Gaussian 09 GINC-KIMIK2020 CBGUSER 000251799 EM64L-G09RevD.01 8-Feb-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 334.28389999999973 0 1 AuxInfo=1/0/N:20,25,23,24,21,22,16,17,14,15,11,12,9,10,13,19,8,7,6,18,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:42SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;;s6;s6;s7;s7;;s8s11;s8s12;s9s13;s10s13;s4s8;s18;s13;s19;s19;s21;s22;s23s24;s5;s9;s10;s11;s12;s14;s15;s16;s17;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29706.inp" -scrdir="/scratch/" chk=000251799.chk nprocshared=4 mem=7GB #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 000251799 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 2 3 5 6 18 7 26 9 10 11 12 14 15 18 16 27 17 28 14 29 15 30 16 17 20 31 32 33 34 19 21 22 35 36 37 23 38 24 39 25 40 25 41 42 1.4467 1.4422 1.7394 1.7159 1.2155 1.4088 1.0311 1.4013 1.4004 1.4174 1.4119 1.4088 1.4041 1.483 1.3933 1.0969 1.3939 1.0961 1.3881 1.0867 1.3909 1.0942 1.4069 1.4065 1.4906 1.0958 1.0937 1.0889 1.0889 1.5023 1.4009 1.4005 1.0995 1.1022 1.0995 1.3975 1.0896 1.3982 1.0909 1.3994 1.0884 1.3985 1.0889 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 5 1 1 7 1 1 9 5 5 11 14 14 15 6 6 16 6 6 17 7 7 14 7 7 15 16 16 17 8 8 11 8 8 12 9 9 13 10 10 13 4 4 8 18 18 21 13 13 13 35 35 36 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 1 1 1 1 1 5 5 5 6 6 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 5 6 5 6 6 7 26 26 9 10 10 11 12 12 15 18 18 16 27 27 17 28 28 14 29 29 15 30 30 17 20 20 11 31 31 12 32 32 13 33 33 13 34 34 8 19 19 21 22 22 35 36 37 36 37 37 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42 121.4381 101.9425 110.0129 108.5863 109.808 103.2682 126.9775 117.5253 115.3687 119.7991 120.5392 119.6578 118.4614 121.7419 119.7906 119.07 118.2759 122.6232 120.3379 119.9733 119.6864 120.3186 120.1274 119.5526 119.6133 120.4701 119.9166 119.6264 120.9887 119.2708 119.4627 120.2565 120.2778 120.8787 118.8046 120.3167 120.9777 119.8802 119.1372 120.0983 119.8876 120.0139 120.1222 119.8601 120.0176 121.8498 120.5618 117.5883 120.4205 119.264 120.286 112.64 110.6806 112.6529 106.8437 106.8133 106.8474 119.7461 120.0377 120.2147 119.7472 119.8933 120.3578 120.0581 119.9527 119.989 120.05 119.8739 120.0748 120.1059 119.9438 119.9498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2 2 3 3 6 6 2 2 3 3 5 5 1 1 26 26 1 1 10 10 1 1 9 9 5 5 12 12 5 5 11 11 15 15 18 18 14 14 18 18 14 14 15 15 6 6 27 27 6 6 28 28 7 7 29 29 7 7 30 30 17 17 20 20 16 16 20 20 16 16 16 17 17 17 4 4 8 8 18 18 22 22 18 18 21 21 19 19 38 38 19 19 39 39 21 21 40 40 22 22 41 41 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 26 7 26 7 26 9 10 9 10 9 10 11 12 11 12 16 27 16 27 17 28 17 28 14 29 14 29 15 30 15 30 11 31 11 31 12 32 12 32 4 19 4 19 13 33 13 33 13 34 13 34 8 31 8 31 8 32 8 32 9 33 9 33 10 34 10 34 35 36 37 35 36 37 21 22 21 22 23 38 23 38 24 39 24 39 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 42 -166.3367 9.3302 -37.0223 138.6446 79.5043 -104.8288 -16.1178 163.1591 -152.2707 27.0063 92.0713 -88.6518 -169.2847 9.8106 14.9678 -165.9369 179.8402 0.4086 0.5568 -178.8748 -179.8514 -0.2714 -0.5734 179.0066 177.7069 -2.3984 -1.4066 178.4882 -177.477 6.436 1.6065 -174.4804 1.9431 -178.0912 179.9761 -0.0581 -1.7406 177.4483 -179.6838 -0.495 -13.5612 166.3278 164.3976 -15.7134 -0.2265 179.9418 179.2067 -0.625 0.26 -179.8681 -179.3224 0.5495 -0.3789 179.6558 179.7257 -0.2395 -0.0229 -179.2177 176.1317 -3.0631 -0.0892 179.7423 179.2885 -0.88 0.0726 -179.7991 -179.305 0.8233 29.9876 -89.5515 150.896 -150.6399 89.8211 -29.7314 121.1778 -56.852 -58.7126 123.2576 -178.4771 1.0763 -0.4675 179.0859 178.975 -0.5606 0.9426 -178.5931 -0.2264 179.6329 -179.779 0.0803 -0.7241 179.6914 178.8094 -0.7751 0.4434 -179.8025 -179.4159 0.3382 0.0342 -179.7199 179.6178 -0.1363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 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 42 42 42 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= 17766 NPrTT= 90675 LenC2= 14494 LenP2D= 44457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.15D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00189 0.00434 0.00558 0.00676 0.01555 0.01645 0.01689 0.01794 0.01873 0.01890 0.01941 0.01980 0.02034 0.02050 0.02072 0.02082 0.02096 0.02097 0.02101 0.02103 0.02108 0.02111 0.02114 0.02118 0.02130 0.02133 0.02152 0.02185 0.02193 0.02296 0.02443 0.02709 0.03357 0.04692 0.07158 0.07309 0.07530 0.09494 0.11243 0.12307 0.12763 0.15525 0.15643 0.15830 0.15871 0.15958 0.15986 0.15998 0.15999 0.16003 0.16004 0.16012 0.16022 0.16034 0.16044 0.16368 0.16472 0.16788 0.18844 0.20561 0.21795 0.21998 0.22025 0.22103 0.22404 0.22985 0.23156 0.23364 0.23694 0.24330 0.24932 0.24987 0.25086 0.25239 0.26582 0.27733 0.32363 0.33448 0.33567 0.33735 0.33742 0.33865 0.34041 0.34157 0.34160 0.34462 0.34528 0.34752 0.34891 0.34925 0.34942 0.34960 0.35009 0.35104 0.35423 0.37905 0.40565 0.41256 0.41623 0.41862 0.41940 0.42270 0.42952 0.43586 0.44574 0.44979 0.45111 0.45231 0.45809 0.45872 0.45942 0.46088 0.46446 0.47174 0.47986 0.49888 0.60418 0.91671 1.00745 RFO step: Lambda=-6.10079059D-08. 