Gaussian 09 GINC-KIMIK2070 CBGUSER 000276274 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 422.0054999999998 0 1 AuxInfo=1/0/N:24,26,21,18,19,23,25,22,12,13,10,11,16,15,20,14,17,4,2,1,3,9,8,6,7,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.1,25.1/rA:36ClClClClOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s5;;;s10;s10;s12;s8s11s13;s1s11;s2s10;s9s15;s12;s13;s3s16s17;s18;s4s19s21;s6s9;s23;s5s7;s25;s18;s19;s21;s9;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7448.inp" -scrdir="/scratch/" chk=000276274.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 16 16 16 14 14 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 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 2 2 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 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 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 15 16 17 18 18 19 19 21 21 23 24 24 24 25 26 26 26 15 16 20 22 8 25 23 25 14 17 23 30 11 12 16 14 15 13 18 14 19 17 20 20 21 27 22 28 22 29 24 31 32 33 26 34 35 36 1.7038 1.7081 1.7029 1.7241 1.3914 1.4306 1.2092 1.1921 1.2979 1.4234 1.4248 1.0228 1.4392 1.4724 1.3828 1.4927 1.3803 1.4352 1.3858 1.4895 1.3816 1.4286 1.4158 1.4017 1.4096 1.0897 1.4085 1.091 1.3907 1.0915 1.5001 1.0988 1.1042 1.0988 1.489 1.1027 1.1029 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 17 17 23 11 11 12 10 10 14 10 10 13 12 12 14 8 8 11 1 1 11 2 2 10 9 9 15 12 12 21 13 13 22 3 3 16 18 18 22 4 4 19 6 6 9 23 23 23 31 31 32 5 5 7 25 25 25 34 34 35 5 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 26 26 26 26 26 26 25 14 23 30 30 12 16 16 14 15 15 13 18 18 14 19 19 11 13 13 11 17 17 10 20 20 15 20 20 21 27 27 22 28 28 16 17 17 22 29 29 19 21 21 9 24 24 31 32 33 32 33 33 7 26 26 34 35 36 35 36 36 112.6974 113.7886 123.3727 115.9968 119.8921 108.4326 119.1226 132.4446 108.8187 121.1173 130.0613 108.0314 131.7991 120.1694 109.3458 121.4957 129.1585 121.5998 133.0313 105.3684 120.8899 119.4466 119.6634 121.8914 118.1278 119.9771 119.3734 121.6309 118.9689 118.8172 121.8912 119.2914 116.9653 121.6165 121.4181 118.4438 120.4425 121.1068 119.8715 119.6621 120.4664 118.1746 119.1447 122.6808 121.6092 125.2694 113.121 112.5169 109.6996 112.7278 106.7105 108.0102 106.8472 124.6743 104.1372 131.1881 110.6185 110.5518 113.3213 107.1939 107.4928 107.4032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 8 8 5 5 23 23 30 30 17 17 30 30 12 12 16 16 11 11 16 16 11 11 12 12 10 10 15 15 10 10 14 14 10 10 18 18 10 10 13 13 12 12 19 19 12 12 14 14 1 1 11 11 2 2 10 10 9 9 15 15 12 12 27 27 13 13 28 28 18 18 29 29 6 6 6 9 9 9 5 5 5 7 7 7 5 5 5 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 8 25 25 14 14 17 17 17 17 23 23 23 23 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 14 14 14 14 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 26 26 14 7 26 11 13 15 20 15 20 6 24 6 24 14 15 14 15 13 18 13 18 2 20 2 20 8 13 8 13 1 17 1 17 14 19 14 19 21 27 21 27 8 11 8 11 22 28 22 28 9 20 9 20 3 17 3 17 3 16 3 16 22 29 22 29 4 21 4 21 4 19 4 19 31 32 33 31 32 33 34 35 36 34 35 36 178.8365 -1.2924 178.9154 179.892 -0.4153 -130.2966 51.6062 39.8234 -138.2737 1.4575 -178.7491 -168.2957 11.4977 0.5412 -178.9221 -179.288 1.2487 -0.3027 179.5267 179.4951 -0.6754 179.2483 -0.0358 -0.5322 -179.8163 179.2068 -0.5602 -1.3936 178.8394 179.2225 -0.6315 -0.1137 -179.9677 -0.0554 179.9287 -179.9083 0.0758 -179.9023 0.0011 -0.0899 179.8135 -179.3545 0.374 0.6629 -179.6086 -0.0013 -179.9632 179.9794 0.0175 0.82 178.9682 -179.3239 -1.1757 -2.0581 178.8887 177.2527 -1.8005 1.4733 -179.4924 -176.6314 2.403 0.0324 179.9874 -179.8735 0.0815 179.9572 -0.0583 -0.0808 179.9037 -179.9719 0.0438 0.0735 -179.9109 114.4362 -4.1868 -123.1161 -65.3483 176.0287 57.0994 121.3543 -120.0671 0.5616 -58.4187 60.1599 -179.2114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 216 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= 18528 NPrTT= 92378 LenC2= 14428 LenP2D= 43147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.20D-05 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00031 0.00590 0.01070 0.01170 0.01473 0.01526 0.01597 0.01613 0.01656 0.01708 0.01727 0.01761 0.01780 0.01989 0.01992 0.02045 0.02088 0.02095 0.02106 0.02133 0.02144 0.02167 0.02185 0.02230 0.03265 0.03560 0.04542 0.04693 0.06487 0.06928 0.07667 0.07708 0.13447 0.15134 0.15300 0.15735 0.15996 0.16009 0.16058 0.16094 0.16305 0.16637 0.17234 0.18501 0.20474 0.22537 0.23342 0.24059 0.24487 0.24759 0.24820 0.24987 0.24996 0.25004 0.25021 0.25125 0.25654 0.25851 0.26388 0.27247 0.27412 0.28443 0.30135 0.30639 0.31823 0.32121 0.33203 0.33380 0.33398 0.33529 0.33616 0.33721 0.33894 0.34173 0.34609 0.34621 0.34683 0.34887 0.34933 0.35586 0.35943 0.36674 0.38161 0.39322 0.40222 0.41139 0.41726 0.42456 0.43121 0.43892 0.44176 0.46257 0.46681 0.47225 0.48358 0.49001 0.51331 0.54816 0.69919 0.83650 1.01464 RFO step: Lambda=-7.77922393D-08. 1 2 0.00073412 0.00000064 0.00000062 0.00000011 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 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.41892 3.42215 3.39353 3.44083 2.77367 2.74387 2.37619 2.33001 2.50229 2.67812 2.67141 1.93413 2.71716 2.79704 2.65536 2.81603 2.64774 2.71146 2.66433 2.80476 2.66225 2.69700 2.68015 2.68767 2.67630 2.06129 2.66507 2.05795 2.66237 2.06665 2.87917 2.08668 2.08014 2.08904 2.85882 2.07746 2.08641 2.08542 1.95855 1.92093 2.16931 2.03231 2.04458 1.88997 2.08101 2.31213 1.88981 2.09636 2.29682 1.89146 2.30055 2.09118 1.89431 2.11715 2.27173 2.09660 2.32741 1.85915 2.12344 2.04715 2.11258 2.10400 2.07882 2.10009 2.09436 2.12469 2.06362 2.08287 2.11614 2.08417 2.04852 2.11563 2.11903 2.08920 2.08281 2.10976 2.08729 2.10010 2.09579 2.06841 2.07542 2.13935 2.13825 2.15692 1.98776 1.97834 1.90109 1.90435 1.90846 1.88750 1.88178 2.16807 