2.166670 3.415065 10.997119 10.406764 10.846583 9.960559 7.741580 2.378759 4.759129 4.356324 0.000000 2.916096 7.150530 10.039504 8.229791 7.525814 8.658585 9.135003 10.671269 9.237876 8.538686 9.418126 11.368097 10.810344 11.469908 10.991723 9.602140 3.460729 6.630032 4.720144 5.165536 2.179652 3.919363 1.093594 3.450129 2.178094 12.456215 11.502997 12.552233 11.747148 9.359794 5.630730 4.712988 2.493601 5.015546 0.000000 2.924236 8.301803 11.525863 9.309306 7.343776 9.330649 10.388139 11.432830 10.046062 9.540665 10.517821 12.251158 11.846661 12.065249 11.452018 10.087944 3.465535 7.114092 4.668711 5.949113 3.928328 2.183248 3.452690 1.093497 2.178256 13.304640 12.610058 13.128387 12.086645 9.716341 4.742399 6.325766 5.022899 2.506053 4.348509 0.000000 C18H11ClN2O4 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 0 343.65659999999974 AuxInfo=1/0/N:15,14,21,22,19,12,23,24,13,20,16,17,8,25,11,18,9,10,1,6,7,5,3,4,2/E:(3,4)(7,8)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1,23.1,24.1/rA:36ClOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s4;;s6s8;s2s9;s7s10;s8;s11s12;s8;s14;s6s15;;s2s5;s17;s18s19;s17;s17;s21;s22;s1s23s24;s12;s13;s14;s15;s16;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4163301 0.0725784 0.0645530 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= 15576 NPrTT= 80757 LenC2= 12018 LenP2D= 37647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.27D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 258 258 258 258 258 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1560.90276569659 -1560.27874614179 0.624019554801 -1559.08466455317 1.194081588621 -1561.11928266195 -2.034618108776 -1561.19235099077 -0.073068328820 -1561.28279965310 -0.090448662330 -1561.38790160597 -0.105101952878 -1561.40386011786 -0.015958511889 -1561.40545049476 -0.001590376900 -1561.40570064048 -0.000250145716 -1561.40574740005 -0.000046759567 -1561.40575970644 -0.000012306393 -1561.40577158669 -0.000011880251 -1561.40577596838 -0.000004381689 -1561.40598567671 -0.000209708336 -1561.40598473891 0.000000937805 -1561.40598564274 -0.000000903833 -1561.40598575255 -0.000000109812 -1561.40598632475 -0.000000572195 -1561.40598636024 -0.000000035486 -1561.40598636219 -0.000000001954 -1561.40598636239 -0.000000000204 -1561.40598636237 0.000000000019 -1561.40598636234 0.000000000030 -1561.40598636 24 1.555044417526e+03 -7.711191852692e+03 2.570693511701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189548. IVT= 258198 IEndB= 258198 NGot= 4160749568 MDV= 3386653901 LenX= 3386653901 LenY= 3386575060 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= 39340 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= 4160748924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784942381. 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= 39340 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= 1.72D-14 1.00D-09 XBig12= 1.33D+03 2.59D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.00D+03 9.10D+00. 108 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 2.96D+00 2.38D-01. 108 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 4.27D-03 6.65D-03. 100 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.48D-06 9.10D-05. 28 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.05D-10 6.73D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.33D-14 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 563 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 444.278 1.772 242.998 4.085 -11.078 142.268 830.868 44.536 519.310 -4.450 -46.972 299.