Gaussian 09 GINC-KIMIK2078 CBGUSER 000284665 EM64L-G09RevD.01 29-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 340.26859999999976 0 1 AuxInfo=1/0/N:24,25,21,22,18,19,20,16,10,8,15,9,23,11,17,14,12,13,7,6,5,2,3,4,1/E:(3,4)(6,7)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:45SO1O1OONN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s6;s6;s8;s9;s11;s7s10s12;s1;s11;s12;s4s15;s16s17;s14;s14;s19;s20;s21s22;s23;s4;s8;s8;s9;s9;s10;s10;s15;s16;s18;s19;s20;s21;s22;s24;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5009.inp" -scrdir="/scratch/" chk=000284665.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 000284665 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 R45 R46 R47 1 1 1 1 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 24 24 25 25 25 2 3 6 14 17 25 7 42 8 9 13 10 26 27 11 28 29 13 30 31 12 15 13 16 19 20 17 32 18 33 18 34 21 35 22 36 23 37 23 38 24 39 40 41 43 44 45 1.4494 1.4529 1.7343 1.7279 1.3753 1.4483 1.397 1.0127 1.4834 1.4826 1.3038 1.5365 1.1166 1.114 1.5161 1.1211 1.1176 1.5056 1.1107 1.1188 1.4139 1.3919 1.483 1.4004 1.3997 1.3985 1.4112 1.0912 1.3976 1.0919 1.3995 1.0839 1.394 1.0974 1.3955 1.0949 1.4067 1.0882 1.4056 1.0882 1.4917 1.099 1.0989 1.102 1.0934 1.0939 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 6 17 7 1 1 8 5 6 6 6 10 10 26 6 6 6 11 11 28 8 8 8 13 13 30 9 9 12 11 11 13 7 7 10 1 1 19 11 11 17 12 12 18 4 4 15 16 16 17 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 23 23 23 39 39 40 4 4 4 43 43 44 1 1 1 1 1 1 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 3 6 14 6 14 14 25 42 8 9 9 13 10 26 27 26 27 27 11 28 29 28 29 29 13 30 31 30 31 31 12 15 15 13 16 16 10 12 12 19 20 20 17 32 32 18 33 33 15 18 18 17 34 34 21 35 35 22 36 36 23 37 37 23 38 38 22 24 24 39 40 41 40 41 41 43 44 45 44 45 45 120.0886 105.8051 110.051 109.3849 108.0829 101.9053 117.8808 102.2387 116.8865 115.6423 115.1558 113.559 114.7643 108.1574 108.3491 109.5794 109.7156 105.8903 115.9146 106.885 108.9345 110.1699 108.6394 105.8263 110.739 109.81 110.423 110.1637 109.8881 105.7002 121.7176 118.6493 119.5804 120.5098 120.1266 119.339 126.3092 117.1874 116.5027 119.8403 120.2792 119.8699 119.275 121.6636 119.0416 120.995 119.5763 119.4287 112.5452 125.6286 121.8231 118.1873 119.9768 121.8353 120.2553 119.8649 119.8786 120.206 120.1833 119.6102 120.043 119.9014 120.0544 120.0776 119.8462 120.0753 119.5449 120.211 120.2385 112.5835 112.608 110.5669 106.9401 106.8961 106.9 110.3279 110.3378 101.6955 112.0425 111.0618 110.9193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 D111 2 2 3 3 14 14 2 2 3 3 6 6 25 25 17 17 17 42 1 1 1 9 9 9 1 1 1 8 8 8 5 5 6 6 6 26 26 26 27 27 27 6 6 28 28 29 29 8 8 30 30 31 31 9 9 15 15 9 9 12 12 11 11 16 16 11 11 13 13 1 1 20 20 1 1 19 19 11 11 32 32 12 12 33 33 4 4 15 15 14 14 35 35 14 14 36 36 19 19 37 37 20 20 38 38 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 6 6 6 6 6 6 14 14 14 14 14 14 17 17 25 25 25 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 8 9 8 9 8 9 19 20 19 20 19 20 15 18 43 44 45 13 10 26 27 10 26 27 11 28 29 11 28 29 10 12 13 30 31 13 30 31 13 30 31 12 15 12 15 12 15 7 12 7 12 7 12 13 16 13 16 17 32 17 32 7 10 7 10 18 33 18 33 21 35 21 35 22 36 22 36 4 18 4 18 17 34 17 34 16 34 16 34 23 37 23 37 23 38 23 38 22 24 22 24 21 24 21 24 39 40 41 39 40 41 172.6467 32.1079 41.9578 -98.581 -72.2761 147.1851 -136.9042 41.9059 -4.0145 174.7956 111.1788 -70.0111 177.6516 -2.9919 63.4286 -60.9143 -178.663 -178.2491 -74.1436 163.1944 48.8415 66.5848 -56.0773 -170.4301 64.8975 -58.3399 -172.2586 -76.3284 160.4342 46.5155 -0.1283 179.5797 -69.0893 169.0289 52.8582 52.8032 -69.0785 174.7508 168.6622 46.7805 -69.3902 62.9333 -119.7198 -175.5665 1.7804 -60.0657 117.2812 -97.8505 82.4397 23.8235 -155.8862 139.889 -39.8208 -5.8022 176.0109 176.875 -1.3118 -176.5057 5.13 0.8992 -177.4651 121.035 -59.2279 -60.764 118.9731 0.743 -179.1921 -177.4651 2.5999 179.448 -0.1684 0.633 -178.9835 -179.4604 0.267 -0.6506 179.0768 179.4647 0.0803 -2.1277 178.4879 0.2289 179.9532 -179.836 -0.1117 -179.9476 0.3336 -0.6471 179.6341 -0.2398 -179.8431 179.3766 -0.2268 0.2757 179.9362 -179.4532 0.2072 -0.1356 -179.2811 179.4671 0.3216 0.1177 179.263 -179.542 -0.3967 -150.6667 -29.6668 89.8439 30.1938 151.1936 -89.2956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 270 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 45 45 45 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= 18915 NPrTT= 95850 LenC2= 15701 LenP2D= 48230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.62D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00591 0.00670 0.00708 0.00848 0.00937 0.01053 0.01149 0.01184 0.01368 0.01426 0.01554 0.01692 0.01759 0.01817 0.02017 0.02018 0.02022 0.02050 0.02059 0.02074 0.02083 0.02090 0.02101 0.02110 0.02113 0.02119 0.02130 0.02130 0.02144 0.03677 0.03881 0.04519 0.04659 0.05282 0.06028 0.06510 0.07153 0.07318 0.08486 0.09598 0.09923 0.10047 0.10160 0.10329 0.10603 0.10632 0.11135 0.12221 0.12295 0.13763 0.14211 0.15852 0.15981 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16007 0.16030 0.16066 0.16223 0.16322 0.16981 0.18215 0.19230 0.21999 0.22343 0.22469 0.23145 0.23503 0.23753 0.24226 0.24853 0.24861 0.24961 0.24992 0.25002 0.25262 0.25342 0.27430 0.28338 0.30317 0.30714 0.31521 0.31736 0.31865 0.32097 0.32433 0.32774 0.33091 0.33371 0.33500 0.33799 0.33812 0.33896 0.33920 0.33974 0.34252 0.34387 0.34498 0.34595 0.34654 0.34961 0.35017 0.35452 0.35550 0.38767 0.38911 0.39900 0.41319 0.41443 0.41813 0.44369 0.44760 0.44999 0.45130 0.45742 0.45893 0.46376 0.46732 0.47946 0.49437 0.50223 0.54759 0.71571 0.95425 RFO step: Lambda=-5.96080761D-07. 1 2 3 0.00152606 0.00000119 0.00000000 0.00000157 0.00000133 0.00000133 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 R45 R46 R47 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.08002 3.09666 3.56646 3.56126 2.64743 2.76877 2.79262 1.87301 2.80389 2.81305 2.49950 2.93706 2.09323 2.09045 2.89455 2.08335 2.09816 2.86844 2.08584 2.08865 2.70433 2.66083 2.81962 2.67374 2.65170 2.65356 2.67833 2.06855 2.66615 2.06819 2.67480 2.06687 2.67014 2.06966 2.66747 2.06776 2.68282 2.07129 2.68658 2.07142 2.86804 2.08604 2.08564 2.09245 2.09308 2.09250 2.07812 2.11021 1.82004 1.90758 1.98976 1.85680 1.74489 2.05115 1.77017 1.97294 1.94600 2.06557 1.94090 2.05381 1.84077 1.87696 1.91882 1.90098 1.86315 2.10086 1.85872 1.80901 1.90076 1.90754 1.87468 1.99382 1.87654 1.89080 1.89873 1.90318 1.89884 2.14569 2.05009 2.08138 2.11984 2.07637 2.08571 2.18437 2.01429 2.08193 2.05708 2.07147 2.15365 2.11366 2.10400 2.06552 2.12584 2.06697 2.09026 2.01125 2.17789 2.09403 2.07445 2.08818 2.12042 2.05565 2.09452 2.13284 2.05451 2.10674 2.12190 2.11472 2.08232 2.08614 2.11581 2.08206 2.08531 2.07194 2.10621 2.10469 1.94846 1.94814 1.93183 1.88811 1.87135 1.87248 1.94325 1.94166 1.83415 1.91339 1.91484 1.91511 3.01087 0.63324 0.67367 -1.70396 -1.29982 2.60575 -2.44052 0.65515 -0.13523 2.96044 1.93881 -1.24871 3.12401 -0.02290 1.08306 -1.05684 -3.12823 -3.13578 -1.34045 2.79591 0.81240 0.98081 -1.16602 3.13365 1.19315 -0.97834 -2.95308 -1.13980 2.97190 0.99716 0.02270 3.08600 -1.11976 3.05453 1.00514 0.98696 -1.12194 3.11185 3.02276 0.91386 -1.13553 1.05258 -2.20783 -3.07913 -0.05635 -1.03596 1.98682 -1.88279 1.33988 0.21374 -2.84677 2.28232 -0.77820 -0.21045 2.98543 3.05199 -0.03532 -3.00779 0.13768 0.01953 -3.11819 2.35394 -0.86103 -0.84222 2.22600 0.02146 -3.13601 -3.06693 0.05879 3.10761 -0.01424 0.01427 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0.00006 -0.00092 0.00032 0.00001 0.00008 0.00023 0.00032 -0.00036 0.00037 -0.00001 -0.00055 0.00018 0.00038 0.00024 0.00017 -0.00042 0.00009 -0.00025 0.00016 -0.00015 -0.00001 0.00017 -0.00014 0.00018 -0.00004 -0.00017 -0.00001 0.00018 -0.00005 -0.00002 0.00007 -0.00009 0.00022 -0.00013 -0.00008 -0.00006 0.00013 -0.00004 -0.00002 0.00006 -0.00004 0.00005 -0.00001 0.00008 0.00004 -0.00011 -0.00006 0.00000 -0.00007 0.00002 0.00002 0.00010 0.00000 0.00007 -0.00022 0.00006 0.00004 0.00004 0.00071 0.00084 0.00072 0.00085 0.00065 0.00078 -0.00196 -0.00202 -0.00184 -0.00190 -0.00139 -0.00145 -0.00033 -0.00045 0.00020 0.00007 0.00011 0.00175 -0.00014 -0.00006 -0.00025 -0.00053 -0.00045 -0.00064 -0.00036 -0.00017 -0.00034 -0.00012 0.00007 -0.00010 -0.00088 -0.00118 -0.00014 0.00011 -0.00045 0.00017 0.00042 -0.00015 -0.00007 0.00018 -0.00039 0.00062 0.00070 0.00036 0.00043 0.00034 0.00041 0.00192 0.00220 0.00180 0.00208 0.00236 0.00264 0.00040 0.00025 0.00030 0.00015 -0.00022 -0.00029 -0.00017 -0.00024 -0.00203 -0.00228 -0.00188 -0.00213 -0.00004 0.00017 -0.00017 0.00005 0.00016 0.00027 0.00023 0.00035 -0.00010 -0.00008 -0.00016 -0.00014 -0.00003 0.00009 0.00004 0.00016 -0.00004 0.00005 -0.00026 -0.00017 0.00015 0.00005 0.00002 -0.00008 -0.00014 -0.00010 -0.00025 -0.00022 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 -0.00005 -0.00008 0.00008 0.00012 0.00008 0.00012 0.00276 0.00274 0.00281 0.00272 0.00270 0.00278 3.07957 3.09609 3.56826 3.56191 2.64752 2.76856 2.79289 1.87314 2.80367 2.81301 2.49946 2.93747 2.09327 2.09047 2.89456 2.08341 2.09823 2.86833 2.08581 2.08865 2.70429 2.66074 2.81954 2.67356 2.65157 2.65351 2.67829 2.06854 2.66619 2.06820 2.67472 2.06681 2.67020 2.06964 2.66741 2.06775 2.68272 2.07127 2.68658 2.07140 2.86803 2.08601 2.08558 2.09240 2.09306 2.09248 2.07811 2.11011 1.81967 1.90781 1.99034 1.85692 1.74436 2.05110 1.77003 1.97294 1.94564 2.06574 1.94090 2.05370 1.84124 1.87701 1.91853 1.90093 1.86311 2.10078 1.85858 1.80937 1.90076 1.90737 1.87474 1.99290 1.87686 1.89082 1.89882 1.90341 1.89916 2.14534 2.05046 2.08137 2.11928 2.07655 2.08609 2.18461 2.01446 2.08151 2.05717 2.07122 2.15381 2.11351 2.10399 2.06568 2.12571 2.06715 2.09022 2.01108 2.17788 2.09421 2.07440 2.08816 2.12049 2.05556 2.09474 2.13271 2.05444 2.10669 2.12204 2.11468 2.08230 2.08619 2.11577 2.08211 2.08530 2.07202 2.10625 2.10458 1.94840 1.94815 1.93176 1.88813 1.87138 1.87258 1.94325 1.94173 1.83393 1.91345 1.91488 1.91515 3.01157 0.63408 0.67438 -1.70311 -1.29916 2.60653 -2.44248 0.65313 -0.13707 2.95854 1.93742 -1.25016 3.12368 -0.02335 1.08326 -1.05677 -3.12812 -3.13403 -1.34058 2.79585 0.81215 0.98027 -1.16648 3.13301 1.19279 -0.97851 -2.95342 -1.13991 2.97197 0.99706 0.02181 3.08483 -1.11990 3.05464 1.00468 0.98712 -1.12153 3.11171 3.02269 0.91404 -1.13591 1.05320 -2.20714 -3.07877 -0.05592 -1.03562 1.98723 -1.88087 1.34209 0.21554 -2.84470 2.28468 -0.77555 -0.21005 2.98567 3.05229 -0.03517 -3.00800 0.13739 0.01936 -3.11843 2.35191 -0.86331 -0.84410 2.22387 0.02142 -3.13584 -3.06709 0.05884 3.10777 -0.01396 0.01450 -3.10723 -3.10714 0.02715 -0.01424 3.12005 -3.13560 0.01115 0.00227 -3.13416 0.00881 3.13311 -3.11692 0.00738 3.12214 -0.00183 -0.02514 3.13408 -0.00744 3.13924 3.11383 -0.02267 0.00691 -3.13780 -3.12731 0.01117 0.00084 -3.11276 3.13733 0.02373 -0.00057 3.11306 -3.13904 -0.02541 -2.61418 -0.49853 1.58591 0.55593 2.67157 -1.52716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000033 0.008207 0.001526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.132809e-06 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 R45 R46 R47 1 1 1 1 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 24 24 25 25 25 2 3 6 14 17 25 7 42 8 9 13 10 26 27 11 28 29 13 30 31 12 15 13 16 19 20 17 32 18 33 18 34 21 35 22 36 23 37 23 38 24 39 40 41 43 44 45 1.6299 1.6387 1.8873 1.8845 1.401 1.4652 1.4778 0.9912 1.4838 1.4886 1.3227 1.5542 1.1077 1.1062 1.5317 1.1025 1.1103 1.5179 1.1038 1.1053 1.4311 1.4081 1.4921 1.4149 1.4032 1.4042 1.4173 1.0946 1.4109 1.0944 1.4154 1.0937 1.413 1.0952 1.4116 1.0942 1.4197 1.0961 1.4217 1.0961 1.5177 1.1039 1.1037 1.1073 1.1076 1.1073 1.0997 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 3 3 6 17 7 1 1 8 5 6 6 6 10 10 26 6 6 6 11 11 28 8 8 8 13 13 30 9 9 12 11 11 13 7 7 10 1 1 19 11 11 17 12 12 18 4 4 15 16 16 17 14 14 21 14 14 22 19 19 23 20 20 23 21 21 22 23 23 23 39 39 40 4 4 4 43 43 44 1 1 1 1 1 1 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 3 6 14 6 14 14 25 42 8 9 9 13 10 26 27 26 27 27 11 28 29 28 29 29 13 30 31 30 31 31 12 15 15 13 16 16 10 12 12 19 20 20 17 32 32 18 33 33 15 18 18 17 34 34 21 35 35 22 36 36 23 37 37 23 38 38 22 24 24 39 40 41 40 41 41 43 44 45 44 45 45 120.9064 104.2806 109.2964 114.0051 106.3867 99.9746 117.5225 101.4234 113.0412 111.4975 118.3485 111.2056 117.6749 105.4684 107.542 109.9402 108.9181 106.7506 120.3705 106.497 103.6484 108.9054 109.294 107.4111 114.2376 107.5177 108.3351 108.7894 109.0444 108.7954 122.939 117.4614 119.2542 121.4577 118.9675 119.5024 125.1552 115.4104 119.2857 117.862 118.6867 123.3952 121.1039 120.5503 118.3454 121.8017 118.4289 119.7632 115.236 124.7841 119.9793 118.8573 119.644 121.4909 117.7802 120.0071 122.2025 117.715 120.7075 121.5761 121.1643 119.3083 119.5268 121.2271 119.2932 119.4795 118.7134 120.677 120.5899 111.6384 111.6205 110.6857 108.1807 107.2207 107.2853 111.3398 111.2488 105.0888 109.6289 109.7123 109.7278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D103 D104 D105 D106 D107 D108 D109 D110 2 2 3 3 14 14 2 2 3 3 6 6 25 25 17 17 17 42 1 1 1 9 9 9 1 1 1 8 8 8 5 5 6 6 6 26 26 26 27 27 27 6 6 28 28 29 29 8 8 30 30 31 31 9 9 15 15 9 9 12 12 11 11 16 16 11 11 13 13 1 1 20 20 1 1 19 19 11 11 32 32 12 12 33 33 4 4 15 15 14 14 35 35 14 14 36 36 19 19 37 37 20 20 38 38 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 6 6 6 6 6 6 14 14 14 14 14 14 17 17 25 25 25 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 8 9 8 9 8 9 19 20 19 20 19 20 15 18 43 44 45 13 10 26 27 10 26 27 11 28 29 11 28 29 10 12 13 30 31 13 30 31 13 30 31 12 15 12 15 12 15 7 12 7 12 7 12 13 16 13 16 17 32 17 32 7 10 7 10 18 33 18 33 21 35 21 35 22 36 22 36 4 18 4 18 17 34 17 34 16 34 16 34 23 37 23 37 23 38 23 38 22 24 22 24 21 24 21 24 39 40 41 39 40 172.51 36.2822 38.5982 -97.6296 -74.4739 149.2983 -139.8312 37.5376 -7.748 169.6208 111.0855 -71.5456 178.9927 -1.312 62.0549 -60.5525 -179.2344 -179.667 -76.802 160.1938 46.547 56.196 -66.8082 179.545 68.3626 -56.0545 -169.1991 -65.3055 170.2774 57.1328 1.3004 176.8151 -64.1576 175.0114 57.5901 56.5484 -64.2826 178.2961 173.1914 52.3604 -65.0609 60.3083 -126.4994 -176.4212 -3.2289 -59.3559 113.8364 -107.8759 76.7695 12.2466 -163.108 130.7672 -44.5874 -12.0579 171.0524 174.8663 -2.0234 -172.3334 7.8884 1.1192 -178.659 134.8708 -49.3332 -48.2558 127.5402 1.2296 -179.68 -175.722 3.3684 178.0529 -0.8156 0.8177 -178.0508 -178.0203 1.56 -0.8066 178.7737 -179.6553 0.6337 0.1277 -179.5834 0.507 179.5108 -178.5715 0.4322 178.8768 -0.1078 -1.4415 179.574 -0.418 179.8713 178.424 -1.2866 0.396 -179.7826 -179.1804 0.6409 0.0486 -178.3456 179.7587 1.3645 -0.0376 178.3581 -179.8586 -1.4629 -149.9392 -28.7208 90.7049 31.6968 152.9152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 0 340.26859999999976 AuxInfo=1/0/N:24,25,21,22,18,19,20,16,10,8,15,9,23,11,17,14,12,13,7,6,5,2,3,4,1/E:(3,4)(6,7)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:45SO1O1OONN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s6;s6;s8;s9;s11;s7s10s12;s1;s11;s12;s4s15;s16s17;s14;s14;s19;s20;s21s22;s23;s4;s8;s8;s9;s9;s10;s10;s15;s16;s18;s19;s20;s21;s22;s24;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449386 0.000000 1.452855 2.514537 0.000000 5.804390 5.134547 5.790441 0.000000 6.011096 7.010307 5.798795 7.721017 0.000000 1.734329 2.545176 2.606020 5.848334 4.694988 0.000000 5.458818 6.254509 5.270052 6.367811 1.396950 4.176429 0.000000 2.745070 3.898083 3.044505 6.756016 3.543782 1.483436 3.397545 0.000000 2.726060 2.872324 3.518557 4.814787 4.744041 1.482582 3.884164 2.503678 0.000000 3.411178 4.565401 3.056382 6.405108 2.754487 2.543829 2.508275 1.536528 3.140387 0.000000 3.298537 3.367751 3.549998 3.609914 4.643159 2.541943 3.479423 3.240663 1.516146 3.142057 0.000000 4.026727 4.458879 3.840643 4.148899 3.634362 3.196619 2.380362 3.267532 2.559676 2.541478 1.413928 0.000000 4.220410 5.040403 3.984029 5.630805 2.259916 3.112084 1.303774 2.503242 2.966807 1.505618 2.515502 1.483040 0.000000 1.727909 2.608389 2.579705 7.492340 6.797887 2.688866 6.550201 3.297538 3.988644 4.300484 4.884963 5.541866 5.413231 0.000000 3.889373 3.458867 4.139935 2.317598 5.932180 3.591935 4.676671 4.533444 2.501893 4.429560 1.391855 2.424751 3.785655 5.557886 0.000000 5.088981 5.392047 4.651111 3.702092 4.317155 4.523297 3.016097 4.583410 3.838961 3.601495 2.438807 1.400359 2.489090 6.686491 2.804004 0.000000 4.978284 4.604401 4.891243 