Gaussian 09 GINC-KIMIK2019 CBGUSER 000189169 EM64L-G09RevD.01 24-Oct-2017 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 414.3057999999998 0 1 AuxInfo=1/0/N:14,18,24,22,15,16,26,23,19,21,20,17,25,28,27,11,13,12,4,3,5,6,8,10,7,9,2,1/CRV:2.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,24.1,26.1/rA:49SSOOOO1OOO1O1NNNCC3CC3C3C3C3C3CCCC3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s14;s11s14;s1s15;s15;s2s18;s3s17;s4s19s20;s1;s12s22;s2;s5s6s16;s13s24;s7s9s23;s8s10s26;s14;s14;s16;s18;s22;s22;s23;s24;s24;s11;s11;s26;s3;s4;s12;s12;s13;s13;s5;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17879.inp" -scrdir="/scratch/" chk=000189169.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189169 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 32 32 16 16 16 16 16 16 16 16 14 14 14 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 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 0 0 0 0 0 0 0 2 2 2 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 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 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 R48 R49 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 16 16 17 18 18 19 20 22 22 22 23 23 24 24 24 26 26 17 22 19 24 20 41 21 42 25 47 25 27 48 28 49 27 28 16 38 39 23 43 44 26 45 46 15 16 29 30 17 18 25 31 20 19 32 21 21 23 33 34 27 35 26 36 37 28 40 1.7446 1.8242 1.7486 1.8145 1.356 1.0042 1.3569 1.0202 1.3774 0.9919 1.2088 1.3674 0.995 1.3789 0.9948 1.2096 1.2055 1.4902 1.0184 1.0229 1.4783 1.0177 1.0154 1.4941 1.0205 1.0185 1.5003 1.5407 1.1146 1.1147 1.4154 1.3909 1.5319 1.1263 1.3949 1.4044 1.0936 1.3916 1.4381 1.5322 1.1066 1.1047 1.5339 1.1311 1.5281 1.1152 1.1073 1.526 1.1351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 19 20 21 25 27 28 16 16 38 23 23 43 26 26 45 15 15 15 16 16 29 14 14 17 11 11 11 14 14 25 1 1 15 15 15 19 2 2 18 3 3 17 4 4 19 1 1 1 23 23 33 12 12 12 22 22 27 2 2 2 26 26 36 5 5 6 13 13 13 24 24 28 7 7 9 8 8 10 1 2 3 4 5 7 8 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 22 24 41 42 47 48 49 38 39 39 43 44 44 45 46 46 16 29 30 29 30 30 17 18 18 14 25 31 25 31 31 15 20 20 19 32 32 18 21 21 17 21 21 19 20 20 23 33 34 33 34 34 22 27 35 27 35 35 26 36 37 36 37 37 6 16 16 24 28 40 28 40 40 9 23 23 10 26 26 103.3965 104.6258 112.6636 111.4056 113.4227 113.4375 112.8308 110.2812 110.4555 107.3856 112.0471 111.3669 108.4452 110.4648 109.8017 107.2699 111.8653 111.5394 110.6999 108.7121 109.1495 104.5934 122.2518 118.6249 119.1084 109.8046 105.0846 113.4418 111.6781 109.4962 107.2786 122.715 116.5769 120.6652 120.6703 119.7467 119.5561 122.4573 116.5068 121.0257 125.2039 115.0102 119.7815 125.3373 116.131 118.5273 104.9582 110.4793 110.5773 112.5655 111.7942 106.54 115.5419 106.5135 107.7307 108.4427 110.0169 108.3457 112.2458 105.7566 110.6509 110.9323 110.5493 106.4527 119.2054 108.1681 132.586 107.8654 108.5626 112.5467 110.9274 109.8091 107.1504 120.9622 108.9347 130.0965 119.5766 109.1915 131.1446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 22 22 17 17 17 24 24 19 19 19 41 41 42 42 47 47 48 48 49 49 38 38 38 39 39 39 43 43 43 44 44 44 45 45 45 46 46 46 16 16 29 29 30 30 15 15 15 29 29 29 30 30 30 14 14 18 18 14 14 17 17 11 11 14 14 31 31 1 1 15 15 15 15 32 32 2 2 18 18 3 3 17 17 1 1 1 33 33 33 34 34 34 12 12 22 22 35 35 2 2 2 36 36 36 37 37 37 13 13 24 24 40 40 1 1 1 1 1 2 2 2 2 2 3 3 4 4 5 5 7 7 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 17 17 22 22 22 19 19 24 24 24 20 20 21 21 25 25 27 27 28 28 16 16 16 16 16 16 23 23 23 23 23 23 26 26 26 26 26 26 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 25 25 25 25 25 25 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 15 20 23 33 34 18 21 26 36 37 17 21 19 20 6 16 9 23 10 26 14 25 31 14 25 31 22 27 35 22 27 35 24 28 40 24 28 40 17 18 17 18 17 18 11 25 31 11 25 31 11 25 31 1 20 1 20 19 32 19 32 5 6 5 6 5 6 3 21 3 21 2 21 2 21 4 20 4 20 4 19 4 19 12 27 35 12 27 35 12 27 35 7 9 7 9 7 9 13 28 40 13 28 40 13 28 40 8 10 8 10 8 10 80.2882 -102.0813 -151.4638 -29.8779 87.8201 49.4342 -131.7186 47.029 168.125 -76.9881 -2.8268 176.4075 20.5699 -160.2051 4.3928 -177.636 -0.1022 -179.2603 3.1618 -179.8669 162.2833 -77.4724 39.41 43.7398 163.984 -79.1336 -56.3696 64.1201 -179.8109 65.2984 -174.212 -58.143 -170.2581 -49.9855 68.4537 71.6327 -168.0947 -49.6555 77.7656 -100.817 -44.2415 137.1759 -160.2634 21.1541 177.3551 61.1999 -57.4724 -59.0304 -175.1856 66.1421 54.499 -61.6562 179.6715 2.629 -174.9073 -178.795 3.6687 175.4736 -2.6328 -3.1544 178.7392 73.9266 -108.4788 -167.0771 10.5174 -47.0926 130.5019 1.3441 -177.8564 179.0263 -0.1741 177.8744 -0.9217 -4.0156 177.1883 4.7348 -174.4733 -176.4004 4.3915 -2.3879 176.8926 176.8912 -3.8283 156.9334 37.4976 -80.8365 36.7223 -82.7135 158.9525 -83.1572 157.407 39.073 124.1687 -54.8875 -110.876 70.0677 8.5129 -170.5434 166.7205 47.9468 -70.3025 48.6488 -70.1248 171.6259 -69.2059 172.0204 53.7711 53.7137 -129.7847 172.0659 -11.4325 -68.0849 108.4167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 294 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 49 49 49 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= 23871 NPrTT= 119965 LenC2= 19639 LenP2D= 58679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.35D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00170 0.00301 0.00383 0.00410 0.00429 0.00460 0.00581 0.00695 0.00733 0.00911 0.01002 0.01454 0.01692 0.01785 0.01849 0.01903 0.01963 0.01970 0.01974 0.02030 0.02087 0.02104 0.02196 0.02281 0.02339 0.02659 0.03149 0.03307 0.03447 0.03486 0.03885 0.04076 0.04538 0.04626 0.04830 0.04911 0.04986 0.05334 0.05409 0.05537 0.05556 0.05590 0.05770 0.06326 0.06580 0.06629 0.09044 0.09297 0.10109 0.11211 0.11595 0.13776 0.14395 0.14462 0.15192 0.15591 0.15825 0.15919 0.15973 0.15998 0.16007 0.16016 0.16146 0.16174 0.16506 0.16612 0.16803 0.17517 0.18861 0.19012 0.19454 0.19861 0.21185 0.23162 0.23353 0.23643 0.24110 0.24404 0.24708 0.24899 0.24980 0.25012 0.25161 0.25288 0.25379 0.25562 0.26520 0.26575 0.27135 0.27626 0.28388 0.28694 0.29045 0.29593 0.29979 0.30122 0.30216 0.30503 0.30703 0.31304 0.31354 0.31917 0.32125 0.32207 0.32622 0.32828 0.33011 0.33151 0.33251 0.33887 0.34258 0.34561 0.36430 0.38659 0.40390 0.42703 0.43735 0.44113 0.44292 0.44415 0.44666 0.44890 0.46112 0.46882 0.47315 0.47815 0.48536 0.48636 0.48988 0.49203 0.49576 0.50051 0.50747 0.52961 0.53728 0.70250 0.83370 0.95837 1.00674 1.01622 RFO step: Lambda=-3.89703524D-08. 