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2687.400S Tue May 2 04:19:48 2017 -100.71595 -18.82257 -18.80407 -18.80214 -18.76879 -14.21510 -14.02475 -10.04034 -10.00880 -9.98794 -9.98523 -9.97579 -9.96304 -9.95784 -9.95028 -9.94680 -9.94399 -9.94353 -9.94295 -9.93991 -9.93738 -9.93678 -9.93601 -9.93593 -9.92908 -9.19496 -7.02070 -7.00712 -7.00653 -1.11266 -1.02370 -0.95733 -0.95211 -0.89365 -0.82679 -0.81947 -0.78528 -0.77007 -0.74403 -0.73903 -0.71345 -0.70791 -0.68718 -0.66413 -0.62548 -0.60911 -0.58578 -0.58115 -0.57277 -0.54890 -0.52153 -0.50996 -0.49704 -0.48390 -0.47755 -0.46883 -0.46335 -0.46002 -0.44408 -0.43781 -0.43295 -0.42972 -0.41951 -0.41190 -0.40448 -0.40105 -0.39562 -0.39181 -0.38033 -0.37828 -0.36985 -0.36194 -0.35402 -0.35289 -0.34010 -0.33236 -0.32847 -0.31979 -0.30208 -0.28079 -0.28055 -0.27118 -0.26841 -0.26606 -0.25621 -0.25423 -0.24803 -0.23842 -0.23091 -0.22795 -0.22177 -0.14173 -0.11559 -0.10677 -0.07267 -0.06557 -0.04843 -0.03866 -0.02531 0.01194 0.02293 0.03342 0.07616 0.08320 0.08517 0.08888 0.09468 0.09873 0.09983 0.10805 0.11082 0.11353 0.13370 0.13992 0.14211 0.14714 0.15491 0.15924 0.16629 0.17254 0.17705 0.19119 0.19271 0.20632 0.20793 0.22109 0.22660 0.23110 0.24393 0.24802 0.25093 0.25449 0.26160 0.26767 0.27418 0.28135 0.28210 0.28851 0.29485 0.29941 0.30398 0.30748 0.31160 0.31658 0.31990 0.32608 0.33160 0.33309 0.33684 0.33951 0.34321 0.34654 0.35089 0.35241 0.35819 0.36120 0.36602 0.36963 0.38283 0.38755 0.39039 0.40018 0.40389 0.40609 0.40769 0.41066 0.41935 0.41997 0.42768 0.43219 0.45420 0.46493 0.47162 0.47911 0.48394 0.48644 0.50099 0.50634 0.51098 0.52306 0.52626 0.53696 0.55605 0.56026 0.57214 0.57310 0.59498 0.59578 0.60090 0.60776 0.61756 0.62318 0.63120 0.65032 0.66472 0.67344 0.67577 0.68049 0.68433 0.70795 0.71606 0.71825 0.73588 0.74487 0.75462 0.77581 0.78460 0.79016 0.80039 0.81907 0.83982 0.86613 0.87520 0.87878 0.88988 0.90388 0.91513 0.92372 0.93952 0.94259 0.95132 0.95822 0.97153 0.97894 0.98851 0.99867 1.02475 1.03723 1.07981 1.09840 1.10091 1.11447 1.12382 1.14418 1.16293 1.17749 1.19171 1.21895 1.27361 1.29624 1.32319 1.33564 1.38702 1.39275 1.41503 1.44432 1.49322 1.56613 1.68887 1.71035 1.80049 5.86208 5.89403 5.89686 8.79722 22.22864 22.27350 22.41075 22.43085 22.47715 22.51902 22.54160 22.54391 22.56220 22.58377 22.62467 22.63770 22.68162 22.69301 22.69884 22.72435 22.75001 22.75795 31.33243 31.52900 41.44934 41.52318 41.54328 41.56550 217.69928 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 O O O O N N 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 -0.040303 -0.291855 -0.202452 -0.173726 -0.197858 0.007754 0.017641 0.495928 -0.127727 0.251729 0.239101 -0.427953 -0.373165 -0.320405 -0.166257 -0.370103 0.503811 0.224652 -0.238367 -0.332316 -0.352271 -0.373301 -0.217196 -0.220931 -0.107854 0.248313 0.283178 0.255665 0.237385 0.251742 0.259798 0.253995 0.239197 0.244003 0.259592 0.260555 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 Cl O O O O N N C C C C C C C C C C C C C C C C C C -0.040303 -0.291855 -0.202452 -0.173726 -0.197858 0.007754 0.017641 0.495928 -0.127727 0.251729 0.239101 -0.179639 -0.089987 -0.064740 0.071128 -0.118360 0.503811 0.224652 0.021431 -0.078321 -0.113074 -0.129298 0.042396 0.039623 -0.107854 0.00000 1.07011802e+00 -2.13283251e+00 -3.02057346e-01 4.44278385e+02 1.77168250e+00 2.42997764e+02 4.08549201e+00 -1.10775557e+01 1.42268206e+02 -3.5044 -0.0019 -0.0015 -0.0008 0.5727 6.1565 13.9554 26.5784 31.7183 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 13.8804 26.4289 31.7132 43.3154 57.2659 65.8593 77.3028 83.7203 132.2410 141.1387 163.4189 180.3726 204.0661 212.2206 225.4871 272.2325 294.3217 311.8914 325.4340 344.1299 381.8011 408.4948 409.9800 425.3777 466.5432 472.3528 494.6740 518.1824 538.3877 547.7452 585.3047 601.3273 626.4000 631.9543 646.3174 648.8680 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