1.375328 6.354723 4.807160 5.011082 5.547521 3.800613 5.094955 2.418609 2.779972 4.262093 6.698250 1.411186 2.399920 0.000000 5.514088 5.473056 5.138822 2.468330 5.688384 5.208177 4.350889 5.592123 4.344401 4.783778 2.829877 2.435133 3.782192 7.215808 2.456193 1.397569 1.399513 0.000000 2.711415 3.778387 2.881613 8.424441 7.075609 3.685546 7.018701 3.829613 5.095629 4.575773 5.828667 6.231813 5.909361 1.399717 6.572244 7.289307 7.577136 7.918983 0.000000 2.716346 3.074040 3.873765 8.112428 7.558219 3.275089 7.330240 4.032309 4.378475 5.298721 5.540859 6.386983 6.284756 1.398549 6.143560 7.613713 7.413713 8.085568 2.421779 0.000000 4.009817 4.938321 4.272895 9.767125 8.038135 4.832878 8.138877 4.871819 6.260289 5.729432 7.128266 7.542804 7.111095 2.422568 7.890555 8.640315 8.941323 9.301417 1.394034 2.798674 0.000000 4.013997 4.421894 4.999059 9.499662 8.467967 4.527322 8.410622 5.033740 5.690704 6.324316 6.895149 7.672899 7.427796 2.422222 7.537159 8.917657 8.803994 9.445279 2.797785 1.395497 2.429916 0.000000 4.531421 5.206570 5.166582 10.258036 8.691685 5.185425 8.781285 5.398372 6.519045 6.515788 7.597862 8.188803 7.798601 2.803577 8.319645 9.382168 9.496082 9.998048 2.426052 2.426760 1.406713 1.405583 0.000000 6.023056 6.655364 6.615024 11.735791 9.884629 6.618001 10.091480 6.733688 7.943393 7.854152 9.065881 9.636370 9.169561 4.295268 9.799231 10.841155 10.986018 11.483637 3.792305 3.793337 2.513147 2.512523 1.491730 0.000000 7.039720 6.438240 6.824368 1.448270 8.517682 7.141705 7.154082 7.928574 6.153662 7.377668 4.832149 5.074494 6.528152 8.741550 3.660424 4.266345 2.419075 2.872080 9.571669 9.448747 10.935364 10.828862 11.516608 12.996711 0.000000 3.674579 4.658226 4.138520 7.226244 3.179005 2.116529 3.202314 1.116585 2.719728 2.181184 3.617187 3.615749 2.696441 4.094406 4.957729 4.961273 6.001733 6.025983 4.692071 4.547905 5.572827 5.451978 5.914041 7.153407 8.418816 0.000000 2.866026 4.186753 3.111578 7.653365 4.180343 2.117094 4.300361 1.114014 3.433711 2.181020 4.244885 4.285432 3.458112 2.830702 5.464485 5.540778 6.486354 6.542001 3.057593 3.601724 3.943468 4.380491 4.530187 5.801349 8.822455 1.780151 0.000000 2.895147 2.507630 3.958741 4.724349 5.838974 2.102503 4.962241 3.408248 1.121123 4.199448 2.174352 3.475583 4.070268 4.056075 2.575833 4.610165 3.983704 4.832713 5.332295 4.175280 6.428918 5.504899 6.508326 7.910525 6.148135 3.606239 4.179624 0.000000 3.684505 3.918080 4.463268 5.446069 4.303063 2.126582 3.532681 2.663920 1.117589 3.361255 2.151933 2.853760 2.959417 4.713648 3.202197 4.148815 4.395531 4.795384 5.782350 4.950797 6.843048 6.154808 7.010252 8.363613 6.743883 2.401787 3.650260 1.785872 0.000000 4.295280 5.556400 3.821791 7.412825 2.390950 3.477542 2.695383 2.179788 4.176218 1.110745 4.213560 3.446549 2.157215 4.901718 5.505298 4.334359 6.081782 5.613129 4.916080 5.907659 5.918260 6.767620 6.777581 8.005964 8.305380 2.577728 2.435034 5.239187 4.248864 0.000000 3.034972 4.202035 2.253116 6.076810 3.697246 2.775268 3.311699 2.193674 3.460079 1.118753 3.220420 2.686205 2.159749 4.052977 4.294977 3.515444 4.838282 4.539535 4.199826 5.241651 5.457282 6.297635 6.395319 7.770365 6.980050 3.114112 2.593745 4.402917 3.983539 1.777047 0.000000 3.906080 3.095000 4.429570 2.488745 6.799730 3.797511 5.599945 4.989385 2.723224 5.161860 2.173166 3.427303 4.683564 5.468643 1.091241 3.894407 2.162722 3.430573 6.610020 5.860898 7.865137 7.245937 8.148920 9.603301 3.935315 5.402574 5.836707 2.321834 3.478748 6.266402 5.014522 0.000000 5.856277 6.321260 5.253752 4.610318 4.044278 5.252387 2.883106 5.035124 4.715716 3.816812 3.425917 2.159336 2.688431 7.366571 3.895878 1.091915 3.392206 2.155244 7.821426 8.366830 9.144894 9.618060 9.973966 11.402281 4.940126 5.364571 5.931395 5.581185 4.909699 4.298077 3.767309 4.986308 0.000000 6.492827 6.432805 5.996900 2.779431 6.374872 6.267486 5.070602 6.590894 5.428092 5.663086 3.913773 3.413785 4.642655 8.194305 3.444908 2.154515 2.175756 1.083937 8.831061 9.107197 10.220785 10.462281 10.973486 12.457393 2.599659 7.028881 7.516845 5.895025 5.852500 6.399829 5.361709 4.330413 2.475690 0.000000 2.858817 4.054190 2.452560 8.222718 6.778703 3.893743 6.722008 3.847062 5.265974 4.217030 5.737774 5.938563 5.594552 2.166427 6.488115 6.860224 7.332198 7.520972 1.097439 3.415917 2.161470 3.895177 3.420784 4.672972 9.259830 4.830299 3.132734 5.653687 5.999681 4.474981 3.647095 6.667950 7.292484 8.359763 0.000000 2.872585 2.804272 4.244283 7.649690 7.654928 3.177089 7.295314 4.203351 3.956440 5.528236 5.210543 6.231534 6.286807 2.166678 5.696440 7.468596 7.034851 7.837538 3.415893 1.094900 3.893539 2.157802 3.416957 4.668782 9.039013 4.579928 4.036207 3.518731 4.484869 6.261766 5.558590 5.279073 8.308369 8.879389 4.321961 0.000000 4.865473 5.864510 4.870755 10.538864 8.473554 5.701203 8.681366 5.558163 7.156024 6.238402 7.927825 8.208465 7.688732 3.407638 8.717393 9.238766 9.687504 9.946268 2.154092 3.886889 1.088239 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0.50410 0.25182 0.50549 0.25067 0.49816 0.20744 0.51133 0.20868 0.51684 0.22859 0.51950 0.23242 0.50755 0.20523 0.51102 0.22146 0.51781 0.23302 0.51777 0.23372 0.51143 0.25701 0.51148 0.25677 0.50727 0.24737 0.47368 0.15057 0.51746 0.26190 0.51659 0.25814 0.51417 0.24181 2.7846 -2.2890 1.0407 3.7518 -106.7153 -151.8618 -149.2816 -1.2554 10.3631 0.0827 29.2376 -15.9089 -13.3287 -1.2554 10.3631 0.0827 82.9233 -110.6810 -78.5122 -34.6067 48.1673 -80.7581 15.0458 -9.0172 -16.0577 34.0332 -8754.9154 -2500.6243 -851.8922 -384.9641 119.6459 -8.4685 -58.2856 -266.4012 112.8278 -2096.5671 -1833.3361 -567.6593 14.4390 -87.3456 -36.1260 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 0 0 0 340.26859999999976 AuxInfo=1/0/N:24,25,21,22,18,19,20,16,10,8,15,9,23,11,17,14,12,13,7,6,5,2,3,4,1/E:(3,4)(6,7)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:45SO1O1OONN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s6;s6;s8;s9;s11;s7s10s12;s1;s11;s12;s4s15;s16s17;s14;s14;s19;s20;s21s22;s23;s4;s8;s8;s9;s9;s10;s10;s15;s16;s18;s19;s20;s21;s22;s24;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629878 0.000000 1.638684 2.843499 0.000000 6.075152 5.392022 6.169742 0.000000 6.202135 7.364969 6.006521 7.870001 0.000000 1.887287 2.781350 2.960310 6.047557 4.871377 0.000000 5.671128 6.595387 5.543968 6.448953 1.477793 4.346363 0.000000 2.820529 4.107661 3.276652 6.911030 3.699480 1.483753 3.554006 0.000000 2.799440 2.987056 3.783692 4.884494 5.007347 1.488600 4.099229 2.552448 0.000000 3.533839 4.828472 3.303811 6.551530 2.734807 2.599861 2.523016 1.554225 3.175969 0.000000 3.442169 3.578343 3.848903 3.692366 4.794570 2.620640 3.584931 3.288788 1.531731 3.166299 0.000000 4.231403 4.748240 4.196871 4.236938 3.695909 3.307974 2.381063 3.344530 2.603452 2.597329 1.431071 0.000000 4.381013 5.318720 4.262309 5.726051 2.312447 3.205249 1.322681 2.580052 3.054480 1.517915 2.550082 1.492076 0.000000 1.884539 2.870195 2.824752 7.919574 7.044098 2.888849 6.849081 3.429490 4.171017 4.505589 5.147462 5.853722 5.665144 0.000000 4.065713 3.663182 4.452103 2.380035 6.076254 3.704842 4.762512 4.606743 2.513562 4.484983 1.408052 2.449489 3.826374 5.871556 0.000000 5.354068 5.720935 5.065562 3.752108 4.319656 4.673395 2.929587 4.700701 3.876394 3.721391 2.451761 1.414883 2.511466 7.074728 2.804765 0.000000 5.226971 4.867893 5.274922 1.400960 6.472676 4.969327 5.061223 5.670231 3.833047 5.214848 2.460335 2.839883 4.329316 7.089901 1.417311 2.433444 0.000000 5.795355 5.793333 5.562570 2.495735 5.721484 5.374119 4.305674 5.717857 4.374849 4.912915 2.852082 2.469081 3.821008 7.635411 2.452982 1.410865 1.415444 0.000000 2.827050 4.037536 3.026766 8.843602 7.229411 3.856691 7.250554 3.933367 5.246026 4.758689 6.053266 6.515462 6.122160 1.403219 6.855952 7.670915 7.958077 8.337635 0.000000 2.839682 3.235918 4.113952 8.477091 7.866834 3.442213 7.655999 4.182603 4.549568 5.498011 5.773400 6.659627 6.529406 1.404202 6.415068 7.940647 7.740487 8.433519 2.471815 0.000000 4.142478 5.186785 4.429707 10.198671 8.222498 5.011032 8.398409 5.006899 6.429553 5.938667 7.366217 7.837917 7.345394 2.411168 8.185903 9.032279 9.331413 9.729573 1.412975 2.835787 0.000000 4.149340 4.595716 5.223485 9.884514 8.781152 