1 2 0.00045204 0.00000015 0.00000015 0.00000015 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 R48 R49 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 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 D112 D113 3.50029 3.61754 3.48767 3.59644 2.62918 1.89452 2.62871 1.89447 2.65017 1.88115 2.36401 2.63988 1.88264 2.65511 1.88099 2.36982 2.35752 2.78455 1.93416 1.93933 2.78185 1.93435 1.93155 2.78393 1.93486 1.94169 2.87199 2.94009 2.09028 2.08518 2.69306 2.66703 2.88740 2.11762 2.68865 2.66501 2.06673 2.67921 2.69162 2.90400 2.08276 2.07728 2.91337 2.08494 2.91714 2.08085 2.07846 2.88876 2.11515 1.74511 1.71830 1.87874 1.88262 1.91460 1.92368 1.90691 1.99158 1.96433 1.99329 2.01472 2.02119 1.99333 1.98247 1.96900 1.98289 2.01768 1.93180 1.92264 1.83047 1.88674 1.86682 2.14669 2.08628 2.05020 1.89744 1.91138 1.98030 1.97582 1.87220 1.82758 2.13434 2.02253 2.12613 2.11940 2.07328 2.08977 2.12635 2.04459 2.11191 2.14587 2.05074 2.08652 2.14932 2.06335 2.07041 1.91683 1.86346 1.90405 1.94381 1.91330 1.92153 1.90809 1.91912 1.88553 1.95006 1.91986 1.87997 1.99003 1.83275 1.86786 1.95261 1.90658 1.91042 2.11350 1.92961 2.23918 1.89984 1.92740 1.97044 1.93660 1.89024 1.83895 2.13461 1.93464 2.21027 2.12758 1.93357 2.22176 1.39685 -1.76540 -2.85785 -0.74812 1.32794 0.99769 -2.11623 1.02103 -3.11875 -1.08926 -0.03084 3.09886 0.07840 -3.04762 0.03131 3.13083 0.00253 -3.05278 -0.00192 3.11658 -3.02247 -0.85554 1.17929 0.95273 3.11966 -1.12870 -1.11619 1.03071 3.07799 2.77148 -1.36480 0.68247 -2.77772 -0.64767 1.40593 1.21675 -2.93639 -0.88278 1.24870 -1.89971 -0.82877 2.30601 -2.88973 0.24504 -2.93109 1.22390 -0.78326 -0.79865 -2.92685 1.34918 1.18847 -0.93972 -2.94689 0.01787 -3.10185 -3.11704 0.04643 3.09028 -0.00998 -0.05776 3.12517 0.78155 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-0.00013 -0.00022 -0.00014 -0.00007 -0.00016 -0.00017 -0.00010 -0.00020 0.00015 0.00007 0.00019 0.00011 -0.00008 0.00001 -0.00012 -0.00003 -0.00008 -0.00005 -0.00012 -0.00010 -0.00003 0.00000 -0.00008 -0.00009 0.00000 -0.00001 -0.00004 0.00005 -0.00013 -0.00004 0.00028 0.00013 0.00019 0.00005 -0.00021 -0.00008 -0.00020 -0.00006 -0.00009 -0.00007 -0.00015 -0.00012 -0.00010 -0.00018 -0.00007 -0.00005 -0.00013 0.00011 0.00025 0.00003 0.00016 0.00007 0.00021 0.00053 0.00047 0.00052 0.00045 0.00039 0.00043 0.00035 0.00029 0.00033 -0.00031 -0.00041 -0.00033 -0.00042 -0.00039 -0.00049 3.50034 3.61750 3.48763 3.59656 2.62917 1.89452 2.62869 1.89446 2.65020 1.88116 2.36399 2.63982 1.88263 2.65510 1.88099 2.36985 2.35753 2.78463 1.93419 1.93936 2.78180 1.93427 1.93148 2.78393 1.93487 1.94170 2.87198 2.94011 2.09028 2.08518 2.69306 2.66701 2.88735 2.11759 2.68864 2.66502 2.06673 2.67924 2.69163 2.90397 2.08276 2.07727 2.91336 2.08493 2.91711 2.08084 2.07846 2.88874 2.11517 1.74502 1.71823 1.87874 1.88266 1.91455 1.92371 1.90689 1.99147 1.96421 1.99316 2.01455 2.02104 1.99298 1.98239 1.96899 1.98288 2.01766 1.93184 1.92264 1.83049 1.88672 1.86680 2.14670 2.08629 2.05018 1.89744 1.91135 1.98024 1.97579 1.87226 1.82764 2.13430 2.02254 2.12615 2.11942 2.07330 2.08973 2.12632 2.04462 2.11191 2.14587 2.05074 2.08651 2.14935 2.06333 2.07040 1.91692 1.86345 1.90403 1.94378 1.91330 1.92150 1.90799 1.91914 1.88553 1.95010 1.91985 1.88002 1.98999 1.83279 1.86775 1.95271 1.90657 1.91046 2.11351 1.92963 2.23913 1.89978 1.92747 1.97048 1.93661 1.89018 1.83893 2.13460 1.93466 2.21024 2.12756 1.93363 2.22172 1.39659 -1.76559 -2.85786 -0.74812 1.32789 0.99840 -2.11561 1.02063 -3.11903 -1.08954 -0.03058 3.09913 0.07798 -3.04790 0.03128 3.13083 0.00248 -3.05270 -0.00186 3.11654 -3.02262 -0.85574 1.17910 0.95300 3.11987 -1.12847 -1.11654 1.03035 3.07770 2.77209 -1.36419 0.68315 -2.77782 -0.64774 1.40591 1.21675 -2.93636 -0.88270 1.24850 -1.89995 -0.82901 2.30572 -2.88997 0.24476 -2.93129 1.22377 -0.78348 -0.79879 -2.92692 1.34901 1.18830 -0.93982 -2.94708 0.01802 -3.10179 -3.11685 0.04653 3.09019 -0.00997 -0.05788 3.12514 0.78147 -2.40600 2.90180 -0.28567 -1.34763 1.74809 0.01020 -3.11928 3.13132 0.00184 -3.09181 0.02115 0.00797 3.12093 0.01729 -3.14008 -3.09696 0.02885 -0.04318 3.11341 3.08695 -0.03965 -3.09841 1.05639 -1.03074 1.12418 -1.00419 -3.09133 -1.00662 -3.13500 1.06105 1.59724 -1.45331 -2.56399 0.66864 -0.45353 2.77910 -2.67110 1.48756 -0.52275 1.53545 -0.58907 -2.59937 -0.58270 -2.70722 1.56566 0.79683 -2.36950 2.90507 -0.26127 -1.33614 1.78071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000010 0.001580 0.000452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.793176e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 16 16 17 18 18 19 20 22 22 22 23 23 24 24 24 26 26 17 22 19 24 20 41 21 42 25 47 25 27 48 28 49 27 28 16 38 39 23 43 44 26 45 46 15 16 29 30 17 18 25 31 20 19 32 21 21 23 33 34 27 35 26 36 37 28 40 1.8523 1.9143 1.8456 1.9032 1.3913 1.0025 1.3911 1.0025 1.4024 0.9955 1.251 1.397 0.9963 1.405 0.9954 1.2541 1.2475 1.4735 1.0235 1.0263 1.4721 1.0236 1.0221 1.4732 1.0239 1.0275 1.5198 1.5558 1.1061 1.1034 1.4251 1.4113 1.5279 1.1206 1.4228 1.4103 1.0937 1.4178 1.4243 1.5367 1.1021 1.0993 1.5417 1.1033 1.5437 1.1011 1.0999 1.5287 1.1193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 19 20 21 25 27 28 16 16 38 23 23 43 26 26 45 15 15 15 16 16 29 14 14 17 11 11 11 14 14 25 1 1 15 15 15 19 2 2 18 3 3 17 4 4 19 1 1 1 23 23 33 12 12 12 22 22 27 2 2 2 26 26 36 5 5 6 13 13 13 24 24 28 7 7 9 8 8 10 1 2 3 4 5 7 8 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 22 24 41 42 47 48 49 38 39 39 43 44 44 45 46 46 16 29 30 29 30 30 17 18 18 14 25 31 25 31 31 15 20 20 19 32 32 18 21 21 17 21 21 19 20 20 23 33 34 33 34 34 22 27 35 27 35 35 26 36 37 36 37 37 6 16 16 24 28 40 28 40 40 9 23 23 10 26 26 99.9877 98.4514 107.6437 107.866 109.6984 110.2186 109.258 114.1093 112.5478 114.207 115.4351 115.8059 114.2095 113.587 112.8154 113.6114 115.6046 110.6838 110.1592 104.8783 108.102 106.9611 122.996 119.5352 117.4677 108.7152 109.5141 113.4627 113.206 107.269 104.7126 122.2884 115.8826 121.8181 121.4328 118.7901 119.735 121.8306 117.1463 121.0037 122.9495 117.4986 119.5485 123.1471 118.2211 118.626 109.8263 106.7682 109.0942 111.3718 109.6238 110.0953 109.3256 109.9577 108.0328 111.73 109.9998 107.7143 114.0206 