1.87035 2.24476 1.90662 1.92434 1.92901 1.91080 1.91500 1.87789 3.12525 -0.01896 3.12164 -3.14029 -0.00751 -2.14042 1.03639 0.70324 -2.40313 -0.02774 3.13731 -2.86949 0.29556 0.01214 -3.11017 -3.11823 0.04264 -0.00653 3.13177 3.12178 -0.02310 3.10926 -0.00660 -0.01788 -3.13375 3.12186 -0.01304 -0.04204 3.10625 3.12033 -0.01550 0.00322 -3.13261 -0.00174 3.13839 -3.14051 -0.00038 -3.13711 0.00201 0.00089 3.14001 -3.12463 0.00900 0.01859 -3.13096 -0.00003 -3.14017 3.13975 -0.00039 -0.00713 3.10046 3.12895 -0.04665 -0.08931 3.10981 3.02693 -0.05714 0.10572 -3.09318 -3.00125 0.08303 -0.00100 3.14019 -3.14017 0.00102 -3.14146 -0.00008 -0.00132 3.14006 -3.14121 0.00060 0.00079 -3.14059 2.72075 0.59199 -1.45809 -0.44458 -2.57335 1.65976 3.10467 -1.07796 0.99601 -0.03797 2.06258 -2.14663 -0.00003 0.00002 0.00007 -0.00001 0.00001 -0.00005 -0.00007 0.00006 0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00004 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00006 0.00009 0.00017 -0.00002 -0.00003 -0.00006 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-0.00051 -0.00031 -0.00011 0.00005 -0.00018 -0.00003 0.00013 0.00014 0.00022 0.00022 0.00008 0.00004 -0.00001 -0.00005 0.00006 0.00005 -0.00012 -0.00013 0.00005 0.00003 0.00025 0.00023 -0.00010 0.00005 -0.00010 0.00004 -0.00007 -0.00005 -0.00006 -0.00004 0.00002 0.00003 -0.00015 -0.00013 0.00003 -0.00002 0.00021 0.00016 -0.00028 -0.00006 -0.00026 -0.00004 0.00009 -0.00010 0.00013 -0.00006 0.00008 0.00028 -0.00014 0.00006 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00008 0.00002 -0.00003 0.00001 0.00006 0.00000 0.00005 -0.00115 -0.00127 -0.00133 -0.00136 -0.00148 -0.00154 0.00130 0.00193 0.00218 0.00187 0.00250 0.00275 3.41884 3.42235 3.39388 3.44078 2.77368 2.74367 2.37607 2.33006 2.50230 2.67802 2.67149 1.93412 2.71722 2.79703 2.65537 2.81609 2.64776 2.71147 2.66432 2.80473 2.66224 2.69710 2.68009 2.68763 2.67634 2.06128 2.66510 2.05796 2.66237 2.06665 2.87932 2.08670 2.08011 2.08903 2.85891 2.07750 2.08626 2.08553 1.95874 1.92091 2.16929 2.03249 2.04462 1.88998 2.08094 2.31219 1.88976 2.09640 2.29681 1.89146 2.30058 2.09114 1.89431 2.11718 2.27170 2.09667 2.32733 1.85916 2.12348 2.04710 2.11260 2.10405 2.07878 2.10008 2.09441 2.12478 2.06348 2.08290 2.11615 2.08414 2.04854 2.11564 2.11901 2.08921 2.08267 2.10991 2.08731 2.10007 2.09581 2.06842 2.07546 2.13931 2.13829 2.15705 1.98759 1.97826 1.90109 1.90430 1.90858 1.88743 1.88185 2.16821 1.87026 2.24471 1.90661 1.92464 1.92865 1.91116 1.91448 1.87811 3.12546 -0.01923 3.12191 -3.14027 -0.00748 -2.14023 1.03636 0.70427 -2.40233 -0.02739 3.13786 -2.87001 0.29525 0.01203 -3.11013 -3.11842 0.04261 -0.00641 3.13191 3.12200 -0.02287 3.10934 -0.00656 -0.01790 -3.13380 3.12192 -0.01299 -0.04215 3.10612 3.12038 -0.01547 0.00347 -3.13238 -0.00184 3.13844 -3.14062 -0.00034 -3.13718 0.00196 0.00083 3.13997 -3.12462 0.00904 0.01844 -3.13109 0.00000 -3.14019 3.13996 -0.00023 -0.00741 3.10040 3.12868 -0.04669 -0.08921 3.10971 3.02706 -0.05720 0.10581 -3.09290 -3.00139 0.08309 -0.00098 3.14022 -3.14017 0.00103 -3.14149 -0.00016 -0.00130 3.14002 -3.14120 0.00066 0.00078 -3.14054 2.71960 0.59072 -1.45942 -0.44595 -2.57482 1.65822 3.10597 -1.07603 0.99819 -0.03610 2.06508 -2.14389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000015 0.005258 0.000734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.118459e-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 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 15 16 17 18 18 19 19 21 21 23 24 24 24 25 26 26 26 15 16 20 22 8 25 23 25 14 17 23 30 11 12 16 14 15 13 18 14 19 17 20 20 21 27 22 28 22 29 24 31 32 33 26 34 35 36 1.8092 1.8109 1.7958 1.8208 1.4678 1.452 1.2574 1.233 1.3242 1.4172 1.4136 1.0235 1.4379 1.4801 1.4052 1.4902 1.4011 1.4348 1.4099 1.4842 1.4088 1.4272 1.4183 1.4223 1.4162 1.0908 1.4103 1.089 1.4089 1.0936 1.5236 1.1042 1.1008 1.1055 1.5128 1.0993 1.1041 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 8 5 17 17 23 11 11 12 10 10 14 10 10 13 12 12 14 8 8 11 1 1 11 2 2 10 9 9 15 12 12 21 13 13 22 3 3 16 18 18 22 4 4 19 6 6 9 23 23 23 31 31 32 5 5 7 25 25 25 34 34 35 5 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 26 26 26 26 26 26 25 14 23 30 30 12 16 16 14 15 15 13 18 18 14 19 19 11 13 13 11 17 17 10 20 20 15 20 20 21 27 27 22 28 28 16 17 17 22 29 29 19 21 21 9 24 24 31 32 33 32 33 33 7 26 26 34 35 36 35 36 36 112.2166 110.0611 124.2924 116.4428 117.1459 108.2873 119.2332 132.4755 108.2779 120.1124 131.598 108.3724 131.8116 119.8158 108.5358 121.3037 130.1604 120.1264 133.351 106.5212 121.6642 117.2933 121.0417 120.5501 119.1074 120.3263 119.9979 121.7358 118.2366 119.3399 121.246 119.414 117.3717 121.2166 121.4116 119.7026 119.3363 120.8801 119.5931 120.3269 120.08 118.5112 118.9129 122.5758 122.5128 123.5822 113.8904 113.3503 108.9245 109.1112 109.3464 108.1456 107.8179 124.2215 107.1633 128.6152 109.2411 110.2565 110.524 109.4809 109.7214 107.5949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 8 8 5 5 23 23 30 30 17 17 30 30 12 12 16 16 11 11 16 16 11 11 12 12 10 10 15 15 10 10 14 14 10 10 18 18 10 10 13 13 12 12 19 19 12 12 14 14 1 1 11 11 2 2 10 10 9 9 15 15 12 12 27 27 13 13 28 28 18 18 29 29 6 6 6 9 9 9 5 5 5 7 7 5 5 5 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 8 25 25 14 14 17 17 17 17 23 23 23 23 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 14 14 14 14 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 26 26 26 26 26 14 7 26 11 13 15 20 15 20 6 24 6 24 14 15 14 15 13 18 13 18 2 20 2 20 8 13 8 13 1 17 1 17 14 19 14 19 21 27 21 27 8 11 8 11 22 28 22 28 9 20 9 20 3 17 3 17 3 16 3 16 22 29 22 29 4 21 4 21 4 19 4 19 31 32 33 31 32 33 34 35 36 34 35 179.0637 -1.0863 178.8568 -179.9253 -0.4306 -122.6371 59.3809 40.2927 -137.6893 -1.5894 179.7546 -164.4099 16.9342 