4.701525 8.745849 5.201587 5.879991 6.538444 7.139049 7.955422 7.683143 2.409969 7.822908 9.258514 9.147056 9.809462 2.834156 1.411562 2.444586 0.000000 4.685691 5.434151 5.372144 10.685022 8.959294 5.378963 9.097958 5.572001 6.717871 6.747418 7.856444 8.494379 8.061790 2.801808 8.628029 9.765410 9.880298 10.411474 2.467421 2.468690 1.419685 1.421677 0.000000 6.202690 6.895133 6.834262 12.187500 10.187443 6.837039 10.442709 6.944531 8.173745 8.120296 9.351501 9.969030 9.464945 4.319280 10.132593 11.251711 11.394622 11.923194 3.857158 3.857071 2.552945 2.553553 1.517702 0.000000 7.359409 6.754966 7.243934 1.465171 8.597148 7.361259 7.163737 8.093522 6.226108 7.533592 4.908878 5.146627 6.601087 9.227435 3.722596 4.297898 2.450808 2.888881 10.061816 9.864194 11.441448 11.268421 12.009401 13.517018 0.000000 3.739555 4.848414 4.371636 7.396775 3.458392 2.074893 3.456854 1.107688 2.816865 2.194732 3.705263 3.713089 2.817761 4.158832 5.060625 5.079261 6.137573 6.151435 4.721389 4.638000 5.621002 5.550809 6.003916 7.279891 8.585492 0.000000 2.853306 4.335041 3.202224 7.779030 4.305845 2.101110 4.431585 1.106217 3.458767 2.180410 4.260990 4.338143 3.509792 2.875954 5.505672 5.643103 6.581769 6.650144 3.086261 3.719098 4.043594 4.538676 4.693806 6.017290 8.966554 1.776792 0.000000 2.888653 2.479651 4.128972 4.744518 6.105421 2.088874 5.168064 3.438696 1.102462 4.204633 2.157755 3.484826 4.129924 4.192769 2.547452 4.602150 3.960867 4.811494 5.436423 4.327643 6.562143 5.686557 6.687609 8.126176 6.176285 3.702424 4.186151 0.000000 3.732846 3.984998 4.732744 5.484868 4.686068 2.056378 3.847819 2.714352 1.110300 3.416013 2.168601 2.902154 3.094657 4.832835 3.195197 4.176853 4.402774 4.802320 5.886388 5.050976 6.960397 6.276404 7.147771 8.534419 6.776163 2.519966 3.693667 1.783461 0.000000 4.404088 5.813091 4.043449 7.560314 2.242611 3.496283 2.645015 2.160250 4.190795 1.103777 4.225388 3.487851 2.145152 5.069918 5.552362 4.456878 6.202064 5.748593 5.079536 6.073675 6.112596 6.950898 6.986007 8.253242 8.466767 2.523433 2.428625 5.229102 4.276312 0.000000 3.138166 4.464945 2.457825 6.263070 3.599745 2.839558 3.272151 2.172097 3.466086 1.105268 3.241083 2.766305 2.149547 4.261272 4.363307 3.698987 5.001811 4.737629 4.394917 5.432047 5.677349 6.503473 6.627507 8.035256 7.199335 3.092878 2.525886 4.364591 4.004504 1.796126 0.000000 4.026560 3.202166 4.682098 2.552475 6.966788 3.875938 5.710048 5.038210 2.707563 5.197312 2.178920 3.449148 4.722262 5.736256 1.094631 3.899125 2.163373 3.433073 6.849390 6.095366 8.118954 7.499357 8.421166 9.901328 4.014614 5.484430 5.852601 2.270150 3.439978 6.292639 5.053682 0.000000 6.125484 6.664729 5.660944 4.657694 3.962855 5.399415 2.700373 5.153842 4.756634 3.942610 3.437380 2.161961 2.692571 7.758136 3.899094 1.094440 3.427769 2.172873 8.214568 8.698119 9.551922 9.964941 10.367921 11.826113 4.963973 5.477692 6.043714 5.578671 4.947811 4.438823 3.965549 4.993487 0.000000 6.801345 6.776729 6.437220 2.794515 6.370721 6.451035 4.988498 6.731638 5.467702 5.809720 3.945674 3.451355 4.681192 8.649860 3.453976 2.171010 2.194793 1.093739 9.295972 9.485119 10.697839 10.859312 11.428389 12.940140 2.594042 7.162255 7.644821 5.882482 5.864783 6.559894 5.590188 4.346353 2.495146 0.000000 2.921252 4.292200 2.506117 8.622864 6.854634 4.028438 6.893747 3.904625 5.370473 4.371831 5.923573 6.199451 5.771837 2.169257 6.736632 7.240240 7.698460 7.939763 1.095215 3.451907 2.201221 3.928769 3.470648 4.751906 9.741536 4.825315 3.092242 5.697917 6.074308 4.628737 3.825855 6.865253 7.693344 8.833614 0.000000 2.954954 2.879268 4.472635 7.964113 7.992347 3.309740 7.627067 4.336788 4.114315 5.697422 5.420266 6.470213 6.512562 2.176768 5.937430 7.742464 7.310833 8.126271 3.455916 1.094211 3.929791 2.192567 3.467018 4.744405 9.393672 4.679407 4.137285 3.678974 4.570852 6.395455 5.708974 5.490348 8.583267 9.190744 4.341422 0.000000 4.998032 6.127795 4.996508 10.987769 8.612090 5.878398 8.915072 5.685483 7.323620 6.445342 8.164824 8.506178 7.915791 3.406808 9.017043 9.646721 10.093247 10.395656 2.171204 3.931860 1.096080 3.439095 2.179603 2.756835 12.173000 6.311119 4.653118 7.535228 7.851065 6.471508 6.132162 9.018583 10.078793 11.322891 2.533425 5.025831 0.000000 5.009241 5.223655 6.212933 10.466465 9.542285 5.405361 9.490719 5.988341 6.451324 7.406176 7.798843 8.698765 8.467086 3.405999 8.426025 10.021716 9.789988 10.529474 3.930300 2.169826 3.438516 1.096146 2.180936 2.756198 11.884180 6.199589 5.404149 6.142162 6.749127 7.832649 7.449932 8.009623 10.767099 11.594174 5.024847 2.520980 4.345898 0.000000 6.702836 7.303509 7.519607 12.582458 10.478646 7.114965 10.746723 7.254062 8.388557 8.546080 9.675402 10.340431 9.823878 4.842383 10.472326 11.672527 11.789029 12.354016 4.614953 4.115995 3.424916 2.725226 2.181183 1.103886 13.954607 7.438588 6.387196 8.297244 8.632895 8.681126 8.583257 10.200305 12.269418 13.399803 5.581269 4.838096 3.746369 2.524504 0.000000 6.698930 7.580634 7.134852 12.761236 10.166183 7.278107 10.561589 7.170531 8.687063 8.235614 9.805626 10.284598 9.648679 4.842618 10.674815 11.550322 11.894848 12.311559 4.108897 4.621999 2.713258 3.434739 2.180797 1.103671 14.053399 7.499493 6.158021 8.761739 9.021712 8.227227 8.153907 10.540069 12.037137 13.307608 4.837639 5.583907 2.503541 3.760498 1.787995 0.000000 6.649139 7.179302 7.232547 12.536023 11.075462 7.507425 11.256859 7.740980 8.796929 8.877786 9.928558 10.614960 10.215153 4.809910 10.597151 11.855352 11.836985 12.435486 4.349904 4.334003 3.086839 3.065344 2.171804 1.107275 13.851711 8.158883 6.840619 8.656919 9.245960 9.073586 8.690465 10.293855 12.469026 13.434272 5.200411 5.171881 3.202590 3.164609 1.779987 1.780554 0.000000 7.150572 8.254505 6.966113 8.341842 0.991156 5.758122 1.935579 4.635371 5.760306 3.708159 5.474252 4.313096 3.081203 8.011693 6.688012 4.734569 6.965909 6.107156 8.210188 8.793129 9.178861 9.697194 9.890488 11.090905 8.968955 4.283735 5.259623 6.842909 5.333160 3.218839 4.547171 7.611113 4.230600 6.647821 7.839134 8.879399 9.554275 10.424813 11.345083 11.051178 12.001107 0.000000 7.966736 7.455976 7.887451 2.134156 8.450035 7.727242 6.994969 8.356230 6.505250 7.733712 5.154436 5.217316 6.627366 9.837448 4.101619 4.236524 2.781166 2.878152 10.685036 10.458307 12.068651 11.869075 12.628595 14.141652 1.107610 8.734363 9.300634 6.546937 6.894318 8.610684 7.526554 4.521653 4.772995 2.381755 10.365973 9.964292 12.804961 12.470385 14.537176 14.655970 14.541504 8.705985 0.000000 7.357564 6.904101 6.997087 2.132795 8.516334 7.510135 7.143763 8.127796 6.530162 7.413939 5.130552 5.184150 6.562215 9.229750 4.083132 4.214344 2.769010 2.873161 9.930827 10.000398 11.328026 11.386854 12.011590 13.518679 1.107304 8.716383 8.936622 6.587057 7.163895 8.292218 6.957571 4.504562 4.747190 2.394527 9.500288 9.641416 11.981330 12.081642 14.033594 13.994096 13.836164 8.908408 1.810228 0.000000 7.953207 7.159836 7.912928 2.048149 9.642798 8.075977 8.205557 8.927558 6.928303 8.470860 5.725726 6.123427 7.597533 9.784067 4.427737 5.362655 3.326168 3.960780 10.665561 10.340177 12.019269 11.733148 12.525590 14.015852 1.099693 9.430202 9.774201 6.726707 7.504809 9.438732 8.107341 4.477859 6.059573 3.687919 10.393780 9.814014 12.777056 12.296861 14.443897 14.608532 14.285115 10.030471 1.804938 1.804859 0.000000 0.3554328 0.1089399 0.0902293 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= 277 277 278 278 278 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 95850 LenC2= 15437 LenP2D= 47090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.69D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 45 MxSgA2= 45. 1 Closed 1 0 1 -1503.91933503770 -1503.89551875298 0.023816284720 -1504.34365209196 -0.448133338986 -1504.42938993488 -0.085737842919 -1504.56379830669 -0.134408371813 -1504.57025883221 -0.006460525513 -1504.57206393488 -0.001805102671 -1504.57258334305 -0.000519408174 -1504.57260101231 -0.000017669260 -1504.57260431655 -0.000003304242 -1504.57267796652 -0.000073649970 -1504.57268526864 -0.000007302113 -1504.57268150741 0.000003761227 -1504.57268571084 -0.000004203429 -1504.57268584718 -0.000000136344 -1504.57268584797 -0.000000000789 -1504.57268584812 -0.000000000147 -1504.57268584818 -0.000000000060 -1504.57268585 18 1.500333488753e+03 -8.362591485438e+03 2.940644048969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 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. 