1 2 3 0.00188959 0.00000137 0.00000000 0.00000091 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.08024 3.07744 3.75240 3.54754 2.40608 2.67615 1.96433 2.65401 2.65144 2.69651 2.69095 2.68786 2.69111 2.83679 2.66559 2.06795 2.67085 2.06938 2.65047 2.07290 2.65412 2.06920 2.68734 2.68206 2.86726 2.06870 2.06823 2.07132 2.07058 2.84272 2.68615 2.68568 2.08776 2.09152 2.08418 2.66909 2.06951 2.66198 2.06925 2.67233 2.07035 2.67669 2.07004 2.07081 2.13859 1.77633 1.90579 1.94718 1.87362 1.79182 2.04294 1.73902 1.98060 2.06668 2.05822 2.15778 2.11959 2.08370 2.07895 2.07225 2.06014 2.14860 2.05205 2.10735 2.12360 2.05219 2.10083 2.12978 2.09873 2.08625 2.09820 2.09889 2.08111 2.10298 2.07228 2.10069 2.11021 2.10907 2.06325 2.11052 2.10789 2.09095 2.08416 2.11635 2.08131 2.08552 2.11562 2.08077 2.08678 2.08811 2.08747 2.10760 2.14317 2.05795 2.07987 1.94422 1.93513 1.94934 1.86857 1.88541 1.87776 2.09866 2.09388 2.08995 2.10330 2.06475 2.11511 2.09725 2.09104 2.09487 2.09479 2.09386 2.09452 2.09218 2.09507 2.09589 -2.56496 -0.42313 -0.25580 1.88603 1.74565 -2.39570 -0.53295 2.57545 -2.88665 0.22175 1.34223 -1.83255 1.98785 -1.20087 -0.02389 3.07056 3.11746 -0.00395 0.01109 -3.11032 -3.11725 -0.00474 -0.01072 3.10179 3.06038 -0.07860 -0.03420 3.11000 -3.07364 0.04684 0.02192 -3.14078 0.01121 -3.10225 3.08381 -0.02965 -0.02360 3.09734 -3.09249 0.02845 -0.40883 2.73584 2.66053 -0.47798 0.00051 -3.13716 3.12173 -0.01595 -0.00128 3.13329 -3.11327 0.02130 0.01768 3.13037 -3.12654 -0.01385 0.00698 -3.11404 -3.11324 0.04893 -0.01167 3.12599 3.12704 -0.01848 0.01206 -3.12248 -3.12664 0.02200 0.81393 -1.26514 2.92399 -2.33060 1.87352 -0.22054 2.58501 -0.48482 -0.55966 2.65369 -3.07801 0.02309 -0.00903 3.09206 3.09716 -0.03675 0.02464 -3.10926 -0.01182 3.12265 -3.11300 0.02147 -0.01933 3.12835 3.11434 -0.02115 0.01730 -3.13431 -3.11716 0.01442 -0.00176 -3.13333 3.13374 0.00217 0.00001 0.00008 -0.00006 0.00007 -0.00006 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 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 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 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-0.00005 -0.00011 0.00001 0.00001 0.00005 0.00005 0.00026 0.00008 0.00017 0.00000 0.00009 0.00010 0.00004 0.00005 -0.00008 -0.00002 -0.00003 0.00003 -0.00002 -0.00003 -0.00007 -0.00007 0.00192 0.00193 0.00184 0.00197 0.00198 0.00189 -0.00001 0.00001 0.00000 0.00002 -0.00005 -0.00001 -0.00007 -0.00003 -0.00001 0.00003 0.00001 0.00004 0.00012 0.00002 0.00008 -0.00002 0.00001 0.00004 -0.00003 0.00001 -0.00011 -0.00007 0.00000 0.00004 0.00004 0.00000 0.00001 -0.00003 -0.00029 0.00007 -0.00096 0.00063 0.00004 0.00013 -0.00004 -0.00005 -0.00006 -0.00007 -0.00003 -0.00005 0.00002 0.00001 0.00002 -0.00001 0.00006 0.00000 0.00004 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00016 0.00004 -0.00009 -0.00008 0.00001 -0.00004 0.00042 -0.00004 0.00003 -0.00016 0.00013 0.00003 -0.00004 0.00002 0.00000 0.00005 -0.00004 -0.00007 0.00007 0.00000 -0.00006 0.00004 0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00003 -0.00001 0.00003 -0.00008 0.00004 -0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00005 -0.00006 0.00006 0.00000 -0.00008 0.00010 0.00001 -0.00002 -0.00008 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00004 -0.00099 -0.00076 -0.00095 -0.00072 -0.00108 -0.00085 -0.00050 -0.00067 -0.00044 -0.00061 -0.00031 -0.00047 -0.00075 -0.00068 -0.00126 -0.00119 -0.00026 -0.00033 -0.00008 -0.00015 0.00024 0.00037 0.00006 0.00019 0.00009 0.00005 0.00002 -0.00001 -0.00014 -0.00023 -0.00007 -0.00017 -0.00010 -0.00005 -0.00006 -0.00001 0.00005 0.00016 0.00000 0.00012 -0.00028 -0.00031 -0.00024 -0.00027 0.00000 -0.00003 0.00007 0.00004 0.00004 0.00006 -0.00009 -0.00007 0.00007 0.00002 0.00010 0.00005 0.00004 -0.00008 0.00013 0.00002 0.00010 0.00013 0.00023 0.00026 -0.00012 -0.00014 -0.00025 -0.00027 0.00346 0.00347 0.00332 0.00360 0.00361 0.00345 0.00041 0.00040 0.00045 0.00043 -0.00007 -0.00002 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00009 0.00003 0.00005 -0.00001 0.00003 0.00002 0.00002 0.00001 -0.00007 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 3.07995 3.07751 3.75143 3.54817 2.40612 2.67628 1.96430 2.65397 2.65138 2.69645 2.69091 2.68781 2.69113 2.83680 2.66561 2.06794 2.67091 2.06937 2.65051 2.07290 2.65412 2.06921 2.68735 2.68203 2.86728 2.06870 2.06823 2.07131 2.07057 2.84266 2.68618 2.68566 2.08779 2.09150 2.08417 2.66909 2.06950 2.66198 2.06924 2.67232 2.07035 2.67670 2.07003 2.07081 2.13857 1.77649 1.90583 1.94709 1.87354 1.79182 2.04291 1.73944 1.98056 2.06670 2.05806 2.15790 2.11962 2.08365 2.07897 2.07225 2.06019 2.14855 2.05198 2.10742 2.12360 2.05213 2.10087 2.12981 2.09874 2.08629 2.09815 2.09888 2.08114 2.10297 2.07231 2.10061 2.11026 2.10906 2.06329 2.11049 2.10790 2.09094 2.08417 2.11634 2.08132 2.08552 2.11560 2.08077 2.08680 2.08807 2.08745 2.10765 2.14311 2.05801 2.07987 1.94415 1.93524 1.94935 1.86855 1.88533 1.87782 2.09866 2.09387 2.08995 2.10330 2.06475 2.11511 2.09725 2.09103 2.09489 2.09479 2.09388 2.09450 2.09218 2.09510 2.09586 -2.56595 -0.42389 -0.25675 1.88532 1.74457 -2.39655 -0.53346 2.57478 -2.88709 0.22115 1.34192 -1.83303 1.98711 -1.20155 -0.02515 3.06938 3.11720 -0.00428 0.01101 -3.11047 -3.11701 -0.00437 -0.01066 3.10198 3.06046 -0.07855 -0.03418 3.10999 -3.07378 0.04661 0.02185 -3.14095 0.01111 -3.10229 3.08375 -0.02965 -0.02355 3.09750 -3.09249 0.02857 -0.40911 2.73553 2.66029 -0.47825 0.00051 -3.13719 3.12179 -0.01591 -0.00124 3.13335 -3.11336 0.02123 0.01775 3.13039 -3.12644 -0.01380 0.00702 -3.11412 -3.11310 0.04895 -0.01157 3.12612 3.12728 -0.01822 0.01194 -3.12262 -3.12689 0.02173 0.81739 -1.26166 2.92731 -2.32700 1.87713 -0.21709 2.58543 -0.48442 -0.55922 2.65412 -3.07807 0.02306 -0.00908 3.09205 3.09716 -0.03674 0.02463 -3.10926 -0.01173 3.12268 -3.11295 0.02146 -0.01930 3.12837 3.11437 -0.02115 0.01723 -3.13436 -3.11717 0.01443 -0.00175 -3.13334 3.13376 0.00217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000012 0.008773 0.001889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.624126e-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 R39 R40 R41 R42 R43 R44 1 1 1 1 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 2 3 5 6 18 7 26 9 10 11 12 14 15 18 16 27 17 28 14 29 15 30 16 17 20 31 32 33 34 19 21 22 35 36 37 23 38 24 39 25 40 25 41 42 1.63 1.6285 1.9857 1.8773 1.2732 1.4162 1.0395 1.4044 1.4031 1.4269 1.424 1.4224 1.4241 1.5012 1.4106 1.0943 1.4134 1.0951 1.4026 1.0969 1.4045 1.095 1.4221 1.4193 1.5173 1.0947 1.0945 1.0961 1.0957 1.5043 1.4215 1.4212 1.1048 1.1068 1.1029 1.4124 1.0951 1.4087 1.095 1.4141 1.0956 1.4164 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 5 1 1 7 1 1 9 5 5 11 14 14 15 6 6 16 6 6 17 7 7 14 7 7 15 16 16 17 8 8 11 8 8 12 9 9 13 10 10 13 4 4 8 18 18 21 13 13 13 35 35 36 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 1 1 1 1 1 5 5 5 6 6 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 5 6 5 6 6 7 26 26 9 10 10 11 12 12 15 18 18 16 27 27 17 28 28 14 29 29 15 30 30 17 20 20 11 31 31 12 32 32 13 33 33 13 34 34 8 19 19 21 22 22 35 36 37 36 37 37 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42 122.5322 101.7762 109.1939 111.5654 107.3507 102.6636 117.0521 99.6383 113.4799 118.4119 117.9271 123.6316 121.4437 119.387 119.1152 118.7312 118.0373 123.1055 117.5738 120.7425 121.6733 117.5819 120.3686 122.0277 120.2486 119.5334 120.2178 120.2578 119.239 120.492 118.7328 120.3606 120.9063 120.8409 118.2155 120.9236 120.7733 119.8029 119.4133 121.2577 119.2503 119.4916 121.2159 119.2191 119.5638 119.64 119.603 120.7567 122.7948 117.9118 119.1679 111.3957 110.875 111.6889 107.0611 108.026 107.5875 120.2442 119.9703 119.745 120.5102 118.3017 121.1866 120.1638 119.808 120.027 120.0226 119.9696 120.0069 119.8731 120.0385 120.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2 2 3 3 6 6 2 2 3 3 5 5 1 1 26 26 1 1 10 10 1 1 9 9 5 5 12 12 5 5 11 11 15 15 18 18 14 14 18 18 14 14 15 15 6 6 27 27 6 6 28 28 7 7 29 29 7 7 30 30 17 17 20 20 16 16 20 20 16 16 16 17 17 17 4 4 8 8 18 18 22 22 18 18 21 21 19 19 38 38 19 19 39 39 21 21 40 40 22 22 41 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 26 7 26 7 26 9 10 9 10 9 10 11 12 11 12 16 27 16 27 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28389999999973 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0.000000 5.464499 6.985876 5.132424 4.001482 4.613052 5.562513 3.440836 2.185206 6.548141 5.149951 3.920339 2.163398 6.786951 3.443276 1.094461 7.090809 5.843106 2.805056 2.804326 7.791056 2.677705 3.915388 3.719924 4.680492 4.601495 5.470857 7.111311 4.678659 5.016936 2.498055 4.337253 0.000000 4.997625 5.164300 6.203569 11.339968 5.574494 3.403825 6.600289 8.953517 2.168427 3.931766 7.949214 6.519281 2.181385 9.006420 7.781646 1.096093 3.438621 10.325412 10.670448 2.751672 10.075728 11.889632 10.789000 12.488788 11.979210 6.071347 2.520916 5.026074 8.274992 5.633565 10.029202 7.990720 0.000000 4.991410 6.163795 5.027298 9.636237 5.924644 3.404182 6.191725 7.553697 3.932244 2.170265 7.547991 5.389436 2.179335 8.132674 6.186846 3.439176 1.095704 8.600248 8.673303 2.761456 8.285064 9.542034 8.811687 9.987672 9.646326 6.836215 5.026090 2.529201 8.270846 4.361464 9.203513 5.931155 4.345914 0.000000 6.676093 7.151025 7.424535 12.541967 7.528848 4.832940 8.296523 10.237814 4.156688 4.563759 9.717646 7.837863 2.178481 10.585071 8.898761 2.791999 3.359400 11.452240 11.550257 1.104795 10.906178 12.594836 11.377694 12.991994 12.417559 8.211174 4.899459 5.501693 10.225675 6.787925 11.663679 8.805372 2.655652 3.642368 0.000000 6.664647 7.404341 7.419368 11.594309 7.098991 4.814495 7.661941 9.303895 4.259777 4.441331 9.074590 7.015324 2.173459 9.794869 7.935829 2.954767 3.205675 10.429579 10.367240 1.106787 9.579642 11.414741 9.935713 11.702872 11.006947 7.890063 5.066472 5.338661 9.702367 5.946143 10.882334 7.733884 2.967744 3.402442 1.778497 0.000000 6.682720 7.520824 7.102628 11.728849 7.511290 4.838014 8.002262 9.541664 4.642562 4.080538 9.419137 7.277921 2.180696 10.095726 8.142560 3.464186 2.672219 10.614168 10.565241 1.102903 9.942362 11.482971 10.300804 11.780388 11.219958 8.346011 5.613662 4.789874 10.080793 6.189218 11.187604 7.863304 3.808795 2.425218 1.786359 1.782991 0.000000 7.231644 8.569895 7.218828 3.975062 5.848090 7.334073 4.668316 2.837612 8.035859 7.142045 4.752082 3.758048 8.355489 3.967955 2.713914 8.511758 7.685816 2.801281 2.185207 9.211148 1.095137 3.445824 2.174656 3.924149 3.439835 6.534135 8.434512 6.884465 5.734455 4.217309 4.541028 2.433909 9.228798 7.836954 10.223266 8.890736 9.394942 0.000000 9.192074 