0.6954 -178.1998 -178.6617 2.4431 -0.3744 179.4374 178.8649 -1.3233 178.1476 -0.3783 -1.0246 -179.5505 178.8696 -0.7472 -2.4084 177.9748 178.7816 -0.8882 0.1845 -179.4853 -0.0998 179.8167 -179.9382 -0.0217 -179.7432 0.1154 0.0509 179.9095 -179.0283 0.5159 1.0651 -179.3907 -0.0018 -179.9186 179.8947 -0.0222 -0.4084 177.6435 179.2754 -2.6727 -5.1168 178.179 173.4302 -3.274 6.0574 -177.2264 -171.9588 4.7573 -0.057 179.9199 -179.9183 0.0587 -179.9925 -0.0048 -0.0758 179.9119 -179.9779 0.0345 0.0451 -179.9426 155.8876 33.9185 -83.5426 -25.4728 -147.442 95.097 177.8845 -61.7627 57.0671 -2.1757 118.1771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 422.0054999999998 AuxInfo=1/0/N:24,26,21,18,19,23,25,22,12,13,10,11,16,15,20,14,17,4,2,1,3,9,8,6,7,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.1,25.1/rA:36ClClClClOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s5;;;s10;s10;s12;s8s11s13;s1s11;s2s10;s9s15;s12;s13;s3s16s17;s18;s4s19s21;s6s9;s23;s5s7;s25;s18;s19;s21;s9;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.236575 0.000000 5.400907 3.032620 0.000000 8.510660 7.305149 9.755516 0.000000 4.259998 7.278592 8.156231 5.195297 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0.49011 0.19352 0.50661 0.24727 0.50329 0.23230 0.50710 0.24703 0.50220 0.24088 0.50194 0.24008 0.50585 0.23725 -1.5024 0.9283 2.0865 2.7335 -155.5812 -173.0369 -178.5370 6.3590 12.3206 -0.4323 13.4705 -3.9852 -9.4854 6.3590 12.3206 -0.4323 -20.9972 37.5343 -12.1840 -29.6741 198.9819 54.0246 -24.2923 52.8831 -17.9241 4.4320 -11121.5087 -5681.7823 -330.0996 -33.3314 137.9976 106.5968 -124.2537 -87.5963 -100.0842 -2564.1084 -2105.3885 -992.7493 -36.5026 -8.3261 -9.6241 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 0 422.0054999999998 AuxInfo=1/0/N:24,26,21,18,19,23,25,22,12,13,10,11,16,15,20,14,17,4,2,1,3,9,8,6,7,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.1,25.1/rA:36ClClClClOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s5;;;s10;s10;s12;s8s11s13;s1s11;s2s10;s9s15;s12;s13;s3s16s17;s18;s4s19s21;s6s9;s23;s5s7;s25;s18;s19;s21;s9;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.446476 0.000000 5.535264 3.192159 0.000000 8.764912 7.431253 10.005134 0.000000 4.433463 7.369352 8.315993 5.223992 0.000000 4.713592 5.369993 3.107758 10.949787 8.260967 0.000000 4.321842 9.125826 9.374390 7.481022 2.375339 8.795375 0.000000 3.041786 6.417329 6.984770 5.994095 1.467760 6.864037 2.721712 0.000000 2.989674 5.266181 3.072157 10.174116 6.923791 2.343153 7.273481 5.457349 0.000000 4.145685 2.800134 4.094973 6.078520 4.635747 5.121932 6.329046 3.618339 4.275581 0.000000 2.810298 4.133509 4.613663 6.463096 3.708042 4.984915 5.062284 2.440242 3.750164 1.437861 0.000000 5.156158 3.357965 5.423122 4.623580 4.245646 6.502817 6.330531 3.676409 5.729376 1.480132 2.365128 0.000000 4.801268 4.752875 6.451172 4.086158 2.862213 7.122302 5.068726 2.579641 6.122766 2.363967 2.383576 1.434841 0.000000 3.367179 5.154441 6.079254 5.407995 2.289336 6.339978 4.033873 1.324156 5.097444 2.373198 1.490179 2.369739 1.484215 0.000000 1.809213 4.638244 4.098044 7.851512 4.533150 4.000272 5.293723 3.086875 2.463293 2.460093 1.401125 3.692755 3.765923 2.637448 0.000000 4.636200 1.810926 2.785727 7.233769 5.986818 4.334993 7.512964 4.857431 3.774894 1.405156 2.452613 2.640862 3.748590 3.700072 2.827544 0.000000 2.770946 4.126725 2.783926 8.800704 5.934240 2.890254 6.687273 4.502627 1.417200 2.858586 2.462181 4.316237 4.785653 3.903428 1.427190 2.470802 0.000000 6.556082 3.319839 6.040232 4.112693 5.299201 7.431177 7.528440 4.966346 6.883157 2.638399 3.752543 1.409905 2.461364 3.703992 5.030334 3.369076 5.470319 0.000000 5.981112 5.799960 7.795152 2.784911 2.903943 8.479813 5.278710 3.303796 7.517771 3.706515 3.769542 2.478716 1.408802 2.623866 5.127704 5.045896 6.191866 2.867908 0.000000 4.094365 2.791008 1.795776 8.509289 6.530011 3.166048 7.664779 5.209865 2.480261 2.449179 2.823653 3.886195 4.756172 4.293786 2.445475 1.418272 1.422252 4.765825 6.135921 0.000000 7.464602 4.683306 7.454365 2.789404 5.317008 8.740218 7.672058 5.374642 8.149299 3.875197 4.748701 2.439334 2.817288 4.281976 6.114578 4.760769 6.732975 1.416239 2.472533 6.138337 0.000000 7.200152 5.732970 8.196519 1.820808 4.294802 9.176524 6.667799 4.681332 8.397897 4.260338 4.730901 2.802832 2.408441 3.844873 6.130535 5.419933 7.010739 2.441586 1.410296 6.688497 1.408868 0.000000 4.033707 5.777464 3.246924 11.121964 7.998356 1.257428 8.301686 6.548598 1.413649 5.199001 4.821529 6.647030 7.133489 6.173361 3.607972 4.518997 2.502875 7.708719 8.521453 3.187514 9.009143 9.340228 0.000000 4.789713 7.192832 4.387060 12.523998 9.067269 2.453944 9.041389 7.615870 2.462576 6.627359 6.125138 8.082053 8.484819 7.412338 4.805227 5.966267 3.818079 9.180534 9.866701 4.589891 10.473347 10.753717 1.523591 0.000000 4.832037 8.725919 9.394822 6.300632 1.451995 9.065116 1.232986 2.423684 7.635253 5.950832 4.860322 5.680590 4.311881 3.578149 5.412701 7.249553 6.839684 6.750658 4.268342 7.628200 6.721283 5.616308 8.691704 9.594319 0.000000 6.334429 9.697271 10.683554 5.947277 2.386072 10.451687 2.477316 3.725879 9.091816 7.003890 6.084546 6.460997 5.028485 4.674376 6.799662 8.367697 8.222584 7.318812 4.549426 8.900792 6.995530 5.713591 10.141583 11.084231 1.512823 0.000000 7.090646 2.612259 5.637479 4.960301 6.320983 7.311950 8.491486 5.859690 6.963613 2.967401 4.299778 2.184746 3.460178 4.554087 5.425701 3.229459 5.590905 1.090788 3.958565 4.640424 2.170926 3.426670 7.682561 9.164398 7.771503 8.392907 0.000000 6.116728 6.823671 8.622955 2.924907 2.303361 9.089981 4.612816 3.168552 8.023426 4.544345 4.313609 3.470650 2.181965 2.937448 5.570826 5.930030 6.775437 3.956914 1.089018 6.905336 3.459510 2.185360 9.056373 10.330844 3.488899 3.541643 5.047536 0.000000 8.530167 