1.09552935e+00 -9.00555213e-01 4.09441849e-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 43 44 45 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047191364 -0.073446386 0.076910431 -0.058646257 0.163976864 0.053413144 -0.038149302 -0.057914090 -0.167990135 -0.002212199 0.011899490 0.001442462 0.010544185 -0.046129931 0.007888100 -0.014134814 -0.035482140 0.037389910 -0.032812364 0.021803304 0.004369881 0.017001122 -0.000980854 0.002959968 0.001175591 0.014525551 0.012939389 0.001338280 -0.009375918 -0.017634047 0.005265389 0.004500811 0.002805694 -0.003349842 -0.011319640 0.001152866 0.006579370 0.010226299 -0.006936829 0.059525231 -0.005796626 0.005779858 -0.001386945 -0.002018071 -0.002249016 -0.001855381 -0.006974703 -0.001858364 0.007482616 0.005656174 0.007687713 -0.004261119 0.001577869 -0.002369391 -0.010526578 -0.007084594 -0.014815355 -0.009464994 0.008212247 0.011899620 0.002378215 0.001047710 0.001052811 -0.001298419 0.001066448 0.000582961 0.006178696 -0.003122883 -0.000264950 0.013655250 -0.000601471 0.001448689 0.003860393 0.011943797 0.005978981 0.000899241 0.005893141 -0.004567924 -0.003557033 0.001365108 0.000228280 -0.003471513 -0.008344866 -0.005423314 0.007694137 0.000576438 -0.005668785 -0.000448861 0.001079810 0.005679885 -0.000526007 -0.002231655 0.010133980 -0.000284194 0.001038910 0.000900007 0.000716058 -0.002162094 -0.000223397 -0.005588429 0.000617087 -0.003723391 -0.001479309 0.000910174 0.001501788 -0.001648879 -0.000199124 -0.000217950 0.002813742 -0.002247973 -0.003010056 0.002249733 0.001328025 0.003954456 -0.000135015 0.000789010 0.003682779 0.000331468 -0.002496494 -0.002795783 0.002281310 0.002979465 -0.001274913 0.013658691 0.010508536 -0.007028238 -0.008550910 -0.004203388 -0.000521509 -0.002147147 -0.001934196 -0.008571719 -0.006884572 0.000544828 -0.004638586 0.167990135 0.026418396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1504.65292062369 -1504.65295205707 -0.000031433384 -1504.65292589864 0.000026158435 -1504.65295464280 -0.000028744158 -1504.65295595653 -0.000001313735 -1504.65295602892 -0.000000072389 -1504.65295604529 -0.000000016374 -1504.65295604583 -0.000000000541 -1504.65295604588 -0.000000000050 -1504.65295604591 -0.000000000022 -1504.65295605 10 1.498266299898e+03 -8.204429418271e+03 2.863092698652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.291782 -18.795327 -18.791841 -18.759296 -18.758452 -14.044589 -14.036894 -9.964108 -9.957379 -9.949553 -9.945137 -9.943381 -9.941266 -9.939727 -9.935393 -9.933975 -9.927683 -9.927436 -9.918168 -9.913043 -9.908482 -9.907066 -9.905860 -9.900281 -9.900041 -7.882706 -5.902531 -5.901037 -5.899782 -0.971773 -0.967798 -0.966311 -0.871860 -0.848134 -0.807826 -0.805113 -0.772623 -0.732837 -0.706432 -0.701249 -0.691338 -0.686011 -0.663389 -0.636172 -0.625130 -0.609586 -0.575022 -0.569702 -0.553838 -0.542380 -0.524100 -0.500525 -0.486145 -0.471795 -0.465367 -0.442421 -0.432634 -0.432445 -0.431241 -0.424840 -0.418758 -0.411548 -0.408183 -0.399770 -0.397318 -0.390957 -0.389048 -0.387982 -0.383396 -0.377204 -0.370491 -0.360160 -0.357181 -0.342697 -0.338555 -0.335664 -0.332309 -0.329468 -0.327998 -0.322591 -0.317029 -0.314622 -0.278879 -0.276018 -0.255262 -0.250109 -0.247768 -0.241260 -0.235384 -0.232470 -0.228253 -0.223315 -0.220001 -0.201830 -0.186836 -0.086234 -0.074304 -0.061289 -0.059984 -0.037860 -0.014976 -0.010292 0.000497 0.018305 0.024329 0.045508 0.073815 0.074687 0.079585 0.086855 0.092592 0.098380 0.103620 0.106955 0.115829 0.117557 0.122955 0.131097 0.136349 0.140395 0.141864 0.147433 0.149853 0.152667 0.160122 0.167469 0.169260 0.169984 0.172017 0.177491 0.181342 0.184063 0.188013 0.200495 0.202494 0.210875 0.214634 0.226154 0.233336 0.234273 0.246470 0.251217 0.255629 0.267687 0.272257 0.286256 0.290420 0.294776 0.297934 0.302558 0.304463 0.313216 0.316651 0.320312 0.326858 0.333335 0.335661 0.339930 0.342392 0.349806 0.353427 0.355856 0.360262 0.365860 0.368587 0.373865 0.376620 0.387346 0.388831 0.393008 0.399664 0.401015 0.409283 0.411766 0.414955 0.417205 0.428712 0.438432 0.447273 0.453185 0.462640 0.474744 0.476379 0.479859 0.493658 0.495198 0.503680 0.516214 0.520578 0.533500 0.537351 0.559420 0.570081 0.575797 0.592736 0.599664 0.603581 0.606018 0.611942 0.614559 0.621725 0.636244 0.648018 0.651762 0.669158 0.691424 0.699995 0.708066 0.720185 0.725484 0.730304 0.742243 0.758143 0.760889 0.786569 0.788390 0.799891 0.811106 0.824314 0.834851 0.847772 0.862384 0.867635 0.874941 0.879132 0.900028 0.901998 0.915438 0.935400 0.954437 0.962812 0.977969 0.983840 0.995305 1.010277 1.020316 1.024931 1.037644 1.041961 1.048602 1.064663 1.068564 1.075864 1.085041 1.088396 1.106202 1.136662 1.157258 1.162930 1.170682 1.173360 1.191139 1.200681 1.227174 1.251209 1.257012 1.280522 1.308635 1.349243 1.355876 1.361014 1.404659 1.438082 1.463477 1.494907 1.517214 1.604367 1.613388 1.788296 5.092836 5.156545 5.197104 7.433827 22.277751 22.298966 22.510023 22.513742 22.514809 22.554071 22.564572 22.588827 22.595213 22.612113 22.636281 22.652261 22.681233 22.686005 22.710617 22.727477 22.760316 22.802818 31.471865 31.492456 41.445513 41.452365 41.460318 41.559247 191.679597 121.098149 29.118589 29.116414 29.118723 29.118758 22.047782 22.048086 15.956618 15.953282 15.958291 15.958214 15.953249 15.956791 15.956734 15.954590 15.954485 15.954967 15.955049 15.954434 15.953148 15.955979 15.954171 15.954281 15.955201 15.952992 18.407517 17.469690 17.475443 17.476965 2.483392 2.540923 2.545083 2.841905 1.865802 1.571652 1.949785 1.682725 1.678527 1.553072 1.622689 1.802855 1.649870 1.889399 1.657742 1.674769 1.905453 1.482826 1.716329 1.502402 1.552588 1.573452 1.537868 1.535787 1.553100 1.592283 1.372385 1.491074 1.423506 1.565117 1.638733 1.504369 1.171009 1.393281 1.179425 1.558916 1.049514 2.087439 1.459490 1.403791 1.460899 1.356846 1.382280 1.212322 1.222918 1.399262 1.540816 1.328068 1.464499 1.400263 1.356528 1.549011 1.569528 2.077969 1.563992 1.773350 1.335423 1.648304 1.770044 2.188651 2.303965 1.925002 1.988684 1.590454 1.953763 1.821390 2.973614 2.009133 1.402011 1.898633 1.452786 2.325141 2.177142 2.735163 2.831990 2.523884 1.918749 1.851567 1.698181 1.157844 1.589767 1.231961 1.226145 1.265168 1.409040 1.691335 1.173786 1.131482 1.453714 1.503999 1.299929 1.319109 1.234563 1.465600 1.238801 1.265520 1.130561 1.697388 1.206602 1.378886 1.248472 1.552142 1.523847 1.051724 1.595285 1.319451 1.166277 1.471958 1.440296 1.177778 1.338534 1.173009 1.163384 1.679398 1.659828 1.329037 1.772234 1.514731 1.367192 1.552086 1.629995 1.857079 1.665232 1.972838 1.745654 1.665967 1.948273 1.562741 1.825214 1.773498 1.686101 1.697507 1.827677 1.753120 2.166227 1.843224 2.072570 1.798825 2.070811 2.088546 2.080371 1.943815 2.158495 1.849114 1.755655 1.642491 1.955991 1.910259 1.884729 2.116223 2.026159 1.956716 2.192471 1.968976 1.739193 1.976614 2.168328 2.085157 2.159087 2.366476 2.196171 2.209556 2.040846 2.050353 2.385406 2.391433 2.618747 3.076577 2.657793 2.505120 2.758939 2.919804 2.419817 2.254898 2.138621 2.148443 2.339221 2.470285 2.306789 2.459771 2.448205 2.498373 2.286067 2.412452 2.480757 2.530304 2.697762 2.646414 2.530944 2.591729 2.522425 2.799808 2.799132 2.846013 2.978018 2.974988 2.779162 2.677268 2.786980 2.955910 2.928018 2.899138 2.941123 3.051645 2.959927 2.839788 3.056332 3.030852 2.897352 2.896880 2.547481 2.801601 2.740763 2.714073 2.855964 2.880480 2.867231 2.794628 2.745316 2.902837 2.846854 2.816051 2.885285 2.750193 2.893173 2.794120 2.567392 2.962078 3.020733 3.388674 2.930753 3.319334 3.777539 3.327174 3.223397 3.403438 4.223544 4.625635 4.645472 5.377132 13.870200 13.840733 13.846528 29.765813 57.407704 57.412188 57.411964 57.392030 57.410463 57.408242 57.404612 57.406723 57.402228 57.405152 57.384020 57.396497 57.385193 57.395053 57.400626 57.397745 57.383499 57.386991 80.071358 80.064382 105.852472 105.853006 105.851906 105.841654 495.445206 1.498266299898D+03 PT7314.200S 2018-03-29T14:59:43.000+02:00 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 