105.0086 107.0208 111.8765 109.2392 109.4589 121.0944 110.5585 128.2953 108.8526 110.4318 112.8979 110.9589 108.3026 105.3639 122.304 110.8467 126.6392 121.9014 110.7856 127.2977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 22 22 17 17 17 24 24 19 19 19 41 41 42 42 47 47 48 48 49 49 38 38 38 39 39 39 43 43 43 44 44 44 45 45 45 46 46 46 16 16 29 29 30 30 15 15 15 29 29 29 30 30 30 14 14 18 18 14 14 17 17 11 11 14 14 31 31 1 1 15 15 15 15 32 32 2 2 18 18 3 3 17 17 1 1 1 33 33 33 34 34 34 12 12 22 22 35 35 2 2 2 36 36 36 37 37 37 13 13 24 24 40 1 1 1 1 1 2 2 2 2 2 3 3 4 4 5 5 7 7 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 17 17 22 22 22 19 19 24 24 24 20 20 21 21 25 25 27 27 28 28 16 16 16 16 16 16 23 23 23 23 23 23 26 26 26 26 26 26 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 25 25 25 25 25 25 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 26 26 26 26 26 26 26 26 26 28 28 28 28 28 15 20 23 33 34 18 21 26 36 37 17 21 19 20 6 16 9 23 10 26 14 25 31 14 25 31 22 27 35 22 27 35 24 28 40 24 28 40 17 18 17 18 17 18 11 25 31 11 25 31 11 25 31 1 20 1 20 19 32 19 32 5 6 5 6 5 6 3 21 3 21 2 21 2 21 4 20 4 20 4 19 4 19 12 27 35 12 27 35 12 27 35 7 9 7 9 7 9 13 28 40 13 28 40 13 28 40 8 10 8 10 8 80.0337 -101.1499 -163.7427 -42.8642 76.0853 57.1635 -121.2513 58.5009 -178.691 -62.4102 -1.7671 177.5514 4.492 -174.6158 1.7938 179.3831 0.1449 -174.9112 -0.1097 178.567 -173.175 -49.0187 67.5682 54.5873 178.7436 -64.6695 -63.9528 59.0554 176.3556 158.7944 -78.1974 39.1028 -159.1515 -37.1088 80.554 69.7148 -168.2425 -50.5797 71.5451 -108.8455 -47.485 132.1244 -165.5696 14.0398 -167.9392 70.1245 -44.8776 -45.7595 -167.6959 77.3021 68.0943 -53.8421 -168.8441 1.0238 -177.723 -178.5931 2.66 177.0598 -0.5718 -3.3095 179.059 44.7797 -137.8506 166.268 -16.3624 -77.2118 100.1579 0.5887 -178.7164 179.4112 0.1061 -177.1454 1.2089 0.4642 178.8185 0.9747 -179.9209 -177.4541 1.6504 -2.4616 178.3894 176.881 -2.268 -177.5211 60.5308 -59.0485 64.4176 -57.5304 -177.1097 -57.6713 -179.6193 60.8014 91.5087 -83.2829 -146.9076 38.3008 -25.9896 159.2188 -153.0736 85.2038 -29.9808 87.9494 -33.7732 -148.9579 -33.4062 -155.1288 89.6866 45.673 -135.7392 166.467 -14.9452 -76.5326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 414.3057999999998 AuxInfo=1/0/N:14,18,24,22,15,16,26,23,19,21,20,17,25,28,27,11,13,12,4,3,5,6,8,10,7,9,2,1/CRV:2.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,24.1,26.1/rA:49SSOOOO1OOO1O1NNNCC3CC3C3C3C3C3CCCC3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s14;s11s14;s1s15;s15;s2s18;s3s17;s4s19s20;s1;s12s22;s2;s5s6s16;s13s24;s7s9s23;s8s10s26;s14;s14;s16;s18;s22;s22;s23;s24;s24;s11;s11;s26;s3;s4;s12;s12;s13;s13;s5;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.284274 0.000000 2.991699 5.023686 0.000000 5.040416 2.994034 2.609529 0.000000 5.213177 6.557701 6.550796 6.948560 0.000000 5.303880 4.717106 6.152412 5.891247 2.232316 0.000000 3.086810 9.139060 5.909132 8.095399 5.978894 6.873288 0.000000 7.017656 4.374374 5.890227 4.566859 5.120490 4.492323 9.332710 0.000000 3.241640 8.169938 6.184725 7.858810 5.222004 5.633149 2.243894 8.959179 0.000000 6.927927 2.807184 5.139744 3.010910 6.465967 5.271545 9.707949 2.235081 9.240794 0.000000 4.620419 7.283832 6.932564 7.795818 2.873862 3.342023 4.622653 7.410972 3.028998 8.152925 0.000000 4.022752 9.101491 6.461502 8.393603 7.936272 7.940959 3.389763 10.773592 2.970977 10.516744 5.846723 0.000000 7.944208 4.079141 7.402199 5.865728 5.109653 3.679327 10.117362 2.746909 9.138407 3.505292 7.013977 11.116069 0.000000 3.165763 5.250916 4.992918 5.680170 3.717325 2.976028 4.681526 6.463889 3.121177 6.559369 2.479974 5.013402 6.242009 0.000000 2.777755 4.056227 3.715968 4.184476 4.171116 3.150239 5.205176 5.557086 4.129066 5.321369 3.819366 5.487867 5.684625 1.500323 0.000000 3.555838 6.035168 5.538776 6.333447 2.357912 2.512755 4.449341 6.167811 3.173115 6.781962 1.490220 5.725418 6.076260 1.540684 2.519210 0.000000 1.744599 4.542815 2.442399 3.652422 4.793910 4.238866 4.678373 5.736908 4.206949 5.396529 4.628649 5.154644 6.470152 2.553543 1.415361 3.279851 0.000000 4.050737 2.768768 4.157203 3.707331 4.587210 2.955703 6.593865 4.923531 5.435742 4.403461 4.663135 6.694947 4.703678 2.486960 1.390886 3.420574 2.419322 0.000000 4.539883 1.748623 3.628534 2.441699 5.450849 3.894848 7.401935 4.370978 6.541310 3.320161 5.953609 7.517748 4.568509 3.788390 2.428966 4.608062 2.796764 1.404439 0.000000 2.677117 4.019193 1.355985 2.372377 5.616141 4.937343 5.745852 5.271613 5.550882 4.564855 5.917429 6.178134 6.377266 3.827826 2.441905 4.495427 1.394913 2.804518 2.432332 0.000000 4.029300 2.676983 2.357073 1.356881 5.894777 4.775860 7.066696 4.514016 6.617926 3.371765 6.493723 7.338704 5.444286 4.328107 2.831251 5.052843 2.450870 2.433856 1.391589 1.438121 0.000000 1.824204 6.933349 3.932230 5.889689 6.601729 6.403761 3.344928 8.514338 3.143095 8.117779 5.299227 2.546791 9.151125 3.689523 3.528737 4.540573 2.801080 4.720235 5.283469 3.663825 4.891526 0.000000 2.667985 8.327129 5.235180 7.339491 6.963949 7.124736 2.363042 9.597519 2.491226 9.435337 5.288966 1.478299 10.199557 4.343112 4.621482 4.898787 4.046006 5.922728 6.650090 5.040824 6.317875 1.532175 0.000000 7.058926 1.814546 6.238575 4.393959 5.874639 3.909027 9.628250 3.713649 8.507784 2.920545 6.969280 9.935762 2.443054 5.423782 4.563128 5.874017 5.363257 3.247389 2.820042 5.126774 3.942127 7.909128 9.153398 0.000000 4.629428 5.534977 5.952661 6.204137 1.377403 1.208785 5.823478 5.053318 4.699568 5.960956 2.399088 7.217384 4.725775 2.542444 3.026433 1.531885 3.930621 3.363284 4.398921 4.839683 5.028255 5.815245 6.345080 4.972173 0.000000 6.700380 2.779789 5.983217 4.429255 4.826311 3.223869 9.112105 2.369274 8.199787 2.490536 6.467117 9.941123 1.494139 5.258581 4.455265 5.322725 5.138405 3.415845 3.104157 4.942867 3.956460 7.856871 9.000975 1.528122 4.202731 0.000000 2.710305 8.397114 5.671928 7.656060 5.840573 6.323767 1.367431 9.154598 1.209637 9.333146 4.053283 2.413980 9.651164 3.759059 4.402385 3.892386 4.080151 5.776639 6.695000 5.288119 6.522387 2.487453 1.533903 8.931760 5.386879 8.602134 0.000000 6.773976 3.043642 5.477195 3.727710 5.484698 4.317685 9.348442 1.378896 8.774192 1.205517 7.358867 10.355533 2.452105 6.036011 4.986620 6.064948 5.270922 4.094116 3.346243 4.719622 3.679906 