10.575264 8.427695 2.551069 8.273088 9.767478 6.867092 4.083119 10.874588 9.335682 6.390844 6.157533 11.196005 5.083685 4.782876 11.534427 10.117020 2.669957 2.166673 12.165331 3.434457 1.094998 3.920182 2.186507 3.447361 8.818031 11.341873 8.606166 7.219852 6.856718 5.015850 4.490934 12.458238 10.033398 13.201879 12.119363 12.094685 4.338591 0.000000 9.334823 10.751494 9.270312 5.763785 8.114559 9.094929 7.025383 5.187036 9.718722 8.656086 7.236464 5.925403 9.490955 6.419182 4.907171 9.895795 8.868689 4.740288 3.448305 10.018646 2.175701 3.921035 1.095582 3.443149 2.179598 8.883121 10.251766 8.422095 8.232707 6.087655 6.909781 4.200698 10.548790 8.778590 11.080994 9.543048 10.038830 2.500459 5.015429 0.000000 10.930167 12.417853 10.242642 4.911556 10.016062 11.152082 8.656203 5.974588 12.174123 10.535807 8.420938 7.682215 12.062568 7.181285 6.299620 12.590463 11.035977 4.680121 3.448445 12.780317 3.924850 2.173915 3.442583 1.095417 2.181324 10.690136 12.757484 9.874479 9.347623 8.145206 7.252946 5.648831 13.466294 10.774388 13.870026 12.599221 12.590564 5.019535 2.522991 4.348655 0.000000 10.986601 12.489022 10.597737 6.121750 9.946289 10.859712 8.715243 6.385660 11.670055 10.238017 8.752518 7.586386 11.303379 7.694357 6.343933 11.867567 10.481621 5.436841 3.934820 11.807485 3.442341 3.439698 2.179923 2.182510 1.095824 10.712239 12.282154 9.792065 9.753286 7.829503 7.990930 5.533202 12.618794 10.208906 12.903662 11.433243 11.648116 4.343599 4.355813 2.510962 2.513603 0.000000 0.3214963 0.0902034 0.0749215 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= 275 275 275 275 275 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 90675 LenC2= 14029 LenP2D= 42678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.21D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 276 276 276 276 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1448.41938511062 -1447.77337186653 0.646013244088 -1447.91202109650 -0.138649229972 -1448.81724619582 -0.905225099317 -1449.06455972661 -0.247313530794 -1449.10810528901 -0.043545562402 -1449.12559292243 -0.017487633421 -1449.12850973235 -0.002916809914 -1449.12873371055 -0.000223978201 -1449.12878454955 -0.000050839004 -1449.12879206068 -0.000007511131 -1449.12879343356 -0.000001372881 -1449.12861533914 0.000178094422 -1449.12861575016 -0.000000411013 -1449.12861564702 0.000000103135 -1449.12861595596 -0.000000308944 -1449.12861597978 -0.000000023820 -1449.12861598150 -0.000000001716 -1449.12861598155 -0.000000000054 -1449.12861598164 -0.000000000087 -1449.12861598161 0.000000000026 -1449.12861598 21 1.445145534040e+03 -7.752055496348e+03 2.678556450506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.58217743e-01 -2.46593064e+00 -4.48007121e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042918097 -0.039620167 -0.099359099 0.162485643 0.081898508 -0.019440508 -0.095217731 0.013231688 0.160912702 -0.034381079 0.039713046 -0.060511899 -0.027027201 0.021759580 -0.034238958 0.006016568 -0.064075748 -0.015275952 0.011402630 -0.002838278 0.002924338 -0.005496847 -0.001151662 -0.003576125 0.012174930 0.014851242 -0.006140722 -0.015161377 0.007442373 0.009687934 0.002613745 0.001105951 0.000606354 0.001979269 -0.002309994 0.010404972 0.000624340 -0.005634443 -0.000328138 -0.002445929 0.004741407 -0.009352783 -0.005637890 -0.005447842 0.005936011 0.000097838 -0.001105064 0.000010978 0.000284843 -0.001426181 -0.000424696 0.026599575 -0.033131041 0.051692370 0.005985089 0.006591713 -0.004662071 0.001544331 -0.014091740 -0.003502044 0.006368273 -0.004738760 -0.000984273 -0.005360627 0.007444355 -0.000984620 0.001496977 -0.009987314 0.000377811 -0.007703475 0.005576276 0.004010000 -0.006046700 -0.006829976 0.006835221 0.005066275 -0.005975866 0.008545008 -0.000962016 0.000824464 0.001424479 0.001458256 0.000381812 0.000410341 0.005137091 0.001573780 -0.004436867 0.000201046 0.001392859 -0.002137057 -0.001068764 -0.000551429 0.000681387 -0.000509858 0.000114502 0.000357146 0.003366725 -0.001433318 -0.001796242 -0.002515909 -0.002766157 0.001391671 0.003254047 0.000634924 -0.000953898 -0.001538653 -0.001039659 -0.003281747 -0.002541759 -0.000753269 0.002248033 0.003579487 -0.001454935 -0.001797700 0.000025092 0.002893753 -0.000953737 0.000789015 -0.005018840 0.000414278 -0.003437548 0.001810184 0.002436310 -0.002579625 -0.002600735 0.002831792 0.162485643 0.028462208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1449.20920584863 -1449.20922466055 -0.000018811925 -1449.20921288410 0.000011776449 -1449.20922500113 -0.000012117029 -1449.20922557450 -0.000000573371 -1449.20922558262 -0.000000008117 -1449.20922559175 -0.000000009129 -1449.20922559250 -0.000000000753 -1449.20922559257 -0.000000000070 -1449.20922559254 0.000000000029 -1449.20922559 10 1.442904163859e+03 -7.577931934803e+03 2.593467297219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 -88.300677 -18.779260 -18.776463 -18.753101 -14.045326 -9.990975 -9.969797 -9.968488 -9.950233 -9.945094 -9.944567 -9.936891 -9.936629 -9.929997 -9.927904 -9.927229 -9.926815 -9.925247 -9.923190 -9.922880 -9.922773 -9.920615 -9.918741 -9.917066 -9.915173 -7.892319 -5.912423 -5.910311 -5.909264 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57.402852 57.401795 