37 38 39 40 41 42 43 44 45 S O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.100643 -0.549137 -0.554288 -0.257307 -0.417194 -0.361027 -0.044369 -0.417706 -0.613193 -0.506959 0.404586 0.286848 -0.038872 -0.067062 -0.570287 -0.379715 0.349631 -0.396433 -0.272329 -0.213078 -0.380202 -0.380393 0.483460 -0.816527 -0.539509 0.247849 0.247143 0.263699 0.244084 0.243835 0.294407 0.279990 0.254567 0.248088 0.287222 0.267526 0.249175 0.248510 0.231557 0.231743 0.245356 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-0.04747 0.08833 0.00163 -0.04005 -0.05862 -0.14186 -0.33187 -0.00712 0.00996 0.00322 -0.00989 -0.00508 -0.02435 -0.02206 -0.11980 -0.00473 -0.00075 0.02154 0.00341 0.00180 0.00406 0.00066 0.01380 0.00347 -0.00675 -0.02877 -0.05085 -0.00080 0.05090 0.00653 0.00460 -0.00539 0.00310 0.00396 -0.00939 -0.00219 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74107 1.22732 0.97858 1.00426 1.14185 0.60345 1.79784 1.79652 1.79556 0.20959 0.20892 0.20902 0.70421 0.69549 0.68397 0.52872 0.36890 0.37366 1.13286 0.85889 0.97969 1.01796 1.20644 0.87021 1.18528 0.48454 0.31497 0.47857 1.13285 0.85891 0.97854 1.01370 1.23435 1.16387 0.86304 0.50053 0.47299 0.30915 1.13233 0.85935 0.94620 0.90096 1.07038 1.11261 1.24536 0.24473 0.33031 0.41894 1.13252 0.85926 0.96321 0.93572 1.12420 0.93493 1.31693 0.39882 0.23850 0.53707 1.15976 0.83047 0.85431 0.79955 1.03276 0.89837 0.97068 0.27160 0.12773 0.33598 1.16029 0.82969 0.93244 0.83058 1.02518 0.80594 0.90686 0.24503 0.05282 0.29329 1.17435 0.81417 0.73460 0.63565 0.92729 0.76671 0.92945 0.17314 0.07013 0.19720 1.17429 0.81410 0.72725 0.73402 0.78861 0.97282 0.88837 0.06619 0.29535 0.16294 1.17420 0.81414 0.72011 0.68423 0.84254 0.95471 0.90068 0.05960 0.19364 0.16061 1.17439 0.81384 0.75333 0.42576 0.86386 0.91039 0.80908 -0.02078 -0.21797 0.09252 1.17430 0.81384 0.74810 0.46366 0.89330 0.88431 0.84166 -0.06933 -0.13369 0.12348 1.17442 0.81383 0.76761 0.41639 0.90345 0.87750 0.77095 0.05119 -0.03096 0.22139 1.17445 0.81390 0.74961 0.56958 0.77985 0.87060 0.92207 -0.05560 0.20350 -0.00892 1.17433 0.81396 0.74924 0.57694 0.87677 0.94032 0.81622 0.17086 0.19604 0.23956 1.17440 0.81394 0.75297 0.57135 0.87566 0.93453 0.79723 0.07844 0.17229 0.20731 1.17447 0.81398 0.77724 0.31673 0.88153 0.80495 0.84144 -0.04522 -0.02807 0.12037 1.17431 0.81410 0.74511 0.54104 0.90866 0.89788 0.83400 0.18498 0.02691 0.24853 1.17439 0.81403 0.75503 0.54762 0.91689 0.79192 0.90429 -0.00825 0.19597 0.18384 1.17439 0.81403 0.75704 0.53321 0.92690 0.79984 0.88391 0.04402 0.19350 0.10642 1.17440 0.81406 0.75281 0.55289 0.91168 0.81056 0.88708 0.10366 0.22502 0.13697 1.17440 0.81406 0.75341 0.55197 0.90737 0.80592 0.89566 0.06251 0.21110 0.18607 1.17446 0.81405 0.76275 0.38847 0.90557 0.78154 0.87173 -0.11972 0.09265 -0.12169 1.17419 0.81433 0.72353 0.73301 0.86860 0.93110 0.93492 0.14012 0.23678 0.24298 1.17435 0.81432 0.74852 0.68727 0.75535 0.97865 0.90127 0.08858 0.23065 0.15736 0.50925 0.24126 0.51313 0.23471 0.50972 0.20923 0.50540 0.24448 0.50608 0.23775 0.50335 0.21518 0.50980 0.21650 0.51423 0.22981 0.51525 0.24076 0.50573 0.19907 0.50869 0.21571 0.51439 0.24194 0.51434 0.24293 0.50923 0.26104 0.50951 0.26095 0.50539 0.25011 0.48547 0.14647 0.51181 0.26845 0.51139 0.26435 0.51289 0.24078 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 43 44 45 S O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.931067 -0.529395 -0.527914 -0.261179 -0.441156 -0.281215 -0.082124 -0.422699 -0.623922 -0.504465 0.395584 0.260377 0.034216 -0.019035 -0.554233 -0.378108 0.342588 -0.375519 -0.275752 -0.233268 -0.369128 -0.362478 0.450171 -0.799562 -0.536322 0.249483 0.252165 0.281044 0.250117 0.256179 0.281471 0.273701 0.255952 0.243985 0.295192 0.275604 0.243663 0.242735 0.229731 0.229548 0.244500 0.368063 0.219741 0.224265 0.246333 0.00000 8.62011017e-01 -1.00873093e+00 6.51234536e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1910 -2.5639 1.6553 3.7569 -100.1271 -154.8213 -152.4972 -2.8139 11.3624 2.1469 35.6881 -19.0061 -16.6820 -2.8139 11.3624 2.1469 56.2276 -119.3630 -66.5818 -33.7290 50.9550 -76.3756 15.1519 -8.0705 -16.5881 33.1938 -9216.7582 -2621.0308 -838.3744 -465.0668 151.5668 -16.0965 -48.3226 -292.4754 84.9220 -2265.6456 -2003.5377 -607.5793 19.9179 -76.1640 -49.0322 0 -1504.652956 7.803E-9 7.346E-5 26.5332447,-14.1305934,-12.4026513,-2.0920582,8.4476417,1.5962039 C01 [X(C18H20N2O4S1)] 0.862011 -1.0087309 0.6512345 @ -0.000244709 0.000092265 -0.000254144 0.000002459 -0.000031285 0.000006057 0.000033944 0.000069814 0.000113649 -0.000026379 -0.000006973 -0.000005644 0.000153713 -0.000135897 -0.000052164 -0.000021120 -0.000111317 0.000128942 -0.000054639 0.000241022 0.000058385 0.000005340 0.000129946 0.000077514 0.000017021 -0.000059712 -0.000060897 -0.000116864 -0.000015659 -0.000111471 -0.000011131 0.000009936 -0.000001276 -0.000099962 0.000066210 -0.000119713 0.000035993 -0.000109217 0.000113550 0.000431085 -0.000076073 0.000064631 0.000025161 0.000044058 0.000034296 0.000105169 -0.000047587 0.000028794 -0.000022008 -0.000127986 -0.000034496 -0.000038171 0.000110584 -0.000000479 -0.000164947 0.000019497 0.000018160 -0.000107491 0.000022986 -0.000033809 0.000090829 -0.000025045 0.000023555 0.000061423 0.000013568 0.000013328 -0.000067753 0.000000965 -0.000027377 -0.000023559 0.000004819 -0.000006868 0.000009950 -0.000042323 -0.000011728 -0.000003843 -0.000034845 -0.000033815 0.000025316 -0.000020739 -0.000002944 0.000008349 0.000021029 0.000023581 -0.000031213 0.000013569 0.000003527 0.000004957 -0.000005699 -0.000012897 0.000014070 -0.000001962 0.000013989 -0.000005332 -0.000015385 -0.000004401 -0.000011805 0.000009294 -0.000005980 0.000014222 0.000005728 0.000010371 0.000022707 0.000007088 -0.000006283 0.000003324 -0.000003581 -0.000001527 -0.000010006 0.000007920 0.000014713 -0.000000142 -0.000009615 -0.000012964 0.000006501 -0.000025433 -0.000004310 0.000006370 0.000014916 0.000004187 -0.000006703 0.000000967 0.000024451 -0.000049619 -0.000039048 -0.000002444 0.000023897 0.000017565 -0.000000473 0.000004002 0.000015216 0.000024250 0.000011595 0.000006419 0.000008178 340.26859999999976 AuxInfo=1/0/N:24,25,21,22,18,19,20,16,10,8,15,9,23,11,17,14,12,13,7,6,5,2,3,4,1/E:(3,4)(6,7)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:45SO1O1OONN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s6;s6;s8;s9;s11;s7s10s12;s1;s11;s12;s4s15;s16s17;s14;s14;s19;s20;s21s22;s23;s4;s8;s8;s9;s9;s10;s10;s15;s16;s18;s19;s20;s21;s22;s24;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000284665 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H20N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.26859999999976 0 1 AuxInfo=1/0/N:24,25,21,22,18,19,20,16,10,8,15,9,23,11,17,14,12,13,7,6,5,2,3,4,1/E:(3,4)(6,7)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:45SO1O1OONN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s6;s6;s8;s9;s11;s7s10s12;s1;s11;s12;s4s15;s16s17;s14;s14;s19;s20;s21s22;s23;s4;s8;s8;s9;s9;s10;s10;s15;s16;s18;s19;s20;s21;s22;s24;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5763.inp" -scrdir="/scratch/" chk=000284665-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 000284665 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000441 0.000086 0.175819 0.025813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.016619e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2338.4174787846 298 692 298 95 95 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 45 45 45 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 0 0 0 340.26859999999976 AuxInfo=1/0/N:24,25,21,22,18,19,20,16,10,8,15,9,23,11,17,14,12,13,7,6,5,2,3,4,1/E:(3,4)(6,7)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:45SO1O1OONN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s6;s6;s8;s9;s11;s7s10s12;s1;s11;s12;s4s15;s16s17;s14;s14;s19;s20;s21s22;s23;s4;s8;s8;s9;s9;s10;s10;s15;s16;s18;s19;s20;s21;s22;s24;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629878 0.000000 1.638683 2.843498 0.000000 6.075152 5.392022 6.169742 0.000000 6.202135 7.364969 6.006521 7.870001 0.000000 1.887287 2.781349 2.960310 6.047557 4.871378 0.000000 5.671128 6.595387 5.543968 6.448952 1.477794 4.346363 0.000000 2.820529 4.107661 