8.065421 9.277624 2.515890 5.060241 1.526006 8.987190 0.000000 2.878358 6.062121 5.164756 6.226478 4.519261 4.060252 3.984822 7.461425 2.242648 7.466942 2.707801 3.931168 7.349350 1.114596 2.172832 2.172062 2.798369 3.325248 4.536909 4.160308 4.896496 2.946911 3.392690 6.420651 3.493974 6.326586 2.874673 7.031244 0.000000 4.226664 5.192026 5.847261 6.175764 4.095810 2.908345 5.614317 6.780312 3.787770 6.809504 2.678432 5.569324 6.093742 1.114673 2.162345 2.177823 3.448206 2.600062 4.000174 4.595823 4.829764 4.508390 5.139517 5.192683 2.797093 5.232314 4.590694 6.237759 1.763772 0.000000 2.900965 6.388418 5.006582 6.160315 2.494813 3.224598 3.706459 6.127137 3.010304 6.810616 2.196534 5.523288 6.518745 2.191020 2.757448 1.126310 3.007730 3.852556 4.828408 4.172423 4.964086 4.187368 4.477016 6.382235 2.154108 5.687148 3.433567 6.166843 2.550851 3.111370 0.000000 4.930023 2.930764 5.250310 4.598101 4.601328 2.620996 7.202691 5.197888 5.777664 4.796629 4.566466 7.196655 4.366461 2.678075 2.154031 3.557009 3.413686 1.093576 2.164154 3.898058 3.416819 5.483093 6.572306 2.936034 3.290972 3.299256 6.309339 4.334867 3.595782 2.335241 4.255211 0.000000 2.442265 6.416512 4.292791 5.819361 6.558695 6.036113 4.076551 8.453588 3.227067 7.942754 5.064073 2.714442 8.779474 3.203777 3.115009 4.353916 2.782997 4.175515 4.860391 3.729414 4.722757 1.106552 2.207538 7.378630 5.588828 7.497731 2.957706 7.868569 2.437774 3.816111 4.279887 4.810904 0.000000 2.442274 7.119261 3.702218 5.754254 7.501104 7.221585 4.106379 8.886036 4.212086 8.275834 6.375590 3.026586 9.688662 4.622732 4.197516 5.530850 3.265484 5.234147 5.546163 3.739786 4.954098 1.104715 2.196543 8.296729 6.713590 8.319213 3.437853 8.380629 3.965736 5.407848 5.133141 6.079510 1.772248 0.000000 3.058093 9.029777 5.366177 7.703364 7.592179 7.939761 2.350479 10.063024 3.330507 9.920408 6.139051 2.117344 10.914125 5.296178 5.436721 5.706530 4.636748 6.742177 7.332350 5.447538 6.813973 2.193925 1.131079 9.922896 7.110363 9.692320 2.173559 9.822912 4.421404 6.169141 5.111525 7.480509 3.113646 2.432185 0.000000 8.116784 2.373837 7.073260 4.969054 6.827465 4.898950 10.730974 4.054685 9.620014 3.095467 8.031484 10.996244 2.614914 6.529867 5.659200 6.968111 6.406602 4.325680 3.757211 6.049404 4.764155 8.949421 10.227116 1.115151 6.001053 2.190054 10.039433 2.866317 7.519222 6.254582 7.474905 3.991973 8.408262 9.282056 10.984857 0.000000 7.161426 2.436360 6.757180 5.164136 5.735097 3.584747 9.547053 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6.062824 9.161718 0.000000 4.928759 10.337289 6.997811 9.183571 9.231788 9.316014 3.179156 12.996214 3.785047 13.137713 6.890821 1.022133 11.716624 6.500972 6.795853 7.043575 6.241039 7.984296 8.634755 7.043507 8.240675 3.364728 2.126463 11.240010 8.560538 11.337272 2.893223 12.515424 5.468659 7.178535 6.760014 8.581688 3.767614 3.529756 2.355907 12.262865 10.868533 7.542232 5.957565 10.437453 6.259701 10.005691 1.717740 0.000000 7.539041 4.966125 7.098658 6.015508 5.129159 3.695766 10.807493 2.302253 9.460371 3.754075 7.142032 11.364116 1.023881 6.271256 5.715771 5.940641 6.242447 5.107508 5.026922 6.200252 5.593777 9.022195 10.174601 3.353989 4.700408 2.103749 9.974466 2.574537 7.349200 6.311477 5.993663 5.051184 8.784475 9.440054 10.505986 3.757268 3.521961 7.247928 7.998189 2.645942 7.576479 5.733507 11.364813 12.254797 0.000000 6.539659 4.310541 6.565207 5.702359 3.998601 2.138230 9.629864 3.663226 8.067273 4.456489 5.696065 10.089089 1.027497 4.750641 4.381708 4.531314 5.192064 3.784864 4.090015 5.444495 4.931636 7.839871 8.977290 2.773221 3.300313 2.097610 8.702842 3.375034 5.852221 4.663655 4.807689 3.555123 7.462196 8.346659 9.441784 3.476833 2.441698 5.916184 6.548609 2.458200 6.973181 5.507415 9.990003 11.002781 1.716634 0.000000 6.368319 7.366478 7.820286 8.147639 0.995462 2.387987 7.988599 6.683673 6.655423 7.983105 3.657876 9.471133 4.512015 4.528964 5.157652 3.283278 5.930807 5.495011 6.436609 6.836044 7.053105 7.684494 8.271267 6.194534 1.974544 5.587786 7.419944 6.810481 5.344863 4.592105 3.620494 5.299567 7.378943 8.551714 8.705913 6.984381 5.543272 3.259474 4.659572 5.489136 7.757119 8.312725 9.398715 10.201253 4.588621 3.616787 0.000000 4.706380 10.658720 7.663784 9.864697 6.731660 7.746807 0.996252 12.119179 2.414695 12.874742 4.597738 3.994404 10.558741 5.642197 6.503299 5.260537 6.248494 7.889463 8.869964 7.448782 8.698694 4.462830 3.297982 10.899798 6.634417 10.667739 1.976360 11.950435 4.822014 6.375239 4.919775 8.323053 4.751277 5.370062 3.428885 11.976489 10.363332 4.761515 3.725830 9.858886 6.834149 10.636326 4.301133 3.971588 10.903239 9.695580 7.712382 0.000000 8.960998 5.469549 7.417405 5.742748 8.057384 6.551203 12.719225 0.995376 11.629851 2.395576 9.832765 12.911634 3.692108 8.539965 7.526545 8.465123 7.603335 6.774733 6.008978 6.945352 6.081353 10.458975 11.744871 4.487090 7.508308 3.284795 11.896817 1.971647 9.527087 8.735267 8.265822 7.010756 10.405825 10.573382 11.899491 4.485172 5.322051 10.036394 10.554648 3.624731 8.112577 5.273161 13.044673 13.793429 3.211429 4.637264 7.629052 13.003932 0.000000 0.2475703 0.0844539 0.0707651 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= 323 323 323 323 323 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23871 NPrTT= 119965 LenC2= 19001 LenP2D= 56206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.83D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 320 320 320 320 320 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2143.87205349186 -2143.79677860631 0.075274885552 -2144.34732902593 -0.550550419620 -2144.23425627222 0.113072753713 -2144.50369072469 -0.269434452474 -2144.52446469301 -0.020773968318 -2144.52521430074 -0.000749607731 -2144.52533907184 -0.000124771097 -2144.52536789901 -0.000028827173 -2144.52555056384 -0.000182664830 -2144.52555291045 -0.000002346606 -2144.52555195702 0.000000953427 -2144.52555609434 -0.000004137318 -2144.52555622459 -0.000000130250 -2144.52555622876 -0.000000004173 -2144.52555622921 -0.000000000447 -2144.52555622915 0.000000000063 -2144.52555622924 -0.000000000093 -2144.52555623 18 2.138095270893e+03 -1.162954991134e+04 4.058407263677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 939524096 MDV= 939289883 LenX= 939289883 LenY= 939175198 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. -1.24900451e+00 