57.383698 57.396230 57.391032 57.395350 57.392848 57.398256 57.383393 57.380387 57.382942 80.068576 105.855790 105.853400 105.844318 495.404854 1.442904163859D+03 PT19397.900S Thu Feb 8 17:01:59 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.167834 -0.561488 -0.529149 -0.179407 -0.800359 -0.109330 0.566372 0.314048 -0.241883 -0.170687 -0.440005 -0.382319 0.484223 -0.362675 -0.367725 -0.373562 -0.394982 -0.031951 0.309400 -0.814205 -0.388484 -0.388343 -0.232909 -0.228169 -0.237396 0.357657 0.279588 0.255292 0.232643 0.293583 0.274965 0.263506 0.251767 0.251472 0.234330 0.246559 0.234286 0.258164 0.258818 0.232368 0.234468 0.233684 0.00000 -9.99098 -9.96980 -9.96849 -9.95023 -9.94509 -9.94457 -9.93689 -9.93663 -9.93000 -9.92790 -9.92723 -9.92682 -9.92525 -9.92319 -9.92288 -9.92277 -9.92061 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5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74109 1.22729 0.97880 1.00410 1.15049 0.60297 1.79658 1.79756 1.79584 0.20921 0.20923 0.20913 0.69287 0.70528 0.68559 0.40483 0.49700 0.37558 1.13288 0.85888 0.98137 1.01547 0.93705 1.17952 1.13869 0.34622 0.47211 0.46652 1.13288 0.85887 0.98349 1.01516 1.14088 1.22037 0.89153 0.45767 0.48658 0.31893 1.13255 0.85914 0.97558 0.87673 1.29931 1.08609 0.97354 0.41920 0.24493 0.35823 1.15978 0.83038 0.86085 0.91051 0.90605 1.12445 0.88571 0.15022 0.41281 0.32123 1.17445 0.81391 0.75116 0.58221 0.88146 0.77165 0.92131 0.17592 -0.05526 0.03395 1.17442 0.81403 0.76797 0.34883 0.82115 0.92158 0.81895 -0.07194 -0.13893 0.14297 1.17436 0.81388 0.75293 0.46618 0.89563 0.90250 0.80508 -0.08342 -0.18288 0.14602 1.17439 0.81404 0.75667 0.53684 0.80855 0.92272 0.88098 0.15973 0.02364 0.15633 1.17439 0.81403 0.75567 0.54188 0.81501 0.92008 0.87882 0.20735 -0.00426 0.14217 1.17438 0.81403 0.75054 0.56357 0.92293 0.88926 0.80326 0.11204 0.10468 0.24563 1.17437 0.81401 0.75313 0.54436 0.91250 0.90384 0.80087 0.08851 0.14123 0.20152 1.17447 0.81404 0.76339 0.38757 0.79377 0.90565 0.85856 0.06245 -0.11545 -0.09551 1.17440 0.81399 0.75616 0.56006 0.91465 0.92194 0.76799 0.07105 0.16823 0.19440 1.17440 0.81394 0.75372 0.57029 0.91947 0.90382 0.78479 0.06259 0.15015 0.22855 1.17440 0.81406 0.75338 0.55507 0.82519 0.90732 0.87715 0.21881 0.06025 0.15238 1.17440 0.81405 0.75353 0.55535 0.81566 0.90785 0.88454 0.19792 0.10677 0.18392 1.17459 0.81370 0.78667 0.40498 0.91086 0.87105 0.69578 0.05901 0.06600 0.20606 1.17437 0.81388 0.75354 0.45596 0.87392 0.88620 0.84242 -0.00974 -0.10144 0.01764 1.17418 0.81433 0.72338 0.73439 0.93195 0.86747 0.93626 0.23192 0.13767 0.24613 1.17440 0.81397 0.75411 0.56387 0.88776 0.87826 0.83991 0.18599 0.06765 0.20802 1.17441 0.81400 0.75576 0.56136 0.85412 0.92039 0.82774 0.08909 0.16256 0.19980 1.17441 0.81414 0.75501 0.52474 0.86561 0.90361 0.83686 0.03754 0.16193 0.16227 1.17441 0.81414 0.75500 0.53365 0.88395 0.88554 0.83632 0.16522 0.00231 0.18033 1.17444 0.81414 0.75833 0.53618 0.87565 0.89985 0.81821 0.13316 0.10775 0.11195 0.49130 0.20524 0.50776 0.21214 0.50582 0.19807 0.51319 0.25250 0.51345 0.23591 0.50982 0.21357 0.51482 0.21590 0.51381 0.24091 0.51431 0.23839 0.50743 0.25615 0.50567 0.25289 0.51030 0.25911 0.51548 0.21831 0.51103 0.21691 0.51552 0.25305 0.51529 0.25120 0.51541 0.25129 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.916562 -0.528726 -0.506364 -0.225312 -0.561990 -0.050755 0.400970 0.309724 -0.233886 -0.245148 -0.380307 -0.334354 0.451066 -0.342874 -0.361715 -0.338004 -0.393996 0.011294 0.293252 -0.797676 -0.373932 -0.359227 -0.236121 -0.230863 -0.229661 0.303468 0.280097 0.296107 0.234308 0.250644 0.276609 0.269278 0.245285 0.247300 0.236422 0.241432 0.230588 0.266205 0.272055 0.231434 0.233509 0.233301 0.00000 -1.46414269e-01 -3.23573520e+00 -6.09332018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3721 -8.2244 -1.5488 8.3772 -153.8969 -143.2849 -150.8751 -8.4908 -9.8032 -8.3540 -4.5446 6.0674 -1.5228 -8.4908 -9.8032 -8.3540 -160.2695 -113.9759 34.3536 70.6291 -206.0030 27.0886 -12.5945 -6.9945 -12.0524 -16.4939 -13285.0657 -3894.4890 -827.5022 1066.2891 -417.8139 1055.4424 144.7224 48.8057 230.3616 -2876.8974 -2353.7633 -770.3934 194.1160 25.1715 352.0288 0 -1449.2092256 5.692E-9 2.338E-5 -3.3787898,4.5109465,-1.1321567,-6.3127334,-7.2884075,-6.2109865 C01 [X(C20H17N1O3S1)] -0.1464143 -3.2357352 -0.609332 @ -0.000029557 0.000063596 -0.000091370 0.000013002 -0.000006724 -0.000016145 -0.000043136 0.000015200 0.000067612 0.000009314 -0.000057466 -0.000013736 0.000030772 0.000026967 0.000020859 0.000026696 -0.000099451 -0.000006770 0.000038794 -0.000021151 0.000005302 -0.000018837 0.000012706 0.000006209 -0.000016990 0.000029827 0.000007591 0.000000748 0.000016048 -0.000002678 -0.000001639 -0.000005983 0.000000202 0.000005519 0.000018350 -0.000010171 -0.000005960 0.000004324 0.000007264 -0.000000419 -0.000007836 0.000001316 0.000019776 -0.000012786 -0.000014088 -0.000002493 -0.000026518 -0.000006819 0.000012436 -0.000005251 0.000013994 0.000011387 0.000070286 0.000008654 -0.000049182 0.000011109 0.000038628 -0.000015454 0.000017158 -0.000006651 -0.000010689 -0.000048250 -0.000013476 0.000068283 0.000027713 -0.000038727 0.000026609 0.000015668 -0.000007177 -0.000020470 -0.000032551 -0.000002765 -0.000013008 0.000024456 