3.276652 6.911030 3.699480 1.483753 3.554006 0.000000 2.799440 2.987056 3.783691 4.884494 5.007347 1.488599 4.099228 2.552448 0.000000 3.533839 4.828472 3.303811 6.551531 2.734807 2.599861 2.523017 1.554225 3.175969 0.000000 3.442169 3.578343 3.848904 3.692366 4.794570 2.620639 3.584930 3.288788 1.531730 3.166299 0.000000 4.231403 4.748240 4.196871 4.236938 3.695909 3.307974 2.381063 3.344530 2.603452 2.597330 1.431071 0.000000 4.381014 5.318721 4.262309 5.726051 2.312447 3.205249 1.322680 2.580052 3.054480 1.517915 2.550082 1.492076 0.000000 1.884540 2.870195 2.824753 7.919575 7.044099 2.888849 6.849082 3.429490 4.171018 4.505590 5.147463 5.853722 5.665145 0.000000 4.065713 3.663182 4.452102 2.380035 6.076254 3.704841 4.762511 4.606742 2.513561 4.484983 1.408052 2.449489 3.826374 5.871556 0.000000 5.354068 5.720935 5.065562 3.752108 4.319657 4.673395 2.929587 4.700700 3.876393 3.721391 2.451760 1.414883 2.511466 7.074728 2.804764 0.000000 5.226971 4.867893 5.274922 1.400960 6.472677 4.969327 5.061223 5.670231 3.833047 5.214849 2.460336 2.839883 4.329316 7.089902 1.417311 2.433444 0.000000 5.795355 5.793334 5.562570 2.495735 5.721484 5.374119 4.305673 5.717857 4.374849 4.912915 2.852082 2.469082 3.821008 7.635412 2.452982 1.410865 1.415445 0.000000 2.827051 4.037536 3.026766 8.843602 7.229411 3.856691 7.250554 3.933367 5.246026 4.758690 6.053266 6.515462 6.122161 1.403219 6.855951 7.670915 7.958077 8.337636 0.000000 2.839682 3.235917 4.113952 8.477092 7.866835 3.442213 7.655999 4.182603 4.549569 5.498011 5.773401 6.659627 6.529406 1.404201 6.415068 7.940647 7.740487 8.433520 2.471814 0.000000 4.142478 5.186784 4.429707 10.198671 8.222498 5.011032 8.398410 5.006899 6.429553 5.938667 7.366217 7.837917 7.345395 2.411168 8.185903 9.032279 9.331413 9.729574 1.412975 2.835786 0.000000 4.149339 4.595715 5.223484 9.884513 8.781152 4.701525 8.745849 5.201587 5.879990 6.538444 7.139049 7.955421 7.683143 2.409968 7.822907 9.258514 9.147056 9.809462 2.834156 1.411561 2.444586 0.000000 4.685691 5.434151 5.372145 10.685022 8.959294 5.378964 9.097959 5.572001 6.717872 6.747418 7.856444 8.494379 8.061790 2.801807 8.628029 9.765410 9.880298 10.411474 2.467420 2.468690 1.419685 1.421678 0.000000 6.202690 6.895133 6.834262 12.187501 10.187443 6.837040 10.442709 6.944531 8.173745 8.120296 9.351501 9.969030 9.464945 4.319279 10.132593 11.251711 11.394622 11.923194 3.857158 3.857071 2.552945 2.553553 1.517702 0.000000 7.359409 6.754967 7.243934 1.465172 8.597148 7.361259 7.163736 8.093522 6.226108 7.533593 4.908878 5.146628 6.601087 9.227436 3.722597 4.297898 2.450808 2.888881 10.061817 9.864195 11.441448 11.268421 12.009402 13.517019 0.000000 3.739555 4.848413 4.371636 7.396776 3.458392 2.074893 3.456855 1.107688 2.816864 2.194732 3.705262 3.713089 2.817761 4.158832 5.060625 5.079260 6.137573 6.151435 4.721389 4.638000 5.621003 5.550809 6.003917 7.279891 8.585492 0.000000 2.853306 4.335041 3.202224 7.779030 4.305846 2.101111 4.431586 1.106218 3.458767 2.180410 4.260990 4.338143 3.509792 2.875954 5.505672 5.643103 6.581769 6.650144 3.086261 3.719098 4.043594 4.538675 4.693806 6.017290 8.966555 1.776793 0.000000 2.888653 2.479650 4.128972 4.744518 6.105422 2.088874 5.168064 3.438696 1.102462 4.204633 2.157755 3.484826 4.129925 4.192770 2.547452 4.602150 3.960867 4.811494 5.436422 4.327644 6.562143 5.686557 6.687609 8.126176 6.176286 3.702424 4.186152 0.000000 3.732846 3.984998 4.732743 5.484868 4.686068 2.056378 3.847819 2.714351 1.110300 3.416013 2.168600 2.902154 3.094656 4.832835 3.195197 4.176852 4.402774 4.802319 5.886388 5.050977 6.960397 6.276404 7.147771 8.534419 6.776163 2.519966 3.693667 1.783461 0.000000 4.404088 5.813091 4.043449 7.560314 2.242611 3.496284 2.645015 2.160250 4.190795 1.103777 4.225388 3.487852 2.145152 5.069919 5.552362 4.456879 6.202065 5.748593 5.079536 6.073675 6.112596 6.950898 6.986007 8.253242 8.466768 2.523433 2.428625 5.229102 4.276312 0.000000 3.138166 4.464945 2.457825 6.263069 3.599745 2.839558 3.272150 2.172096 3.466085 1.105268 3.241082 2.766304 2.149547 4.261273 4.363306 3.698987 5.001810 4.737628 4.394917 5.432047 5.677349 6.503472 6.627507 8.035256 7.199335 3.092878 2.525887 4.364590 4.004503 1.796126 0.000000 4.026560 3.202166 4.682098 2.552475 6.966788 3.875938 5.710047 5.038209 2.707563 5.197312 2.178920 3.449148 4.722262 5.736256 1.094631 3.899124 2.163373 3.433073 6.849390 6.095366 8.118954 7.499357 8.421166 9.901328 4.014615 5.484430 5.852601 2.270150 3.439978 6.292639 5.053681 0.000000 6.125484 6.664730 5.660944 4.657694 3.962855 5.399415 2.700373 5.153842 4.756634 3.942610 3.437379 2.161961 2.692571 7.758136 3.899093 1.094440 3.427770 2.172873 8.214568 8.698119 9.551922 9.964941 10.367921 11.826113 4.963973 5.477692 6.043715 5.578670 4.947811 4.438824 3.965549 4.993487 0.000000 6.801345 6.776729 6.437220 2.794514 6.370721 6.451035 4.988497 6.731638 5.467702 5.809720 3.945674 3.451355 4.681192 8.649861 3.453976 2.171010 2.194793 1.093739 9.295971 9.485118 10.697839 10.859312 11.428389 12.940139 2.594041 7.162255 7.644821 5.882481 5.864783 6.559895 5.590187 4.346353 2.495146 0.000000 2.921252 4.292200 2.506117 8.622864 6.854634 4.028438 6.893747 3.904624 5.370473 4.371830 5.923573 6.199451 5.771837 2.169257 6.736632 7.240240 7.698460 7.939763 1.095215 3.451906 2.201221 3.928768 3.470648 4.751906 9.741536 4.825315 3.092242 5.697916 6.074308 4.628737 3.825855 6.865253 7.693344 8.833614 0.000000 2.954954 2.879267 4.472634 7.964113 7.992348 3.309740 7.627068 4.336788 4.114316 5.697422 5.420266 6.470213 6.512563 2.176767 5.937431 7.742464 7.310833 8.126272 3.455916 1.094212 3.929791 2.192566 3.467018 4.744405 9.393673 4.679407 4.137286 3.678974 4.570853 6.395455 5.708974 5.490348 8.583267 9.190744 4.341422 0.000000 4.998031 6.127794 4.996508 10.987769 8.612090 5.878398 8.915072 5.685483 7.323620 6.445341 8.164824 8.506177 7.915791 3.406807 9.017042 9.646721 10.093247 10.395656 2.171203 3.931859 1.096079 3.439095 2.179603 2.756835 12.173000 6.311118 4.653118 7.535228 7.851065 6.471507 6.132162 9.018583 10.078793 11.322891 2.533425 5.025831 0.000000 5.009241 5.223654 6.212932 10.466465 9.542285 5.405361 9.490719 5.988341 6.451324 7.406176 7.798844 8.698764 8.467086 3.405998 8.426025 10.021716 9.789988 10.529475 3.930299 2.169826 3.438516 1.096146 2.180936 2.756197 11.884181 6.199589 5.404149 6.142162 6.749127 7.832649 7.449932 8.009623 10.767099 11.594174 5.024847 2.520980 4.345898 0.000000 6.702836 7.303509 7.519608 12.582458 10.478646 7.114965 10.746723 7.254063 8.388558 8.546080 9.675402 10.340432 9.823879 4.842383 10.472326 11.672527 11.789029 12.354016 4.614953 4.115995 3.424916 2.725226 2.181183 1.103886 13.954608 7.438588 6.387196 8.297244 8.632896 8.681126 8.583257 10.200305 12.269418 13.399802 5.581269 4.838096 3.746370 2.524504 0.000000 6.698930 7.580633 7.134852 12.761236 10.166183 7.278107 10.561589 7.170531 8.687063 8.235614 9.805627 10.284598 9.648680 4.842617 10.674814 11.550322 11.894848 12.311559 4.108897 4.621998 2.713258 3.434739 2.180797 1.103671 14.053399 7.499493 6.158021 8.761739 9.021712 8.227227 8.153907 10.540069 12.037137 13.307608 4.837639 5.583907 2.503542 3.760497 1.787995 0.000000 6.649139 7.179301 7.232547 12.536023 11.075462 7.507425 11.256858 7.740980 8.796929 8.877786 9.928558 10.614960 10.215154 4.809909 10.597150 11.855352 11.836985 12.435486 4.349903 4.334002 3.086839 3.065344 2.171803 1.107275 13.851711 8.158883 6.840619 8.656918 9.245960 9.073585 8.690464 10.293855 12.469025 13.434272 5.200410 5.171881 3.202589 3.164609 1.779987 1.780554 0.000000 7.150573 8.254506 6.966114 8.341842 0.991157 5.758123 1.935580 4.635372 5.760306 3.708160 5.474252 4.313097 3.081203 8.011694 6.688012 4.734569 6.965910 6.107157 8.210189 8.793130 9.178862 9.697194 9.890489 11.090906 8.968955 4.283736 5.259624 6.842909 5.333160 3.218840 4.547172 7.611113 4.230601 6.647822 7.839134 8.879400 9.554275 10.424814 11.345084 11.051178 12.001107 0.000000 7.966736 7.455977 7.887451 2.134156 8.450035 7.727241 6.994968 8.356229 6.505250 7.733713 5.154436 5.217316 6.627366 9.837449 4.101619 4.236524 2.781166 2.878152 10.685036 10.458307 12.068651 11.869075 12.628595 14.141652 1.107610 8.734363 9.300634 6.546937 6.894318 8.610684 7.526553 4.521653 