9.27877399e-01 9.11512739e-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 46 47 48 49 16 16 8 8 8 8 8 8 8 8 7 7 7 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 1 -0.006536521 -0.002116102 0.041837677 0.017151658 -0.027383329 -0.045431201 -0.010597243 -0.024549558 0.017906693 0.032887109 -0.016947340 0.003202929 -0.011773297 0.009987486 0.027554548 0.047672338 -0.002148036 -0.047518463 -0.012643541 -0.007110593 0.026834496 0.001413361 0.019220382 0.023489512 0.012372717 0.051263874 -0.039372256 0.015831347 -0.064769241 -0.014624398 -0.000442741 -0.003798619 0.000124209 0.002946231 -0.004773783 0.002695231 -0.004998819 -0.003759273 0.002563407 -0.009657255 0.005453594 -0.010917564 -0.001773046 0.005729797 -0.005804696 -0.003126641 0.002879105 -0.003505219 0.020962296 0.004946292 -0.013024594 0.002391389 0.000654851 -0.005134579 -0.013596076 0.010971899 0.003651683 0.025173510 0.002824230 -0.013162880 -0.026620216 0.001488644 0.010985442 -0.008700825 -0.014805215 -0.021190823 -0.021002028 -0.002521446 -0.001737235 0.011348822 0.018657953 -0.001861087 -0.038692871 -0.003975192 0.033394218 0.000596048 0.006888743 0.000543452 -0.018974973 -0.040572652 0.027831479 -0.010876018 0.048574542 0.016075643 0.005554262 0.002640264 0.005602227 0.001905772 -0.001562866 0.006577622 0.002863879 0.003291310 -0.007075073 -0.001410952 -0.000524053 0.000062583 0.000023293 0.004553652 0.003873404 -0.001484313 0.000664329 0.000606158 0.008877808 0.012804551 -0.009339868 -0.006681817 -0.000506078 0.005018897 -0.000762881 -0.000789168 0.002876993 0.002873957 0.008241654 0.007952255 -0.003578973 -0.004019680 -0.005169963 0.012886444 -0.004487725 -0.002925290 0.004214249 0.005529534 -0.004944204 -0.015513686 -0.000606756 0.000000604 0.003310546 0.010771949 -0.004580741 -0.008320460 -0.010114879 -0.002175289 0.003775133 -0.001784552 0.009247764 -0.002369153 0.007392436 -0.009159611 0.002251312 -0.000764092 -0.003948729 0.001813908 0.000755510 -0.003601504 -0.000963046 -0.001796354 -0.004303860 0.064769241 0.016207008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2144.58811333241 -2144.58813919199 -0.000025859576 -2144.58813864327 0.000000548724 -2144.58813943392 -0.000000790654 -2144.58813948506 -0.000000051145 -2144.58813950644 -0.000000021371 -2144.58813950794 -0.000000001503 -2144.58813950803 -0.000000000086 -2144.58813950804 -0.000000000018 -2144.58813951 9 2.136397929223e+03 -1.131773196272e+04 3.903359438948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365436 IEndB= 365436 NGot= 939524096 MDV= 939289883 LenX= 939289883 LenY= 939175198 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 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211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74104 1.22734 0.97817 1.00716 1.06487 0.90301 1.78911 1.81056 1.79546 0.21233 0.20922 0.21186 0.58002 0.85116 0.65479 0.33507 0.91596 0.57943 0.74105 1.22733 0.97823 1.00727 1.07113 0.87991 1.79172 1.79918 1.80416 0.21197 0.21079 0.21043 0.61383 0.70867 0.76703 0.38773 0.60631 0.78633 1.13233 0.85938 0.95282 0.89701 1.13183 1.13708 1.18009 0.31277 0.37433 0.39960 1.13232 0.85939 0.95246 0.89547 1.04781 1.13585 1.26648 0.24912 0.37641 0.45834 1.13236 0.85938 0.95318 0.89092 1.15483 1.12589 1.16573 0.37709 0.35697 0.40990 1.13248 0.85921 0.97049 0.86115 1.09644 1.16930 1.12570 0.22057 0.41959 0.38889 1.13238 0.85936 0.95589 0.88700 1.17522 1.11427 1.15372 0.41529 0.32584 0.38750 1.13236 0.85939 0.95264 0.89151 1.14713 1.22894 1.06997 0.37588 0.47243 0.30276 1.13250 0.85919 0.97145 0.86038 1.10856 1.15047 1.12592 0.38037 0.28253 0.38631 1.13255 0.85914 0.97892 0.85131 1.12078 1.03941 1.21311 0.32645 0.31382 0.38756 1.15927 0.83117 0.82519 0.80957 0.94634 0.99756 1.14309 0.23245 0.27403 0.43426 1.15925 0.83124 0.83019 0.75682 0.96743 1.18165 0.93945 0.21376 0.50838 0.17546 1.15927 0.83117 0.82534 0.80457 1.08490 0.94932 1.05078 0.38382 0.23817 0.34060 1.17424 0.81405 0.71855 0.72756 0.93375 0.87243 0.87808 0.22984 0.14126 0.15801 1.17436 0.81390 0.75171 0.39420 0.88229 0.87754 0.82861 -0.17821 -0.17418 -0.04593 1.17436 0.81406 0.73428 0.57309 0.80772 0.86775 0.91744 0.05012 0.04716 0.13714 1.17434 0.81383 0.71968 0.72315 0.81731 0.91159 0.85923 0.12789 0.28049 0.23954 1.17434 0.81394 0.74946 0.53938 0.87458 0.90851 0.84482 0.08930 0.21290 0.23894 1.17436 0.81394 0.72438 0.68450 0.84072 0.91421 0.83491 0.14206 0.13075 0.16566 1.17438 0.81389 0.76760 0.31244 0.90593 0.82427 0.81960 -0.09130 0.04603 0.12507 1.17436 0.81391 0.76593 0.32565 0.85940 0.82581 0.86928 -0.00717 0.07105 0.09251 1.17438 0.81410 0.72142 0.77026 0.81675 0.96120 0.84772 0.07060 0.30260 0.15903 1.17434 0.81413 0.73219 0.57946 0.85532 0.85873 0.88654 0.05786 0.07639 0.13193 1.17441 0.81410 0.72452 0.78349 0.93231 0.82756 0.86115 0.28890 0.16043 0.12732 1.17474 0.81383 0.81780 0.23683 0.92285 0.74961 0.73168 0.10138 0.11911 0.12021 1.17435 0.81409 0.73626 0.55347 0.89875 0.82414 0.87512 0.12052 0.03627 0.04751 1.17475 0.81390 0.81495 0.26012 0.73453 0.92992 0.73930 0.11557 0.09669 0.10797 1.17472 0.81391 0.81430 0.23210 0.84827 0.78524 0.77696 0.13435 0.16043 0.06185 0.51058 0.24672 0.51199 0.23761 0.50682 0.24129 0.51453 0.22817 0.50750 0.22004 0.50803 0.18691 0.51160 0.21980 0.50618 0.20958 0.51007 0.20383 0.49708 0.20680 0.49161 0.18797 0.50695 0.21744 0.47057 0.18158 0.46870 0.17524 0.49678 0.21385 0.49724 0.20198 0.49515 0.20458 0.48978 0.18316 0.47164 0.14841 0.47155 0.14858 0.47110 0.14567 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 46 47 48 49 S S O O O O O O O O N N N 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 H 0.133428 0.196937 -0.377235 -0.373662 -0.426262 -0.243820 -0.406460 -0.433012 -0.257684 -0.223049 -0.652940 -0.563610 -0.667956 -0.647751 0.675687 -0.123114 -0.667035 -0.446180 -0.425505 0.302100 0.209265 -0.638070 -0.166875 -0.694181 0.211964 -0.080481 0.212285 0.197874 0.242699 0.250401 0.251891 0.257295 0.272454 0.305060 0.268604 0.284239 0.286102 0.296119 0.320420 0.275608 0.347857 0.356053 0.289371 0.300783 0.300275 0.327062 0.379948 0.379868 0.383234 0.00000 -2.63039698e+00 1.47201225e+00 1.17456198e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6858 3.7415 2.9854 8.2226 -144.4595 -190.2219 -173.6151 8.3503 11.7532 7.6251 24.9726 -20.7897 -4.1829 8.3503 11.7532 7.6251 -340.3535 165.3049 10.2440 -38.7836 36.6117 