5.114762 8.096225 2.910275 6.344550 9.534177 8.712135 6.462986 9.062788 4.802105 5.783997 3.434216 3.910741 5.374589 7.126711 5.518628 7.648454 2.183086 3.454805 6.928863 1.093626 2.173805 9.871967 11.353263 7.722879 7.886822 2.504158 4.352264 0.000000 2.677149 6.061212 3.903098 10.519110 6.879885 3.217113 6.942393 5.423716 1.023499 4.820881 4.072435 6.221066 6.440437 5.274565 2.707338 4.499683 2.085146 7.450482 7.801308 3.288235 8.655474 8.783319 2.089557 2.565340 7.434820 8.924998 7.621524 8.202923 9.611459 0.000000 4.390109 7.730188 5.028342 12.605627 8.799837 3.335006 8.531827 7.366756 2.598541 6.845962 6.149887 8.276161 8.524248 7.330815 4.762707 6.350621 4.001651 9.465436 9.881496 5.001695 10.707235 10.868049 2.207776 1.104225 9.190900 10.699435 9.551120 10.252699 11.639923 2.253569 0.000000 5.374876 7.840346 5.126729 13.083919 9.596626 2.647195 9.496782 8.176257 3.322845 7.289599 6.778525 8.710303 9.087863 8.014978 5.489159 6.653781 4.581867 9.795400 10.444847 5.331310 11.068627 11.335077 2.149617 1.100763 10.076309 11.550697 9.779588 10.885822 11.941259 3.492237 1.798979 0.000000 5.627916 7.293917 4.243427 13.102771 9.860615 2.933280 9.923449 8.395525 3.007248 7.087311 6.738806 8.564866 9.091541 8.098828 5.465161 6.259168 4.315543 9.581345 10.493324 4.846054 10.922576 11.305447 2.155522 1.105472 10.446373 11.935572 9.461956 11.021721 11.753477 3.133244 1.789331 1.782821 0.000000 6.869133 10.708001 11.530010 6.952177 3.344615 11.152834 2.645918 4.550262 9.742434 7.978503 6.970946 7.514540 6.087745 5.618916 7.554534 9.317283 8.981212 8.406608 5.647514 9.759516 8.092414 6.802674 10.778339 11.617702 2.143204 1.099343 9.476768 4.636933 8.976249 9.490188 11.154900 12.055644 12.495474 0.000000 6.720858 9.684115 10.851078 5.527890 2.652684 10.525564 3.169123 4.020804 9.381800 7.059036 6.248059 6.403699 4.988077 4.814826 7.053066 8.437850 8.454458 7.158747 4.366471 9.055447 6.736238 5.426491 10.342230 11.359234 2.159675 1.104078 8.236299 3.341218 7.576695 9.319315 11.060603 11.758734 12.238411 1.799195 0.000000 6.775201 9.602310 10.783618 5.400786 2.618085 10.863325 3.194587 4.009491 9.410648 7.007246 6.222296 6.328562 4.915254 4.778637 7.059889 8.385101 8.457972 7.065609 4.268203 9.021157 6.627484 5.313234 10.541034 11.529116 2.162663 1.103557 8.144473 3.240215 7.461429 9.252446 11.155335 12.074443 12.315863 1.801434 1.781416 0.000000 0.2056234 0.0999361 0.0686586 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= 286 287 287 287 287 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 18528 NPrTT= 92378 LenC2= 14312 LenP2D= 42690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 9.27D-05 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 285 286 286 287 287 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2827.09234791967 -2826.82533753733 0.267010382338 -2827.34524892712 -0.519911389792 -2827.35174013382 -0.006491206694 -2827.50457704465 -0.152836910835 -2827.56963572827 -0.065058683620 -2827.57456316694 -0.004927438665 -2827.57609075269 -0.001527585749 -2827.57624416313 -0.000153410442 -2827.57624554020 -0.000001377073 -2827.57624605418 -0.000000513975 -2827.57642134048 -0.000175286306 -2827.57643175503 -0.000010414551 -2827.57643010942 0.000001645615 -2827.57643190097 -0.000001791553 -2827.57643196399 -0.000000063015 -2827.57643196475 -0.000000000764 -2827.57643196500 -0.000000000246 -2827.57643196499 0.000000000009 -2827.57643196506 -0.000000000071 -2827.57643197 20 2.819588241424e+03 -1.244004381397e+04 3.911466677148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314398 IEndB= 314398 NGot= 402653184 MDV= 402453083 LenX= 402453083 LenY= 402355298 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.91101359e-01 3.65202181e-01 8.20876567e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 17 17 8 8 8 7 7 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 0.004592874 0.050936882 0.002587425 -0.001733591 -0.051527717 -0.002412712 0.040688067 -0.025904643 0.010987837 -0.045519908 -0.005771646 -0.003707210 -0.021079850 -0.014992167 -0.002818449 0.002502095 -0.041705911 -0.057018407 0.042845419 0.050091869 0.008694535 0.030992199 0.017580347 0.003453591 -0.003369225 -0.005760509 -0.000239737 -0.011142069 0.013790381 -0.000165908 -0.016239849 -0.008976259 -0.000889754 0.008458137 0.016693282 0.001698499 0.014892084 0.007310634 0.001611421 0.007624152 -0.032333202 -0.001737471 0.009956226 -0.035642986 0.000282803 0.003277837 0.032473003 0.000079931 0.004853664 0.014922572 0.000206946 -0.002068607 -0.014744548 -0.000973120 -0.012326902 0.001281890 -0.000859726 -0.026418513 0.011992754 -0.003662943 0.006083604 -0.011224796 -0.000312141 0.021073258 0.009985312 0.002145809 -0.011653507 0.042847353 0.049664773 0.018888531 0.005580490 -0.001382657 -0.042485427 -0.039668646 -0.007519334 -0.022022630 0.005939176 -0.001497600 0.000624790 -0.000342573 0.000087221 0.000048494 -0.001342028 -0.000073471 -0.001759299 -0.000963264 -0.000188149 0.002582625 0.001729470 -0.001713540 -0.003618781 0.004050903 0.000301776 -0.002993568 -0.001168839 -0.000373164 -0.001583987 -0.000523803 0.004771564 0.000988378 0.002593386 0.000685997 0.001064468 0.002579869 -0.000082271 0.003978810 0.000213965 0.000367633 0.057018407 0.018558526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2827.61092951196 -2827.61099711510 -0.000067603138 -2827.61098947925 0.000007635848 -2827.61120199459 -0.000212515346 -2827.61121653717 -0.000014542575 -2827.61120876684 0.000007770328 -2827.61121681300 -0.000008046158 -2827.61121726334 -0.000000450344 -2827.61121726433 -0.000000000985 -2827.61121726464 -0.000000000311 -2827.61121726465 -0.000000000012 -2827.61121726464 0.000000000009 -2827.61121726 12 2.817899422980e+03 -1.233278398373e+04 3.858674109806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314398 