4.772995 2.381755 10.365972 9.964292 12.804961 12.470385 14.537176 14.655970 14.541503 8.705985 0.000000 7.357564 6.904102 6.997087 2.132794 8.516334 7.510134 7.143762 8.127795 6.530162 7.413939 5.130553 5.184150 6.562215 9.229750 4.083132 4.214344 2.769010 2.873160 9.930828 10.000398 11.328026 11.386853 12.011590 13.518680 1.107303 8.716383 8.936622 6.587057 7.163895 8.292218 6.957571 4.504562 4.747190 2.394526 9.500288 9.641416 11.981330 12.081642 14.033594 13.994096 13.836164 8.908408 1.810227 0.000000 7.953207 7.159837 7.912928 2.048149 9.642798 8.075977 8.205557 8.927558 6.928302 8.470860 5.725726 6.123427 7.597532 9.784068 4.427737 5.362654 3.326168 3.960780 10.665561 10.340177 12.019270 11.733148 12.525590 14.015852 1.099693 9.430202 9.774201 6.726707 7.504809 9.438732 8.107340 4.477860 6.059572 3.687918 10.393780 9.814014 12.777056 12.296861 14.443897 14.608532 14.285115 10.030471 1.804938 1.804859 0.000000 C18H20N2O4S 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 0 0 0 340.26859999999976 AuxInfo=1/0/N:24,25,21,22,18,19,20,16,10,8,15,9,23,11,17,14,12,13,7,6,5,2,3,4,1/E:(3,4)(6,7)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1/rA:45SO1O1OONN2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s5;s6;s6;s8;s9;s11;s7s10s12;s1;s11;s12;s4s15;s16s17;s14;s14;s19;s20;s21s22;s23;s4;s8;s8;s9;s9;s10;s10;s15;s16;s18;s19;s20;s21;s22;s24;s24;s24;s5;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3554328 0.1089399 0.0902293 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= 18915 NPrTT= 95850 LenC2= 15437 LenP2D= 47090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.69D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 45 MxSgA2= 45. 1 Closed 1 0 1 -1503.96073119917 -1503.46135944938 0.499371749788 -1503.63634862561 -0.174989176230 -1503.86381217369 -0.227463548080 -1504.54256818947 -0.678756015776 -1504.49026006210 0.052308127364 -1504.56747849186 -0.077218429762 -1504.65166229919 -0.084183807326 -1504.65169445770 -0.000032158513 -1504.65303936520 -0.001344907500 -1504.65308683514 -0.000047469941 -1504.65309594811 -0.000009112971 -1504.65291258967 0.000183358448 -1504.65292034686 -0.000007757191 -1504.65291653706 0.000003809797 -1504.65292063134 -0.000004094284 -1504.65292079426 -0.000000162914 -1504.65292080081 -0.000000006557 -1504.65292080165 -0.000000000831 -1504.65292080173 -0.000000000085 -1504.65292080171 0.000000000019 -1504.65292080 21 1.498266559524e+03 -8.204430189806e+03 2.863093230696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 402653184 MDV= 402469807 LenX= 402469807 LenY= 402380562 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652432 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= 700000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 6.38D+02 1.49D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 2.95D+02 3.60D+00. 135 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.13D+00 1.35D-01. 135 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 6.00D-04 1.88D-03. 105 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.00D-07 1.71D-05. 13 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 7.02D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 3.09D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 661 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.978 22.042 259.002 -11.138 13.487 176.195 525.272 50.729 563.211 -33.199 56.660 415.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7926.600S 2018-03-29T15:32:57.000+02:00 -88.29178 -18.79533 -18.79183 -18.75928 -18.75844 -14.04459 -14.03690 -9.96410 -9.95738 -9.94955 -9.94514 -9.94337 -9.94127 -9.93972 -9.93539 -9.93397 -9.92768 -9.92744 -9.91816 -9.91303 -9.90848 -9.90705 -9.90585 -9.90029 -9.90003 -7.88270 -5.90253 -5.90103 -5.89978 -0.97177 -0.96779 -0.96631 -0.87185 -0.84813 -0.80782 -0.80511 -0.77261 -0.73284 -0.70643 -0.70125 -0.69134 -0.68601 -0.66339 -0.63617 -0.62513 -0.60959 -0.57502 -0.56970 -0.55383 -0.54238 -0.52410 -0.50052 -0.48614 -0.47179 -0.46537 -0.44242 -0.43263 -0.43244 -0.43124 -0.42484 -0.41875 -0.41154 -0.40818 -0.39977 -0.39732 -0.39096 -0.38905 -0.38798 -0.38339 -0.37720 -0.37049 -0.36016 -0.35718 -0.34269 -0.33855 -0.33566 -0.33231 -0.32946 -0.32800 -0.32259 -0.31703 -0.31462 -0.27887 -0.27601 -0.25526 -0.25011 -0.24776 -0.24126 -0.23538 -0.23246 -0.22825 -0.22332 -0.22000 -0.20183 -0.18684 -0.08623 -0.07430 -0.06129 -0.05998 -0.03786 -0.01497 -0.01029 0.00050 0.01830 0.02433 0.04552 0.07381 0.07469 0.07959 0.08686 0.09259 0.09838 0.10362 0.10697 0.11583 0.11756 0.12296 0.13110 0.13636 0.14040 0.14186 0.14743 0.14986 0.15267 0.16012 0.16747 0.16927 0.16999 0.17203 0.17749 0.18136 0.18407 0.18801 0.20050 0.20249 0.21089 0.21465 0.22615 0.23334 0.23428 0.24649 0.25122 0.25566 0.26768 0.27226 0.28629 0.29045 0.29479 0.29797 0.30257 0.30449 0.31324 0.31667 0.32033 0.32686 0.33334 0.33568 0.33994 0.34239 0.34980 0.35344 0.35586 0.36028 0.36586 0.36859 0.37387 0.37662 0.38739 0.38885 0.39303 0.39970 0.40101 0.40929 0.41178 0.41496 0.41720 0.42876 0.43845 0.44727 0.45320 0.46265 0.47475 0.47642 0.47989 0.49366 0.49520 0.50369 0.51621 0.52058 0.53352 0.53736 0.55942 0.57007 0.57580 0.59274 0.59967 0.60359 0.60602 0.61195 0.61458 0.62172 0.63626 0.64800 0.65177 0.66917 0.69142 0.70000 0.70806 0.72020 0.72551 0.73031 0.74223 0.75813 0.76090 0.78658 0.78841 0.79989 0.81111 0.82431 0.83487 0.84776 0.86239 0.86763 0.87494 0.87913 0.90002 0.90201 0.91545 0.93540 0.95446 0.96281 0.97796 0.98383 0.99531 1.01027 1.02032 1.02494 1.03765 1.04197 1.04861 1.06466 1.06856 1.07587 1.08503 1.08840 1.10619 1.13666 1.15726 1.16296 1.17068 1.17337 1.19116 1.20068 1.22719 1.25123 1.25702 1.28055 1.30866 1.34924 1.35588 1.36102 1.40466 1.43808 1.46348 1.49490 1.51722 1.60437 1.61339 1.78829 5.09286 5.15653 5.19712 7.43383 22.27775 22.29898 22.51002 22.51374 22.51481 22.55407 22.56457 22.58884 22.59522 22.61211 22.63628 22.65227 22.68123 22.68600 22.71063 22.72749 22.76032 22.80283 31.47186 31.49246 41.44551 41.45237 41.46033 41.55925 191.67960 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 43 44 45 S O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.931034 -0.529389 -0.527924 -0.261201 -0.441169 -0.281225 -0.082127 -0.422792 -0.623523 -0.504521 0.395240 0.260612 0.034178 -0.018979 -0.554029 -0.378130 0.342566 -0.375560 -0.275798 -0.233239 -0.369108 -0.362473 0.450120 -0.799573 -0.536359 0.249503 0.252166 0.280954 0.250043 0.256201 0.281498 0.273639 0.255967 0.243981 0.295173 0.275619 0.243652 0.242742 0.229737 0.229555 0.244506 0.368067 0.219753 0.224273 0.246343 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 O N N C C C C C C C C C C C C C C C C C C 0.931034 -0.529389 -0.527924 -0.261201 -0.073102 -0.281225 -0.082127 0.078877 -0.092527 0.033178 0.395240 0.260612 0.034178 -0.018979 -0.280390 -0.122163 0.342566 -0.131579 0.019375 0.042380 -0.125456 -0.119731 0.450120 -0.095775 0.154009 0.00000 8.63694206e-01 1.08169832e+00 -5.18282811e-01 3.47977827e+02 2.20415980e+01 2.59002023e+02 -1.11376921e+01 1.34870853e+01 1.76194572e+02 -5.0169 -0.0007 -0.0004 0.0011 4.0241 5.6088 19.3844 22.7215 29.4337 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3375 22.6874 29.3955 33.1706 50.1083 57.7387 63.9989 90.2051 105.2017 118.6926 145.9917 158.0330 164.2573 198.3962 203.9193 222.2641 240.6614 248.8545 263.9604 271.1952 280.9845 300.9874 310.2333 331.8943 344.5165 361.5568 379.1012 399.3594 404.5407 408.4280 421.4474 430.8767 461.8315 466.8115 501.3502 515.3615 528.1373 567.9636 571.4086 594.2707 622.6758 652.6791 673.5193 698.2787 708.3760 717.0863 766.6340 775.5543 796.5299 813.1587 814.7193 824.9745 834.4589 853.0476 872.6941 901.5525 910.1526 924.1243 944.0764 955.5157 960.4745 969.2781 984.9486 990.7365 995.6876 1006.8519 1035.7169 1049.2464 1054.2897 1064.7137 1112.0882 1117.9351 1119.1970 1128.4687 1147.6360 1184.0546 1184.2267 1190.0251 1218.2413 1219.7437 1241.7601 1252.5118 1276.2818 1287.7631 1296.5761 1317.9397 1343.9401 1357.0092 1359.1964 1375.5292 1381.1595 1391.4876 1399.2067 1423.8301 1431.0665 1437.1602 1443.6236 1460.2087 1466.4234 1471.1761 1472.2491 1474.3989 1475.1246 1495.8164 1561.1674 1578.5782 1595.4043 1596.3581 1620.1458 2959.8732 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