91.8383 -4.1342 46.6070 44.1798 -23.5604 -11492.3336 -3976.5250 -1455.2240 95.0562 967.9676 315.8444 -117.0919 431.2497 -322.8011 -2859.5361 -2181.0222 -806.2211 -75.2477 49.7161 54.4604 0 -2144.5881395 5.543E-9 1.303E-5 18.5665468,-15.4566585,-3.1098882,6.2082401,8.738195,5.6691123 C01 [X(C15H21N3O8S2)] -2.630397 1.4720123 1.174562 @ -0.000012046 0.000000170 0.000000971 -0.000023575 -0.000002742 -0.000008463 0.000007275 0.000007429 0.000000168 0.000006391 0.000008435 0.000007166 -0.000006490 0.000008095 0.000004315 -0.000021196 0.000003364 0.000001181 0.000012808 0.000006552 -0.000007891 0.000004509 -0.000001938 -0.000012428 0.000009052 0.000027302 -0.000009319 0.000001580 -0.000001743 -0.000003700 0.000002485 0.000010996 -0.000018522 0.000000973 0.000006510 0.000005900 -0.000006261 -0.000004966 -0.000020397 0.000002074 -0.000010973 -0.000001650 0.000008997 0.000017149 -0.000001194 0.000014516 -0.000023814 0.000011454 0.000015121 -0.000013522 -0.000004774 -0.000024365 -0.000009771 0.000004000 0.000018304 0.000010841 -0.000000807 0.000001074 -0.000001656 0.000005912 -0.000004239 -0.000006175 -0.000008103 -0.000012858 -0.000003134 0.000020562 -0.000003876 0.000005535 -0.000020169 0.000024822 0.000017815 0.000008407 0.000011250 -0.000009168 -0.000013588 0.000004562 0.000019622 0.000013190 -0.000026732 -0.000042207 0.000023128 -0.000004287 0.000020675 0.000006601 -0.000001100 -0.000001464 -0.000003690 -0.000003179 0.000000700 -0.000002569 -0.000004653 0.000008076 -0.000001997 0.000000261 0.000001632 -0.000000683 0.000001413 -0.000003100 -0.000000747 0.000006116 0.000000651 0.000002304 0.000000169 -0.000009786 0.000003167 -0.000002617 0.000007362 -0.000001531 -0.000008046 -0.000003992 -0.000005060 -0.000006578 0.000001328 0.000011733 -0.000009812 -0.000008075 0.000006078 -0.000007679 -0.000010280 -0.000009202 0.000000522 -0.000001930 -0.000002343 -0.000000410 -0.000005406 0.000002030 -0.000026029 -0.000032273 0.000061076 0.000057319 0.000019478 -0.000026439 0.000000611 0.000000363 -0.000005761 -0.000001955 0.000001404 -0.000002240 0.000002840 0.000000950 -0.000003683 -0.000000605 -0.000010495 0.000001998 0.000003545 0.000006178 -0.000004393 414.3057999999998 AuxInfo=1/0/N:14,18,24,22,15,16,26,23,19,21,20,17,25,28,27,11,13,12,4,3,5,6,8,10,7,9,2,1/CRV:2.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,24.1,26.1/rA:49SSOOOO1OOO1O1NNNCC3CC3C3C3C3C3CCCC3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s14;s11s14;s1s15;s15;s2s18;s3s17;s4s19s20;s1;s12s22;s2;s5s6s16;s13s24;s7s9s23;s8s10s26;s14;s14;s16;s18;s22;s22;s23;s24;s24;s11;s11;s26;s3;s4;s12;s12;s13;s13;s5;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000189169 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C15H21N3O8S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 414.3057999999998 0 1 AuxInfo=1/0/N:14,18,24,22,15,16,26,23,19,21,20,17,25,28,27,11,13,12,4,3,5,6,8,10,7,9,2,1/CRV:2.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,24.1,26.1/rA:49SSOOOO1OOO1O1NNNCC3CC3C3C3C3C3CCCC3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s14;s11s14;s1s15;s15;s2s18;s3s17;s4s19s20;s1;s12s22;s2;s5s6s16;s13s24;s7s9s23;s8s10s26;s14;s14;s16;s18;s22;s22;s23;s24;s24;s11;s11;s26;s3;s4;s12;s12;s13;s13;s5;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20078.inp" -scrdir="/scratch/" chk=000189169-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189169 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 32 32 16 16 16 16 16 16 16 16 14 14 14 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 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 0 0 0 0 0 0 0 2 2 2 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 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 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| 0.000274 0.000068 0.078023 0.024779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.097267e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3133.3864508869 338 780 338 114 114 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 49 49 49 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 0 0 0 0 414.3057999999998 AuxInfo=1/0/N:14,18,24,22,15,16,26,23,19,21,20,17,25,28,27,11,13,12,4,3,5,6,8,10,7,9,2,1/CRV:2.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,24.1,26.1/rA:49SSOOOO1OOO1O1NNNCC3CC3C3C3C3C3CCCC3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s14;s11s14;s1s15;s15;s2s18;s3s17;s4s19s20;s1;s12s22;s2;s5s6s16;s13s24;s7s9s23;s8s10s26;s14;s14;s16;s18;s22;s22;s23;s24;s24;s11;s11;s26;s3;s4;s12;s12;s13;s13;s5;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.499374 0.000000 3.029480 5.194721 0.000000 5.191042 3.058088 2.725064 0.000000 5.561672 7.298064 7.291806 7.882259 0.000000 5.233457 5.056327 6.198247 6.115945 2.311668 0.000000 4.092884 10.241506 6.948954 9.247384 7.004094 7.769662 0.000000 8.163797 4.875623 6.847819 5.301103 7.092631 5.555914 11.862374 0.000000 3.527983 8.613046 6.442043 8.232043 5.671975 6.100059 2.323057 10.712515 0.000000 8.621581 3.554148 6.915446 4.631540 8.282779 6.287731 12.523372 2.320140 11.157049 0.000000 4.391362 7.595787 6.884340 7.970693 2.716154 3.567798 4.886022 8.852152 3.156315 9.579611 0.000000 4.161400 9.334955 6.221565 8.288011 8.520098 8.440502 3.189391 12.107327 3.224857 12.185433 6.209975 0.000000 7.134707 4.134724 6.741961 5.545334 4.949224 3.145800 10.442099 2.748913 8.941608 3.561874 6.685249 10.792599 0.000000 3.255355 5.376462 5.060455 5.784403 3.788427 2.969693 5.490493 7.592424 3.544605 7.849292 2.462329 5.586157 5.598825 0.000000 2.877846 4.172889 3.774499 4.266211 4.564297 3.193076 6.155706 6.636601 4.509371 6.713671 3.844299 5.830210 5.025980 1.519791 0.000000 3.547160 6.298129 5.644012 6.569484 2.409630 2.503724 5.303392 7.493887 3.652507 8.193393 1.473521 6.250366 5.465905 1.555828 2.602704 0.000000 1.852275 4.650677 2.472513 3.716646 5.293507 4.213049 5.731952 6.793319 4.562899 6.963075 4.565128 5.323463 5.699678 2.588372 1.425107 3.338544 0.000000 4.163885 2.853162 4.217789 3.750798 5.120620 3.190208 7.550503 5.911965 5.813405 5.632322 4.845491 6.987325 4.274331 2.533050 1.411331 3.595723 2.424500 0.000000 4.655820 1.845598 3.699008 2.470198 6.162055 4.147415 8.425985 5.264603 6.900596 4.676405 6.139198 7.645798 4.251721 3.842028 2.461020 4.800699 2.805681 1.410262 0.000000 2.784965 4.125961 1.391305 2.416119 6.328677 5.002984 6.841697 6.255879 