IEndB= 314398 NGot= 402653184 MDV= 402453083 LenX= 402453083 LenY= 402355298 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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 V V V V V V V V V V V V V V -100.731765 -100.730434 -100.726232 -100.719132 -18.849046 -18.785934 -18.750365 -14.082989 -14.056690 -10.050821 -10.021940 -10.004079 -10.003026 -10.002492 -9.997836 -9.988849 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15.952484 15.952134 15.954639 15.953049 15.954104 15.954848 15.955051 21.398226 21.398445 21.398337 21.398143 20.478722 20.478968 20.478334 20.479054 20.497785 20.497781 20.497525 20.498505 20.497919 20.498454 20.497550 20.497698 2.477307 2.735883 2.446050 1.980592 1.830366 2.171633 1.950326 2.451091 2.357040 2.732877 2.403830 2.075288 1.783257 1.656869 1.719961 2.189704 1.868881 1.838783 1.757995 1.719709 1.791263 1.617664 1.819070 1.580426 1.774574 1.523210 1.765477 1.750905 1.831201 1.651013 1.318792 1.610308 1.874770 1.841718 1.856699 1.173387 1.322213 1.321465 1.805009 1.671612 1.347946 1.989337 1.636088 1.325659 1.474330 2.028233 1.708560 1.555133 1.639077 1.572892 1.667731 1.762428 2.117482 2.284419 2.311696 1.947061 2.402701 1.962619 2.549365 2.059530 1.541061 2.311796 2.242746 2.163541 1.976194 1.976664 2.123031 1.768413 1.646492 2.221916 2.129555 2.300195 1.919378 2.840158 2.699120 1.983021 2.521310 2.487674 2.935683 1.410335 1.876185 1.989842 1.788839 1.339936 1.726388 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2.839836 2.963713 3.046608 2.989444 2.951630 2.541509 2.940748 2.992716 2.938149 2.653319 2.929994 2.828528 3.018332 3.081779 3.269581 3.412558 3.093746 3.175137 3.164895 3.196178 2.866090 3.176394 3.089021 3.522981 3.705272 3.096423 3.282826 4.227238 3.831555 5.072862 5.104505 5.133129 16.517544 16.518277 16.515744 16.523141 16.574698 16.516136 16.573411 16.531449 16.564551 16.571070 16.508748 16.500179 34.863028 34.873085 34.915702 34.942031 57.412892 57.406311 57.405916 57.406189 57.413555 57.412524 57.404097 57.406968 57.387284 57.392509 57.411948 57.399742 57.394039 57.392312 57.404299 57.384929 57.384433 80.071273 80.065491 105.847708 105.846225 105.845642 561.922586 561.949401 562.045680 562.117367 2.817899422980D+03 PT22169S 2018-03-19T11:38:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl Cl O O O N N 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 0.119159 0.073629 0.108865 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182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22398 0.97527 1.00890 1.10046 0.91167 1.80411 1.78095 1.80190 0.22665 0.22896 0.22757 0.94669 0.64651 0.91026 0.92173 0.53618 0.95166 0.74384 1.22399 0.97511 1.00911 1.09623 0.91565 1.80386 1.78099 1.80239 0.22671 0.22901 0.22761 0.94284 0.64656 0.91585 0.93334 0.54377 0.96208 0.74385 1.22398 0.97520 1.00909 1.09769 0.92073 1.78713 1.79827 1.80168 0.22837 0.22730 0.22746 0.72670 0.87082 0.90890 0.63945 0.81978 0.93508 0.74384 1.22401 0.97473 1.01007 1.09004 0.92591 1.78210 1.80317 1.80218 0.22889 0.22718 0.22786 0.66071 0.92988 0.91055 0.56875 0.95950 0.97252 1.13260 0.85904 0.96857 0.92786 0.97964 1.11192 1.25617 0.26094 0.29337 0.48455 1.13254 0.85915 0.97715 0.85837 1.26733 1.06342 1.04349 0.42613 0.31308 0.27240 1.13257 0.85910 0.98592 0.84325 1.21929 1.15630 0.99178 0.31901 0.30985 0.35323 1.16033 0.82950 0.94220 0.83847 0.77011 1.08720 0.86766 0.00462 0.13079 0.26681 1.15916 0.83110 0.82186 0.74807 0.98969 1.06081 1.06615 0.17029 0.33493 0.30145 1.17430 0.81370 0.74941 0.45078 0.91324 0.90190 0.80442 -0.17821 -0.25503 0.20100 1.17428 0.81374 0.74799 0.42591 0.90175 0.90291 0.82085 -0.11009 -0.23945 0.21213 1.17433 0.81374 0.75253 0.45147 0.88852 0.93376 0.78937 -0.14517 -0.15373 0.21491 1.17431 0.81376 0.75017 0.45477 0.92771 0.88750 0.80114 -0.10568 -0.16306 0.22347 1.17437 0.81369 0.76916 0.38831 0.90618 0.88846 0.78453 0.22794 0.13137 0.21487 1.17441 0.81377 0.72727 0.85149 0.94632 0.76532 0.84245 0.35166 -0.00313 0.25932 1.17439 0.81383 0.72753 0.78884 0.93831 0.76423 0.85683 0.10222 -0.02235 0.24893 1.17430 0.81402 0.75539 0.25970 0.85348 0.88916 0.84543 -0.21667 -0.43729 0.18020 1.17437 0.81399 0.75286 0.56429 0.92173 0.94480 0.75099 0.12485 0.10800 0.22518 1.17435 0.81390 0.75244 0.57435 0.92833 0.93939 0.75575 0.08886 0.09750 0.20623 1.17442 0.81384 0.73533 0.72964 0.81432 0.89023 0.84611 0.05174 0.11381 0.23923 1.17439 0.81405 0.75555 0.52619 0.91274 0.93602 0.76125 0.01095 0.12138 0.22324 1.17449 0.81393 0.74762 0.66995 0.75669 0.95340 0.82314 -0.04061 -0.02864 0.24864 1.17462 0.81415 0.79717 0.25118 0.84796 0.80967 0.79783 0.10240 0.08947 0.09289 1.17418 0.81432 0.72644 0.71413 0.89424 0.90233 0.94386 0.17732 0.18327 0.23820 1.17473 0.81401 0.81887 0.21809 0.91700 0.77790 0.71433 0.05568 0.06540 0.15429 1.17416 0.81434 0.72716 0.71909 0.84777 0.95977 0.94101 0.13142 0.22854 0.20958 0.51119 0.20522 0.50809 0.17967 0.51044 0.22685 0.48855 0.19699 0.50941 0.27193 0.50388 0.23341 0.50219 0.23946 0.50415 0.23891 0.50163 0.24191 0.50210 0.24360 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl Cl O O O N N 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 0.052694 0.021062 0.058525 -0.041913 -0.274657 -0.213069 -0.170300 0.102307 -0.483505 0.424492 0.349972 0.280283 0.235911 -0.298885 -0.728884 -0.392751 0.882284 -0.381058 -0.331101 -0.408669 -0.235761 -0.118602 0.222653 -0.768298 0.289678 -0.752827 0.283589 0.312239 0.262706 0.314463 0.218663 0.262709 0.258359 0.256940 0.256456 0.254294 0.00000 -6.39294820e-01 1.96357299e-01 8.84505457e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6249 0.4991 2.2482 2.8185 -157.2566 -175.8347 -180.4013 7.4398 13.6955 -0.6430 13.9076 -4.6705 -9.2371 7.4398 13.6955 -0.6430 -19.1697 33.3257 -20.6408 -28.7229 203.5717 58.7121 -28.3935 52.8395 -22.8663 5.6115 -11453.3784 -5862.9459 -393.6377 -47.6663 92.7872 150.7090 -120.4337 -163.7859 -107.5974 -2660.7275 -2195.8384 -1044.1447 -49.7260 -26.0682 7.5718 0 -2827.6112173 4.689E-9 3.208E-5 10.3399582,-3.4724013,-6.8675569,5.5312747,10.1822948,-0.4780689 C01 [X(C17H10Cl4N2O3)] -0.6392948 0.1963573 0.8845055 @ 0.000009531 -0.000033144 0.000001918 0.000001918 -0.000025218 0.000002224 0.000061867 -0.000034180 0.000012566 0.000012837 0.000006750 0.000001168 -0.000024802 0.000066460 0.000015880 -0.000000739 0.000027473 0.000060480 0.000028104 0.000053518 0.000023216 -0.000011540 -0.000011126 0.000001627 -0.000034870 0.000040546 0.000030985 -0.000025875 -0.000022648 0.000003009 0.000021900 -0.000002618 0.000009155 0.000007113 0.000004719 0.000001130 -0.000003890 0.000003490 -0.000008011 0.000002646 -0.000001143 -0.000003250 -0.000024611 0.000039769 -0.000007029 0.000018474 0.000016799 -0.000003873 0.000081742 -0.000018445 0.000002040 0.000009915 0.000003745 0.000002497 0.000008724 0.000014128 -0.000000629 -0.000109788 0.000039845 -0.000002039 -0.000014594 0.000003736 -0.000000915 -0.000028880 -0.000014392 0.000000667 -0.000002524 -0.000058605 -0.000112818 -0.000013445 0.000029924 0.000005968 0.000018271 -0.000099340 -0.000042885 -0.000008784 -0.000034547 -0.000141278 -0.000003934 0.000003483 0.000001276 -0.000003036 0.000004052 -0.000000794 -0.000001709 0.000002460 0.000000891 0.000008491 -0.000016485 0.000003728 0.000006842 -0.000011446 0.000012511 0.000010774 -0.000020030 0.000003336 0.000007249 -0.000005440 0.000002291 -0.000018289 0.000010490 0.000046754 0.000018546 0.000014391 0.000032606 -0.000003636 0.000023029 0.000045597 422.0054999999998 AuxInfo=1/0/N:24,26,21,18,19,23,25,22,12,13,10,11,16,15,20,14,17,4,2,1,3,9,8,6,7,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.1,25.1/rA:36ClClClClOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s5;;;s10;s10;s12;s8s11s13;s1s11;s2s10;s9s15;s12;s13;s3s16s17;s18;s4s19s21;s6s9;s23;s5s7;s25;s18;s19;s21;s9;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000276274 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H10Cl4N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 422.0054999999998 0 1 AuxInfo=1/0/N:24,26,21,18,19,23,25,22,12,13,10,11,16,15,20,14,17,4,2,1,3,9,8,6,7,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.1,25.1/rA:36ClClClClOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s5;;;s10;s10;s12;s8s11s13;s1s11;s2s10;s9s15;s12;s13;s3s16s17;s18;s4s19s21;s6s9;s23;s5s7;s25;s18;s19;s21;s9;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11241.inp" -scrdir="/scratch/" chk=000276274-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000276274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 16 16 16 14 14 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 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 2 2 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 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| 0.000141 0.000038 0.032769 0.007922 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.556525e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2828.5991869404 312 712 312 109 109 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 0 422.0054999999998 AuxInfo=1/0/N:24,26,21,18,19,23,25,22,12,13,10,11,16,15,20,14,17,4,2,1,3,9,8,6,7,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.1,25.1/rA:36ClClClClOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s5;;;s10;s10;s12;s8s11s13;s1s11;s2s10;s9s15;s12;s13;s3s16s17;s18;s4s19s21;s6s9;s23;s5s7;s25;s18;s19;s21;s9;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.446476 0.000000 5.535264 3.192160 0.000000 8.764912 7.431252 10.005135 0.000000 4.433463 7.369352 8.315994 5.223992 0.000000 4.713592 5.369994 3.107758 10.949787 8.260968 0.000000 4.321842 9.125826 9.374391 7.481021 2.375339 8.795375 0.000000 3.041787 6.417329 6.984771 5.994095 1.467761 6.864037 2.721712 0.000000 2.989674 5.266181 3.072157 10.174116 6.923792 2.343153 7.273481 5.457349 0.000000 4.145685 2.800133 4.094973 6.078521 4.635748 5.121932 6.329046 3.618340 4.275582 0.000000 2.810298 4.133509 4.613663 6.463095 3.708042 4.984916 5.062284 2.440242 3.750164 1.437861 0.000000 5.156158 3.357965 5.423123 4.623580 4.245646 6.502817 6.330531 3.676409 5.729376 1.480133 2.365127 0.000000 4.801268 4.752875 6.451173 4.086158 2.862213 7.122303 5.068726 2.579641 6.122766 2.363968 2.383576 1.434841 0.000000 3.367179 5.154441 6.079254 5.407995 2.289337 6.339979 4.033873 1.324155 5.097445 2.373199 1.490179 2.369738 1.484215 0.000000 1.809213 4.638245 4.098045 7.851512 4.533151 4.000272 5.293723 3.086875 2.463293 2.460093 1.401125 3.692755 3.765924 2.637449 0.000000 4.636200 1.810926 2.785728 7.233768 5.986818 4.334993 7.512964 4.857431 3.774894 1.405155 2.452613 2.640862 3.748590 3.700072 2.827544 0.000000 2.770945 4.126726 2.783926 8.800704 5.934240 2.890255 6.687273 4.502627 1.417200 2.858586 2.462181 4.316238 4.785653 3.903429 1.427190 2.470803 0.000000 6.556081 3.319839 6.040233 4.112693 5.299201 7.431177 7.528439 4.966346 6.883158 2.638399 3.752542 1.409905 2.461364 3.703992 5.030334 3.369076 5.470319 0.000000 5.981112 5.799960 7.795153 2.784911 2.903943 8.479814 5.278709 3.303795 7.517771 3.706516 3.769542 2.478716 1.408802 2.623866 5.127704 5.045897 6.191866 2.867908 0.000000 4.094365 2.791008 1.795777 8.509289 6.530012 3.166048 7.664779 5.209865 2.480261 2.449179 2.823653 3.886196 4.756172 4.293786 2.445475 1.418273 1.422252 4.765825 6.135921 0.000000 7.464602 4.683305 7.454365 2.789404 5.317008 8.740219 7.672058 5.374642 8.149299 3.875198 4.748701 2.439334 2.817288 4.281976 6.114578 4.760768 6.732975 1.416239 2.472534 6.138338 0.000000 7.200152 5.732970 8.196520 1.820808 4.294803 9.176525 6.667799 4.681332 8.397898 4.260339 4.730901 2.802833 2.408442 3.844873 6.130536 5.419933 7.010739 