0.000022230 -0.000014336 -0.000023406 -0.000002012 -0.000001796 -0.000010744 -0.000004876 0.000000452 0.000001400 -0.000000442 -0.000001052 0.000002247 0.000000734 -0.000016323 -0.000007102 0.000004061 0.000006028 -0.000000267 -0.000010180 -0.000001977 0.000002814 0.000003776 -0.000004243 0.000000130 0.000001852 0.000000383 0.000001112 -0.000002190 0.000003531 -0.000004952 0.000017596 0.000011313 -0.000005959 -0.000000671 -0.000005891 -0.000006511 0.000001913 0.000002132 0.000012621 0.000005193 -0.000010971 -0.000001522 0.000004842 -0.000003090 0.000001295 0.000005640 0.000001626 0.000005591 0.000000339 -0.000001288 0.000003815 0.000005135 334.28389999999973 AuxInfo=1/0/N:20,25,23,24,21,22,16,17,14,15,11,12,9,10,13,19,8,7,6,18,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:42SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;;s6;s6;s7;s7;;s8s11;s8s12;s9s13;s10s13;s4s8;s18;s13;s19;s19;s21;s22;s23s24;s5;s9;s10;s11;s12;s14;s15;s16;s17;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000251799 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H17NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.28389999999973 0 1 AuxInfo=1/0/N:20,25,23,24,21,22,16,17,14,15,11,12,9,10,13,19,8,7,6,18,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:42SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;;s6;s6;s7;s7;;s8s11;s8s12;s9s13;s10s13;s4s8;s18;s13;s19;s19;s21;s22;s23s24;s5;s9;s10;s11;s12;s14;s15;s16;s17;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31397.inp" -scrdir="/scratch/" chk=000251799-Freq.chk nprocshared=4 mem=7GB #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 000251799 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000043 0.122994 0.026671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.361138e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2092.3512538756 292 680 292 92 92 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28389999999973 AuxInfo=1/0/N:20,25,23,24,21,22,16,17,14,15,11,12,9,10,13,19,8,7,6,18,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:42SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;;s6;s6;s7;s7;;s8s11;s8s12;s9s13;s10s13;s4s8;s18;s13;s19;s19;s21;s22;s23s24;s5;s9;s10;s11;s12;s14;s15;s16;s17;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629991 0.000000 1.628508 2.857254 0.000000 7.594987 8.768335 7.009191 0.000000 1.985682 2.814416 2.995354 6.456846 0.000000 1.877279 2.862353 2.828361 8.522361 3.016873 0.000000 2.916552 4.035715 3.257388 5.064411 1.416160 3.872823 0.000000 5.508099 6.772346 5.196242 2.401073 4.264874 6.258478 2.850672 0.000000 2.829415 3.180410 4.104415 9.567238 3.616661 1.404442 4.702771 7.230133 0.000000 2.821358 4.068715 3.051917 8.434270 3.918233 1.403084 4.372020 6.251480 2.474647 0.000000 3.967283 4.824357 4.078747 4.226188 2.479910 5.212164 1.426933 2.456772 6.027703 5.723725 0.000000 3.491220 4.913093 3.558112 4.824097 2.452011 3.868765 1.423987 2.459123 4.809105 3.929536 2.457889 0.000000 4.675748 5.428475 5.382896 10.418925 5.487104 2.798727 6.170008 8.117343 2.468550 2.468028 7.592993 5.702940 0.000000 5.146884 6.151830 4.973612 2.843919 3.754403 6.247963 2.453512 1.422356 7.150411 6.524133 1.402566 2.826843 8.442544 0.000000 4.787699 6.219501 4.549915 3.667214 3.737801 5.183415 2.452736 1.424072 6.163403 5.027192 2.826328 1.404499 6.800473 2.449172 0.000000 4.138072 4.555374 5.220030 10.459150 4.853635 2.407531 5.796766 8.095811 1.410571 2.835702 7.180133 5.639790 1.422078 8.197771 6.896101 0.000000 4.135116 5.209218 4.453113 9.449212 5.082090 2.408854 5.537594 7.248480 2.836594 1.413353 6.932589 4.923037 1.419285 7.666864 5.917760 2.444833 0.000000 6.945550 8.229358 6.471657 1.273245 5.764924 7.654974 4.349948 1.501164 8.660137 7.507646 3.807505 3.853000 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4.218994 5.770043 3.456267 1.095066 5.454490 3.675407 3.469745 6.113279 4.596600 3.930123 2.199620 6.935560 7.381137 4.752902 7.326995 8.307160 8.192269 9.065375 9.014187 4.910598 4.345600 0.000000 4.142282 4.636342 4.384204 4.887935 2.719583 5.612171 2.186897 3.450745 6.319048 6.313408 1.096932 3.451140 8.142642 2.172347 3.923123 7.572912 7.570879 4.677950 5.996596 9.571399 6.357706 7.177431 7.754651 8.436320 8.691343 2.384261 6.116935 6.104843 0.000000 3.305823 4.803596 3.510034 5.789151 2.668804 3.149391 2.179432 3.453206 4.063441 3.041636 3.447942 1.094973 4.667018 3.921703 2.175383 4.724839 3.894644 4.744285 5.164213 5.889187 4.888470 6.370946 5.903720 7.169428 6.967987 3.691419 4.619778 2.935248 4.352706 0.000000 6.032468 6.899295 5.801813 2.519014 4.652552 7.260775 3.452530 2.166521 8.149957 7.572167 2.177992 3.921102 9.520570 1.094708 3.432937 9.238939 8.742288 2.670179 4.112290 10.844678 4.827878 5.101757 6.213686 6.428596 6.904283 4.703008 8.171296 7.128508 2.517254 5.016049 0.000000 5.464499 6.985875 5.132424 4.001482 4.613051 5.562513 3.440836 2.185205 6.548140 5.149950 3.920338 2.163397 6.786951 3.443275 1.094461 7.090809 5.843105 2.805055 2.804326 7.791056 2.677705 3.915389 3.719924 4.680493 4.601495 5.470857 7.111310 4.678659 5.016936 2.498055 4.337253 0.000000 4.997625 5.164300 6.203569 11.339968 5.574494 3.403825 6.600289 8.953517 2.168427 3.931766 7.949214 6.519281 2.181385 9.006421 7.781646 1.096093 3.438621 