5.889821 6.230908 5.937218 6.152858 5.707415 3.896568 2.488617 4.630213 1.422773 2.827109 2.444135 0.000000 4.128959 2.793579 2.407173 1.391052 6.706498 4.967182 8.139511 5.437353 6.956761 5.018706 6.618127 7.304487 5.011099 4.395436 2.876693 5.240117 2.460048 2.461449 1.417777 1.424343 0.000000 1.914319 7.114319 3.970342 5.987398 6.811766 6.395433 3.696677 9.663455 2.994970 9.780788 4.978668 2.454769 8.471819 3.738062 3.591085 4.499236 2.885394 4.780016 5.345790 3.741173 4.939789 0.000000 2.832261 8.614330 5.239133 7.459460 7.325920 7.344678 2.420986 10.934078 2.501403 11.210168 5.226874 1.472089 9.678892 4.669028 4.878092 5.128341 4.252160 6.159507 6.830237 5.168494 6.430616 1.536733 0.000000 7.052324 1.903155 6.183344 4.329312 6.356294 4.090256 10.633077 3.760198 8.938789 2.888930 7.253989 10.246506 2.454175 5.447524 4.544764 5.985668 5.278420 3.280998 2.839134 5.037660 3.909555 7.967392 9.368601 0.000000 4.709577 6.017756 6.253121 6.689631 1.402410 1.250978 6.740442 6.518977 5.158621 7.396809 2.451537 7.752622 4.288861 2.574618 3.234855 1.527945 4.123029 3.729242 4.827944 5.161509 5.456112 5.872663 6.610792 5.259196 0.000000 6.762682 2.897718 5.833509 4.238715 5.828300 3.798749 10.416513 2.415636 8.951019 2.490863 7.133339 10.387884 1.473194 5.582240 4.652858 5.779420 5.147907 3.703581 3.238295 4.846343 3.905028 8.002616 9.339553 1.543684 4.911757 0.000000 3.218142 9.019564 6.101852 8.207319 6.434940 6.853526 1.396964 11.024629 1.254054 11.499540 4.154262 2.468428 9.511615 4.311989 4.960653 4.421087 4.643091 6.322539 7.231457 5.819223 7.040588 2.548067 1.541690 9.489568 5.931660 9.407444 0.000000 7.855021 3.585248 6.453104 4.537906 7.132356 5.248200 11.653949 1.405022 10.321713 1.247545 8.584183 11.579597 2.465652 7.035407 5.995357 7.205294 6.278001 5.047271 4.288173 5.704068 4.660046 9.153344 10.517479 2.531393 6.326952 1.528665 10.686903 0.000000 2.990362 6.155059 5.215051 6.295843 4.501643 4.034053 4.625780 8.596052 2.569165 8.808089 2.521331 4.567116 6.691252 1.106131 2.172751 2.127884 2.836450 3.328016 4.547689 4.213474 4.924374 2.991551 3.749059 6.435157 3.465768 6.611467 3.364360 8.034332 0.000000 4.327965 5.279241 5.910122 6.246559 3.972689 2.919111 6.305568 7.777302 4.171392 7.869427 2.753080 6.252857 5.538523 1.103430 2.164071 2.169096 3.472952 2.617449 4.025222 4.646868 4.874179 4.596699 5.509001 5.232237 2.754602 5.603603 5.099990 7.108929 1.775725 0.000000 2.825583 6.498341 5.000184 6.261246 2.753548 3.034913 4.865892 7.331655 3.649887 8.190232 2.177586 6.015919 5.647176 2.170592 2.724592 1.120599 2.961394 3.883288 4.870358 4.188750 5.009060 4.140614 4.730359 6.283234 2.111886 5.862658 4.121270 7.174397 2.550452 3.070208 0.000000 5.037683 2.990739 5.311298 4.636742 5.017332 2.951821 8.084886 6.124571 6.151584 5.757702 4.824472 7.581238 4.117741 2.711776 2.162103 3.736770 3.417171 1.093666 2.171388 3.920742 3.447421 5.534930 6.831630 3.055913 3.644556 3.762195 6.836250 5.189572 3.583539 2.340153 4.295189 0.000000 2.469158 6.665875 4.429230 6.015510 6.520964 5.947338 4.138920 9.572188 2.786432 9.556345 4.541357 2.763166 8.139921 3.093210 3.121591 4.120795 2.853053 4.228033 4.971107 3.867510 4.849254 1.102148 2.193334 7.496624 5.486087 7.706850 2.796802 8.950856 2.259454 3.781158 4.041219 4.834109 0.000000 2.499943 7.088249 3.630773 5.665014 7.721619 7.103168 4.517646 9.842405 4.049605 9.794240 6.021866 2.681461 8.881012 4.542719 4.092442 5.425407 3.198476 5.092213 5.398491 3.652009 4.804826 1.099251 2.168998 8.164202 6.712032 8.242266 3.496099 9.279833 3.897440 5.351610 5.033975 5.929642 1.804330 0.000000 2.994703 9.138260 5.188804 7.649738 7.773646 7.899935 2.445541 11.131729 3.315026 11.521942 5.888608 2.095203 10.095153 5.429366 5.496490 5.719262 4.644594 6.791545 7.328988 5.389164 6.743281 2.176830 1.103302 9.898347 7.146819 9.731140 2.151552 10.817069 4.613674 6.359744 5.131328 7.557801 3.101025 2.512539 0.000000 8.140410 2.433084 7.132896 5.040474 7.241142 5.000140 11.717870 3.924634 9.983060 2.616247 8.236882 11.261319 2.964943 6.473533 5.610608 7.015380 6.351007 4.302825 3.794141 6.038706 4.821976 9.009100 10.425879 1.101140 6.211526 2.205039 10.559410 2.628839 7.455736 6.167590 7.354340 3.972396 8.509969 9.167936 10.968794 0.000000 6.858904 2.461135 6.466606 4.955072 5.685079 3.391216 10.169766 4.505081 8.340180 3.937990 6.489594 9.873639 2.505900 4.799754 4.155771 5.333822 5.141042 2.926859 2.981969 5.196567 4.251492 7.689311 9.023850 1.099876 4.571446 2.170628 9.008378 3.438432 5.811139 4.423243 5.799819 2.382587 7.112410 8.005405 9.639584 1.796985 0.000000 5.033127 8.304442 7.533208 8.656640 2.338211 3.846171 5.196971 9.060635 3.800489 9.998207 1.023512 6.943472 6.910325 3.390273 4.676216 2.109728 5.321906 5.639581 6.889546 6.649285 7.340677 5.786856 5.904931 7.786875 2.636619 7.524394 4.710911 8.932833 3.519462 3.662201 2.581035 5.599513 5.456395 6.843094 6.457057 8.747643 7.027349 0.000000 4.114984 8.012615 6.849930 8.179159 3.696985 4.439999 4.007976 9.586116 2.182714 10.222277 1.026251 5.324525 7.513701 2.655234 4.034534 2.093844 4.584651 5.179154 6.454928 6.001617 6.821514 4.387102 4.426392 7.886816 3.369571 7.828396 3.251865 9.272709 2.262408 3.061096 2.544066 5.256808 3.968893 5.468167 5.137184 8.893457 7.152453 1.721090 0.000000 5.776374 2.842393 4.750502 3.403767 5.567662 3.644253 9.548217 2.762271 8.217864 3.042966 6.662545 9.507761 2.169396 5.014656 3.931416 5.232572 4.202371 3.172233 2.609618 3.817297 2.994669 7.085006 8.421816 2.172780 4.581342 1.119290 8.566823 2.120445 5.979265 5.235337 5.153605 3.542396 6.890389 7.291354 8.749007 3.057676 2.700435 7.094312 7.272958 0.000000 2.368134 6.018583 1.002537 3.715045 7.140229 6.346030 6.091058 7.504152 5.825275 7.764681 6.542056 5.550594 7.256066 4.968028 3.899535 5.421698 2.480731 4.641810 4.388917 1.945854 3.233677 3.384617 4.483051 6.899394 6.201032 6.497181 5.352088 7.205871 4.968222 5.925379 4.666007 5.720072 4.041047 3.112046 4.311283 7.898143 7.074483 7.153964 6.408961 5.398075 0.000000 6.016751 2.413157 3.714387 1.002512 8.145387 6.202201 10.060106 4.888460 8.896648 3.850450 8.398927 9.080673 5.221553 6.177892 4.689063 6.986902 4.404440 3.886521 2.486180 3.239922 1.948263 6.785825 8.286110 3.739563 6.937269 3.807701 8.973393 3.952530 6.788211 6.489262 6.796440 4.595723 6.697610 6.500906 8.544619 4.296268 4.501155 9.080049 