2.441586 1.410296 6.688497 1.408868 0.000000 4.033706 5.777464 3.246924 11.121964 7.998357 1.257428 8.301686 6.548598 1.413649 5.199001 4.821529 6.647030 7.133489 6.173361 3.607972 4.518997 2.502875 7.708720 8.521453 3.187514 9.009144 9.340229 0.000000 4.789713 7.192832 4.387059 12.523998 9.067270 2.453944 9.041389 7.615871 2.462576 6.627359 6.125139 8.082053 8.484819 7.412339 4.805227 5.966267 3.818079 9.180534 9.866701 4.589891 10.473347 10.753718 1.523591 0.000000 4.832037 8.725919 9.394822 6.300632 1.451995 9.065117 1.232985 2.423684 7.635253 5.950833 4.860322 5.680590 4.311880 3.578149 5.412701 7.249553 6.839683 6.750658 4.268342 7.628200 6.721284 5.616308 8.691704 9.594319 0.000000 6.334429 9.697270 10.683553 5.947277 2.386071 10.451687 2.477315 3.725879 9.091815 7.003890 6.084545 6.460996 5.028484 4.674375 6.799662 8.367696 8.222583 7.318812 4.549425 8.900791 6.995529 5.713591 10.141582 11.084230 1.512822 0.000000 7.090646 2.612259 5.637480 4.960300 6.320983 7.311950 8.491485 5.859689 6.963613 2.967400 4.299777 2.184746 3.460178 4.554087 5.425701 3.229459 5.590905 1.090788 3.958565 4.640424 2.170926 3.426670 7.682561 9.164398 7.771502 8.392905 0.000000 6.116728 6.823671 8.622956 2.924907 2.303361 9.089982 4.612816 3.168552 8.023427 4.544346 4.313609 3.470650 2.181965 2.937448 5.570827 5.930031 6.775438 3.956914 1.089017 6.905337 3.459511 2.185360 9.056373 10.330845 3.488899 3.541643 5.047536 0.000000 8.530166 5.114762 8.096226 2.910274 6.344550 9.534177 8.712135 6.462986 9.062789 4.802105 5.783996 3.434216 3.910741 5.374589 7.126711 5.518627 7.648454 2.183087 3.454806 6.928863 1.093626 2.173804 9.871968 11.353264 7.722879 7.886822 2.504158 4.352264 0.000000 2.677149 6.061213 3.903098 10.519109 6.879885 3.217113 6.942394 5.423716 1.023499 4.820880 4.072435 6.221065 6.440437 5.274565 2.707337 4.499684 2.085146 7.450482 7.801308 3.288235 8.655474 8.783320 2.089556 2.565341 7.434820 8.924997 7.621524 8.202923 9.611459 0.000000 4.390109 7.730188 5.028341 12.605627 8.799837 3.335006 8.531827 7.366756 2.598541 6.845962 6.149887 8.276161 8.524248 7.330815 4.762707 6.350621 4.001651 9.465436 9.881496 5.001694 10.707234 10.868049 2.207775 1.104225 9.190900 10.699434 9.551120 10.252699 11.639923 2.253569 0.000000 5.374876 7.840347 5.126729 13.083920 9.596627 2.647196 9.496782 8.176258 3.322845 7.289599 6.778526 8.710304 9.087864 8.014979 5.489159 6.653781 4.581868 9.795400 10.444848 5.331310 11.068628 11.335078 2.149618 1.100763 10.076310 11.550697 9.779589 10.885822 11.941260 3.492237 1.798979 0.000000 5.627916 7.293917 4.243426 13.102771 9.860615 2.933280 9.923449 8.395525 3.007248 7.087311 6.738806 8.564866 9.091542 8.098828 5.465161 6.259168 4.315543 9.581345 10.493325 4.846054 10.922576 11.305448 2.155522 1.105471 10.446373 11.935571 9.461956 11.021721 11.753477 3.133244 1.789332 1.782821 0.000000 6.869133 10.708001 11.530010 6.952177 3.344614 11.152834 2.645917 4.550262 9.742434 7.978504 6.970945 7.514540 6.087744 5.618916 7.554534 9.317283 8.981212 8.406607 5.647513 9.759516 8.092414 6.802675 10.778339 11.617703 2.143204 1.099343 9.476768 4.636933 8.976248 9.490188 11.154900 12.055644 12.495473 0.000000 6.720858 9.684116 10.851078 5.527891 2.652684 10.525564 3.169123 4.020804 9.381800 7.059037 6.248059 6.403699 4.988077 4.814827 7.053066 8.437850 8.454458 7.158747 4.366471 9.055447 6.736239 5.426492 10.342230 11.359234 2.159676 1.104078 8.236299 3.341219 7.576695 9.319315 11.060603 11.758735 12.238411 1.799195 0.000000 6.775201 9.602309 10.783617 5.400786 2.618084 10.863324 3.194586 4.009490 9.410648 7.007246 6.222295 6.328561 4.915254 4.778636 7.059889 8.385101 8.457972 7.065609 4.268202 9.021157 6.627484 5.313234 10.541033 11.529116 2.162663 1.103557 8.144472 3.240214 7.461428 9.252445 11.155334 12.074443 12.315863 1.801434 1.781416 0.000000 C17H10Cl4N2O3 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 0 422.0054999999998 AuxInfo=1/0/N:24,26,21,18,19,23,25,22,12,13,10,11,16,15,20,14,17,4,2,1,3,9,8,6,7,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.1,25.1/rA:36ClClClClOO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s5;;;s10;s10;s12;s8s11s13;s1s11;s2s10;s9s15;s12;s13;s3s16s17;s18;s4s19s21;s6s9;s23;s5s7;s25;s18;s19;s21;s9;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2056234 0.0999361 0.0686586 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= 18528 NPrTT= 92378 LenC2= 14312 LenP2D= 42690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 9.27D-05 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 285 286 286 286 287 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2827.14609896025 -2826.44159457255 0.704504387697 -2827.26249851431 -0.820903941765 -2825.74063878994 1.521859724377 -2827.49524620616 -1.754607416222 -2827.52066311201 -0.025416905853 -2827.59998394283 -0.079320830814 -2827.60892942525 -0.008945482426 -2827.61072590689 -0.001796481638 -2827.61092602333 -0.000200116439 -2827.61096177143 -0.000035748100 -2827.61096855283 -0.000006781403 -2827.61096907664 -0.000000523810 -2827.61117195913 -0.000202882490 -2827.61118624417 -0.000014285041 -2827.61117566759 0.000010576588 -2827.61118755134 -0.000011883754 -2827.61118807155 -0.000000520209 -2827.61118808163 -0.000000010081 -2827.61118808228 -0.000000000653 -2827.61118808235 -0.000000000065 -2827.61118808230 0.000000000045 -2827.61118808234 -0.000000000039 -2827.61118808 23 2.817899451528e+03 -1.233278380310e+04 3.858673976547e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314902 IEndB= 314902 NGot= 402653184 MDV= 402452579 LenX= 402452579 LenY= 402354794 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 1.14D+03 1.51D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 3.76D+02 3.20D+00. 108 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 2.78D+00 1.78D-01. 