10.325412 10.670448 2.751672 10.075729 11.889633 10.789001 12.488788 11.979210 6.071346 2.520916 5.026074 8.274992 5.633565 10.029202 7.990720 0.000000 4.991411 6.163795 5.027298 9.636237 5.924644 3.404182 6.191725 7.553697 3.932244 2.170266 7.547991 5.389437 2.179335 8.132674 6.186847 3.439176 1.095704 8.600248 8.673303 2.761455 8.285064 9.542035 8.811687 9.987673 9.646326 6.836215 5.026090 2.529201 8.270846 4.361464 9.203513 5.931156 4.345914 0.000000 6.676094 7.151025 7.424534 12.541967 7.528848 4.832940 8.296524 10.237814 4.156689 4.563760 9.717646 7.837863 2.178481 10.585071 8.898761 2.791999 3.359400 11.452239 11.550257 1.104795 10.906178 12.594836 11.377694 12.991994 12.417559 8.211174 4.899459 5.501693 10.225675 6.787925 11.663679 8.805371 2.655652 3.642367 0.000000 6.664647 7.404342 7.419368 11.594309 7.098991 4.814495 7.661942 9.303895 4.259777 4.441331 9.074590 7.015324 2.173458 9.794870 7.935829 2.954767 3.205676 10.429579 10.367240 1.106787 9.579642 11.414741 9.935713 11.702873 11.006947 7.890063 5.066473 5.338661 9.702367 5.946143 10.882334 7.733884 2.967744 3.402443 1.778497 0.000000 6.682721 7.520824 7.102628 11.728849 7.511289 4.838013 8.002261 9.541663 4.642562 4.080538 9.419136 7.277920 2.180696 10.095726 8.142559 3.464186 2.672219 10.614168 10.565240 1.102902 9.942362 11.482970 10.300804 11.780388 11.219957 8.346010 5.613662 4.789873 10.080793 6.189217 11.187603 7.863303 3.808795 2.425217 1.786359 1.782991 0.000000 7.231645 8.569896 7.218828 3.975061 5.848090 7.334074 4.668316 2.837612 8.035860 7.142045 4.752081 3.758048 8.355489 3.967955 2.713914 8.511758 7.685816 2.801280 2.185207 9.211148 1.095137 3.445824 2.174656 3.924149 3.439835 6.534136 8.434512 6.884465 5.734455 4.217310 4.541028 2.433909 9.228799 7.836955 10.223266 8.890737 9.394942 0.000000 9.192075 10.575264 8.427695 2.551070 8.273088 9.767478 6.867091 4.083120 10.874588 9.335682 6.390844 6.157533 11.196005 5.083684 4.782876 11.534427 10.117020 2.669958 2.166674 12.165331 3.434457 1.094998 3.920182 2.186507 3.447362 8.818031 11.341873 8.606166 7.219852 6.856719 5.015850 4.490934 12.458238 10.033399 13.201879 12.119364 12.094685 4.338591 0.000000 9.334823 10.751494 9.270311 5.763785 8.114559 9.094930 7.025383 5.187036 9.718722 8.656086 7.236463 5.925403 9.490955 6.419182 4.907171 9.895795 8.868689 4.740288 3.448306 10.018646 2.175702 3.921035 1.095582 3.443150 2.179598 8.883121 10.251765 8.422095 8.232707 6.087655 6.909781 4.200698 10.548791 8.778590 11.080994 9.543049 10.038830 2.500459 5.015429 0.000000 10.930168 12.417853 10.242642 4.911557 10.016062 11.152082 8.656203 5.974589 12.174123 10.535808 8.420938 7.682215 12.062568 7.181285 6.299620 12.590463 11.035976 4.680122 3.448446 12.780317 3.924850 2.173916 3.442582 1.095417 2.181325 10.690136 12.757484 9.874480 9.347624 8.145207 7.252946 5.648832 13.466294 10.774389 13.870026 12.599221 12.590564 5.019535 2.522992 4.348655 0.000000 10.986601 12.489022 10.597736 6.121751 9.946289 10.859712 8.715243 6.385660 11.670054 10.238017 8.752518 7.586386 11.303379 7.694357 6.343933 11.867566 10.481620 5.436841 3.934820 11.807485 3.442341 3.439698 2.179923 2.182510 1.095824 10.712239 12.282154 9.792065 9.753287 7.829503 7.990930 5.533202 12.618794 10.208906 12.903662 11.433243 11.648115 4.343599 4.355813 2.510962 2.513602 0.000000 C20H17NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.28389999999973 AuxInfo=1/0/N:20,25,23,24,21,22,16,17,14,15,11,12,9,10,13,19,8,7,6,18,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:42SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;s5;;s6;s6;s7;s7;;s8s11;s8s12;s9s13;s10s13;s4s8;s18;s13;s19;s19;s21;s22;s23s24;s5;s9;s10;s11;s12;s14;s15;s16;s17;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3214963 0.0902034 0.0749215 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= 17766 NPrTT= 90675 LenC2= 14029 LenP2D= 42678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.21D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 276 276 276 276 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1448.45954356831 -1447.60890035585 0.850643212453 -1447.63297327823 -0.024072922376 -1446.74318908692 0.889784191309 -1448.97122913336 -2.228040046439 -1448.91424170688 0.056987426475 -1449.15622897539 -0.241987268510 -1449.19660038584 -0.040371410445 -1449.20092230172 -0.004321915879 -1449.20821848609 -0.007296184371 -1449.20903711957 -0.000818633479 -1449.20912513581 -0.000088016244 -1449.20913497451 -0.000009838701 -1449.20916880234 -0.000033827828 -1449.20916388253 0.000004919812 -1449.20916954844 -0.000005665907 -1449.20916955260 -0.000000004161 -1449.20916968317 -0.000000130575 -1449.20916973554 -0.000000052369 -1449.20916974103 -0.000000005486 -1449.20916974180 -0.000000000774 -1449.20916974182 -0.000000000016 -1449.20916974184 -0.000000000024 -1449.20916974 23 1.442904500379e+03 -7.577932490902e+03 2.593467566906e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589417. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 1.40D+03 2.56D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 5.89D+02 4.20D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.73D+00 1.58D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.36D-03 3.39D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 107 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 1.88D-07 2.75D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 16 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 1.53D-11 3.40D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.76D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 630 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.538 9.233 293.932 34.428 1.470 172.129 773.868 41.497 605.182 116.381 2.717 405.410 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4567S Thu Feb 8 17:23:36 2018 -88.30067 -18.77925 -18.77647 -18.75310 -14.04532 -9.99097 -9.96979 -9.96849 -9.95023 -9.94508 -9.94456 -9.93689 -9.93662 -9.93000 -9.92791 -9.92723 -9.92682 -9.92525 -9.92319 -9.92287 -9.92277 -9.92061 -9.91874 -9.91707 -9.91517 -7.89232 -5.91242 -5.91031 -5.90926 -0.98048 -0.94681 -0.89098 -0.85713 -0.81788 -0.79100 -0.78362 -0.74258 -0.71119 -0.70811 -0.69686 -0.68885 -0.68466 -0.66919 -0.62005 -0.59432 -0.58463 -0.57595 -0.56164 -0.55352 -0.54532 -0.51293 -0.49903 -0.48414 -0.47827 -0.45793 -0.45097 -0.44096 -0.43508 -0.41949 -0.41633 -0.41412 -0.40990 -0.40905 -0.40193 -0.39811 -0.39565 -0.39339 -0.38621 -0.37669 -0.36473 -0.36340 -0.35274 -0.35034 -0.34511 -0.34212 -0.33185 -0.32793 -0.32482 -0.31448 -0.31015 -0.28017 -0.27399 -0.26084 -0.26017 -0.25273 -0.25248 -0.24848 -0.24556 -0.24020 -0.23918 -0.21222 -0.20375 -0.12867 -0.09607 -0.08594 -0.07111 -0.05823 -0.04880 -0.04792 -0.03168 -0.00772 0.00401 0.00897 0.06115 0.06531 0.07402 0.08075 0.08830 0.09128 0.09241 0.10354 0.11421 0.12026 0.12609 0.12892 0.13177 0.13469 0.14189 0.14373 0.14554 0.14699 0.15603 0.15878 0.16061 0.16535 0.17799 0.18319 0.19302 0.20048 0.20617 0.20977 0.21317 0.22713 0.23374 0.23918 0.24377 0.25321 0.26176 0.26592 0.26758 0.27484 0.27986 0.28690 0.28999 0.29503 0.29712 0.30785 0.31731 0.31820 0.32310 0.32646 0.32704 0.33316 0.33885 0.34021 0.34990 0.35191 0.35564 0.35832 0.36387 0.36822 0.37041 0.37229 0.38012 0.38180 0.38247 0.38579 0.38775 0.39490 0.39781 0.40071 0.40493 0.40720 0.40940 0.42082 0.42306 0.43073 0.44290 0.44821 0.45239 0.46556 0.46653 0.47677 0.47984 0.48086 0.49611 0.50109 0.50644 0.52772 0.53170 0.54179 0.55349 0.57602 0.58584 0.59245 0.59558 0.60159 0.60736 0.61160 0.61390 0.62438 0.63516 0.63562 0.64883 0.65438 0.66046 0.67499 0.68397 0.69674 0.70467 0.71805 0.74047 0.74941 0.76630 0.77438 0.78411 0.79281 0.81572 0.82264 0.83220 0.84807 0.87070 0.87628 0.89180 0.89756 0.90576 0.91038 0.92214 0.93327 0.94874 0.95841 0.96911 0.97895 0.98925 0.99449 1.01171 1.01552 1.02870 1.03095 1.04981 1.05312 1.07508 1.08982 1.09565 1.11423 1.11917 1.14986 1.16497 1.19208 1.20809 1.24881 1.25039 1.25616 1.32106 1.32883 1.35002 1.39677 1.40430 1.43560 1.47559 1.48801 1.57273 1.66129 5.06027 5.08471 5.13057 7.39086 22.25101 22.26481 22.40204 22.50168 22.50381 22.54127 22.54332 22.55227 22.55978 22.58677 22.59471 22.62784 22.63647 22.66163 22.67425 22.67723 22.70771 22.75049 22.76350 22.76976 31.49480 41.41690 41.43062 41.54578 191.63368 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.916479 -0.528709 -0.506408 -0.225325 -0.561989 -0.050595 0.401058 0.309570 -0.233969 -0.245090 -0.380367 -0.334288 0.451135 -0.342768 -0.361752 -0.337998 -0.394076 0.011429 0.293025 -0.797685 -0.373856 -0.359161 -0.236075 -0.230861 -0.229687 0.303456 0.280109 0.296057 0.234335 0.250586 0.276578 0.269317 0.245254 0.247337 0.236413 0.241430 0.230581 0.266242 0.272043 0.231416 0.233499 0.233309 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 S O O O N C C C C C C C C C C C C C C C C C C C C 0.916479 -0.528709 -0.506408 -0.225325 -0.258532 -0.050595 0.401058 0.309570 0.046140 0.050967 -0.146032 -0.083702 0.451135 -0.066190 -0.092435 -0.092744 -0.146739 0.011429 0.293025 -0.089260 -0.107614 -0.087119 -0.004659 0.002639 0.003622 0.00000 -6.07202848e-01 3.02609812e+00 -1.15614169e+00 4.15538105e+02 9.23292125e+00 2.93931782e+02 3.44277868e+01 1.46965021e+00 1.72128935e+02 -7.9975 -3.9974 -1.8462 -0.0018 0.0007 0.0013 5.8847 16.8673 25.4875 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.4201 16.6762 25.2998 27.9701 43.5508 50.4164 61.7499 71.7369 93.3866 116.6427 125.8882 143.8958 172.3064 175.6880 214.9280 227.1413 238.1847 272.5574 296.4525 297.9656 319.8716 375.8257 385.5036 390.3825 402.3885 407.8809 413.1399 417.4058 428.0930 451.7035 511.4702 517.5042 553.0313 584.6929 612.3032 613.8217 621.2812 631.1705 675.7747 694.0758 705.6042 708.6129 749.5192 776.7048 799.4769 804.1522 818.5468 827.4847 832.1274 851.3542 855.0605 856.7573 866.2109 914.4014 943.5897 946.7519 965.0497 975.4966 982.3491 986.2651 988.0683 988.9641 992.8329 996.7404 1004.8054 1005.8391 1026.9981 1049.6766 1052.8766 1084.0529 1116.1610 1119.4382 1150.9484 1174.4876 1183.5480 1185.1874 1191.7492 1218.1917 1231.1398 1245.6729 1284.7465 1297.4896 1315.9775 1321.3006 1380.4636 1382.5956 1388.1025 1392.4427 1401.0209 1424.3988 1432.4714 1469.8269 1473.1624 1475.4468 1476.4500 1488.2899 1528.1554 1566.2356 1586.4539 1593.8308 1595.9216 1605.6899 1609.7501 2982.7561 3063.1875 3094.6566 3127.6725 3128.6774 3136.5299 3137.5777 3138.8816 3144.5045 3149.5523 3158.4394 3160.2736 3161.7941 3166.0768 3167.1125 3169.3402 3354.6130 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