108 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 3.96D-03 4.92D-03. 102 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 1.48D-06 1.02D-04. 31 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 2.31D-10 1.81D-06. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 6.73D-14 4.04D-08. 2 vectors produced by pass 7 Test12= 2.21D-14 1.00D-09 XBig12= 5.46D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.55D-15 Solved reduced A of dimension 570 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 433.209 -6.495 328.634 5.566 -4.876 111.798 763.747 7.790 717.665 16.588 -25.068 192.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6149S 2018-03-19T12:04:24.000+01:00 -100.73177 -100.73043 -100.72624 -100.71913 -18.84905 -18.78593 -18.75036 -14.08299 -14.05669 -10.05082 -10.02194 -10.00408 -10.00303 -10.00249 -9.99784 -9.98885 -9.98778 -9.96492 -9.96372 -9.95394 -9.95348 -9.94406 -9.94373 -9.94028 -9.92761 -9.91453 -9.21077 -9.20927 -9.20516 -9.19813 -7.03687 -7.03536 -7.03160 -7.02393 -7.02271 -7.02211 -7.02151 -7.02031 -7.01708 -7.01616 -7.01019 -7.00974 -1.03875 -0.97592 -0.96732 -0.89308 -0.86751 -0.84385 -0.83018 -0.81693 -0.80422 -0.79324 -0.77094 -0.74003 -0.71823 -0.70492 -0.69797 -0.68697 -0.66685 -0.63213 -0.60730 -0.57853 -0.57151 -0.55728 -0.54293 -0.51296 -0.50892 -0.48306 -0.47781 -0.45814 -0.45209 -0.44526 -0.44028 -0.43666 -0.43148 -0.42611 -0.41978 -0.41805 -0.41210 -0.41070 -0.39297 -0.38725 -0.38604 -0.37650 -0.37419 -0.37312 -0.37053 -0.35716 -0.35564 -0.35276 -0.34778 -0.34414 -0.33210 -0.32865 -0.31184 -0.30447 -0.29615 -0.29362 -0.28470 -0.28378 -0.27708 -0.27144 -0.25399 -0.25242 -0.24881 -0.24762 -0.23337 -0.22108 -0.21658 -0.13443 -0.09575 -0.07283 -0.06491 -0.06329 -0.04961 -0.03883 -0.03235 -0.02747 -0.01174 -0.00824 0.01080 0.04683 0.07489 0.07756 0.09397 0.09563 0.09692 0.10274 0.11875 0.12537 0.12722 0.13547 0.13736 0.14744 0.15473 0.15710 0.15852 0.16319 0.17007 0.17573 0.18529 0.18583 0.20253 0.21133 0.22562 0.22706 0.22985 0.23585 0.23946 0.24354 0.24807 0.25200 0.26021 0.26326 0.26710 0.27462 0.28198 0.28672 0.29743 0.29754 0.30305 0.30513 0.31114 0.31685 0.32417 0.32799 0.33395 0.34315 0.34441 0.34999 0.35318 0.36303 0.36551 0.37059 0.37356 0.37691 0.37829 0.38599 0.39174 0.39448 0.40139 0.41261 0.42925 0.43562 0.44294 0.44841 0.46289 0.46728 0.48298 0.48855 0.49142 0.49310 0.50597 0.51470 0.51897 0.53628 0.54531 0.55514 0.55971 0.56497 0.57833 0.58341 0.59237 0.59729 0.60944 0.61169 0.63210 0.63561 0.64309 0.65095 0.65296 0.66549 0.66970 0.67956 0.68251 0.68752 0.69399 0.70234 0.71975 0.73763 0.74604 0.75915 0.77054 0.78936 0.79346 0.79830 0.80374 0.81080 0.81365 0.83007 0.85555 0.86028 0.88063 0.89398 0.89965 0.91062 0.93120 0.95154 0.95779 0.97385 0.98305 0.99751 1.02572 1.03328 1.03491 1.04987 1.05368 1.06542 1.07273 1.08736 1.10323 1.12293 1.12988 1.14416 1.16647 1.17775 1.19038 1.19824 1.21502 1.22333 1.25398 1.26249 1.30369 1.35359 1.43046 1.45900 1.47113 1.60745 1.66348 1.68406 5.84586 5.85963 5.86118 5.86297 5.87758 5.89055 5.89362 5.89506 5.89806 5.90850 5.93924 5.99544 8.78313 8.81288 8.88189 8.94393 22.19968 22.34475 22.39833 22.40183 22.50320 22.52810 22.55964 22.58304 22.58590 22.59788 22.61579 22.66345 22.69289 22.70020 22.71097 22.77179 22.79555 31.48593 31.49165 41.45665 41.48912 41.54121 217.68645 217.71817 217.79700 217.86375 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl Cl O O O N N 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 0.052724 0.021096 0.058486 -0.041949 -0.274683 -0.213079 -0.170310 0.102239 -0.483444 0.424608 0.350014 0.280028 0.235837 -0.298627 -0.728868 -0.392847 0.882264 -0.381004 -0.331190 -0.408633 -0.235755 -0.118533 0.222637 -0.768283 0.289702 -0.752802 0.283597 0.312247 0.262705 0.314452 0.218648 0.262697 0.258351 0.256935 0.256452 0.254289 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 26 Cl Cl Cl Cl O O O N N C C C C C C C C C C C C C C C C C 0.052724 0.021096 0.058486 -0.041949 -0.274683 -0.213079 -0.170310 0.102239 -0.168993 0.424608 0.350014 0.280028 0.235837 -0.298627 -0.728868 -0.392847 0.882264 -0.097407 -0.018944 -0.408633 0.026950 -0.118533 0.222637 -0.028586 0.289702 0.014874 0.00000 6.17124009e-01 2.19293873e-01 -8.94979953e-01 4.33209113e+02 -6.49522873e+00 3.28634074e+02 5.56570446e+00 -4.87642294e+00 1.11797942e+02 -5.3883 -3.1480 0.0022 0.0027 0.0028 4.4878 22.7359 31.3539 34.8035 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 22.7188 31.3471 34.8006 54.5000 57.5607 61.5103 64.0839 72.2672 73.1270 78.7137 85.2144 110.0865 136.4099 148.8762 173.2876 188.3036 192.4640 203.2490 219.9719 235.3182 260.0424 263.4709 285.3190 293.0682 317.5226 322.4263 360.1754 381.1272 396.8415 400.5886 435.1981 438.2273 485.8016 487.2405 534.2864 544.1645 548.2376 572.3832 578.8692 598.6966 607.7086 637.9114 641.4201 671.7390 694.2540 704.9412 718.6488 773.4967 774.9490 788.9934 809.9788 833.7488 835.9427 864.9776 906.4968 911.9244 937.1752 966.2905 966.3222 988.4646 1036.6993 1039.7523 1045.7611 1072.5520 1089.0773 1108.6096 1139.1738 1168.0082 1211.6009 1219.4515 1247.2055 1279.7226 1336.6012 1354.6360 1382.7547 1384.7423 1400.4265 1414.9433 1425.4801 1440.3277 1449.1993 1453.3085 1455.3043 1466.1647 1472.4467 1543.5491 1554.8703 1579.5370 1593.6578 1602.0370 1648.6147 1722.3495 2995.0535 3007.7984 3084.3424 3096.6789 3124.1860 3143.6602 3168.4302 3197.7217 3218.1663 3520.3046 11.0136 9.1798 3.6829 6.2460 7.0585 1.2388 1.1916 8.3295 4.0198 4.2805 5.2087 14.5756 11.6929 6.2673 9.0315 19.1840 8.7946 10.4110 16.8313 7.9078 8.5170 9.7292 8.0437 6.0871 19.3180 6.8625 10.0775 5.5272 6.0038 4.9537 5.6050 6.1745 4.8027 4.7799 3.6237 1.5681 3.1372 3.3405 7.3776 8.3053 6.7676 6.5214 6.4604 7.9693 7.9663 9.8571 8.5068 4.9058 6.9206 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