8.685519 3.191405 4.694961 0.000000 4.552618 9.170229 6.628666 8.445693 8.457152 8.293019 3.662419 12.213246 3.108486 12.184236 6.015479 1.023611 10.725196 5.352520 5.725885 6.150081 5.454313 6.800631 7.557302 6.366131 7.392802 2.763677 2.123482 10.072475 7.641098 10.347089 2.742325 11.601309 4.289390 5.861433 6.100957 7.271635 2.651759 3.077647 2.994655 11.054973 9.623215 6.812682 5.118816 9.541312 6.062825 9.161718 0.000000 4.928759 10.337289 6.997811 9.183571 9.231788 9.316014 3.179157 12.996213 3.785047 13.137713 6.890821 1.022133 11.716624 6.500973 6.795854 7.043575 6.241038 7.984295 8.634755 7.043507 8.240675 3.364728 2.126463 11.240009 8.560539 11.337272 2.893223 12.515423 5.468659 7.178534 6.760014 8.581688 3.767614 3.529756 2.355907 12.262864 10.868533 7.542232 5.957565 10.437453 6.259701 10.005690 1.717739 0.000000 7.539041 4.966125 7.098658 6.015507 5.129159 3.695766 10.807493 2.302253 9.460371 3.754075 7.142032 11.364116 1.023881 6.271255 5.715770 5.940640 6.242447 5.107508 5.026922 6.200252 5.593777 9.022195 10.174601 3.353989 4.700408 2.103748 9.974466 2.574537 7.349201 6.311477 5.993663 5.051184 8.784475 9.440054 10.505986 3.757268 3.521962 7.247928 7.998190 2.645943 7.576479 5.733507 11.364813 12.254797 0.000000 6.539658 4.310541 6.565207 5.702359 3.998602 2.138229 9.629864 3.663226 8.067272 4.456490 5.696064 10.089089 1.027497 4.750640 4.381707 4.531313 5.192064 3.784864 4.090015 5.444494 4.931636 7.839870 8.977289 2.773221 3.300312 2.097610 8.702842 3.375034 5.852221 4.663655 4.807688 3.555123 7.462195 8.346659 9.441783 3.476833 2.441699 5.916184 6.548609 2.458200 6.973181 5.507415 9.990003 11.002780 1.716634 0.000000 6.368319 7.366478 7.820286 8.147639 0.995463 2.387988 7.988599 6.683673 6.655423 7.983105 3.657876 9.471134 4.512014 4.528964 5.157652 3.283278 5.930808 5.495012 6.436609 6.836045 7.053105 7.684495 8.271268 6.194534 1.974544 5.587786 7.419945 6.810481 5.344864 4.592106 3.620494 5.299568 7.378944 8.551714 8.705914 6.984381 5.543272 3.259475 4.659572 5.489136 7.757119 8.312725 9.398716 10.201254 4.588621 3.616787 0.000000 4.706379 10.658720 7.663784 9.864697 6.731659 7.746807 0.996252 12.119178 2.414695 12.874742 4.597737 3.994404 10.558741 5.642197 6.503298 5.260537 6.248493 7.889462 8.869964 7.448782 8.698694 4.462830 3.297981 10.899797 6.634417 10.667739 1.976359 11.950434 4.822014 6.375239 4.919775 8.323053 4.751277 5.370062 3.428884 11.976488 10.363332 4.761515 3.725829 9.858886 6.834148 10.636325 4.301132 3.971589 10.903238 9.695580 7.712382 0.000000 8.960998 5.469548 7.417405 5.742747 8.057384 6.551203 12.719225 0.995377 11.629851 2.395576 9.832765 12.911634 3.692108 8.539965 7.526545 8.465123 7.603335 6.774733 6.008979 6.945352 6.081352 10.458975 11.744871 4.487090 7.508308 3.284795 11.896818 1.971647 9.527088 8.735268 8.265822 7.010757 10.405825 10.573382 11.899491 4.485172 5.322051 10.036394 10.554648 3.624731 8.112577 5.273162 13.044674 13.793429 3.211429 4.637264 7.629052 13.003932 0.000000 C15H21N3O8S2 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 0 0 0 0 414.3057999999998 AuxInfo=1/0/N:14,18,24,22,15,16,26,23,19,21,20,17,25,28,27,11,13,12,4,3,5,6,8,10,7,9,2,1/CRV:2.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,24.1,26.1/rA:49SSOOOO1OOO1O1NNNCC3CC3C3C3C3C3CCCC3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s14;s11s14;s1s15;s15;s2s18;s3s17;s4s19s20;s1;s12s22;s2;s5s6s16;s13s24;s7s9s23;s8s10s26;s14;s14;s16;s18;s22;s22;s23;s24;s24;s11;s11;s26;s3;s4;s12;s12;s13;s13;s5;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2475703 0.0844539 0.0707651 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= 23871 NPrTT= 119965 LenC2= 19001 LenP2D= 56206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.83D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 320 320 320 320 320 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2143.91405593921 -2143.71158188495 0.202474054257 -2144.36688695541 -0.655305070459 -2144.05339060376 0.313496351651 -2144.51959956262 -0.466208958857 -2144.58546219865 -0.065862636027 -2144.58797308094 -0.002510882291 -2144.58816650496 -0.000193424021 -2144.58823257574 -0.000066070780 -2144.58824238183 -0.000009806093 -2144.58808509627 0.000157285556 -2144.58808682505 -0.000001728771 -2144.58808537016 0.000001454882 -2144.58808942227 -0.000004052109 -2144.58808954565 -0.000000123381 -2144.58808955458 -0.000000008931 -2144.58808955480 -0.000000000214 -2144.58808955488 -0.000000000079 -2144.58808955486 0.000000000018 -2144.58808955 19 2.136398176622e+03 -1.131773289210e+04 3.903360175040e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365992 IEndB= 365992 NGot= 939524096 MDV= 939289327 LenX= 939289327 LenY= 939174642 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523264 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= 680000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 5.04D+02 7.10D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 1.50D+02 2.50D+00. 147 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 4.98D-01 5.56D-02. 147 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 4.80D-04 1.74D-03. 126 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 7.36D-08 1.69D-05. 17 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 6.59D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 2.71D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 734 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.953 4.105 249.915 -16.364 3.398 188.190 534.897 30.134 477.551 -64.328 35.665 390.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9525.600S 2017-10-24T21:08:15.000+02:00 -88.10736 -88.09145 -18.83815 -18.82438 -18.81643 -18.79488 -18.78683 -18.78340 -18.78313 -18.77298 -14.01603 -13.97233 -13.97135 -10.06158 -10.05051 -10.04140 -9.98320 -9.97511 -9.97166 -9.95482 -9.95442 -9.94808 -9.94367 -9.93874 -9.92878 -9.92332 -9.90712 -9.90664 -7.70824 -7.69232 -5.73134 -5.72659 -5.71770 -5.71548 -5.71063 -5.70169 -1.04354 -1.03177 -1.02217 -0.97780 -0.96343 -0.96019 -0.95088 -0.94253 -0.84894 -0.81444 -0.81290 -0.79277 -0.75081 -0.72849 -0.70707 -0.69275 -0.66928 -0.66105 -0.64187 -0.62805 -0.61474 -0.59128 -0.56174 -0.55382 -0.54742 -0.53207 -0.52206 -0.50453 -0.48461 -0.48101 -0.47125 -0.46884 -0.46028 -0.45212 -0.44621 -0.44477 -0.44077 -0.43717 -0.43316 -0.42625 -0.41009 -0.40575 -0.39809 -0.39478 -0.38911 -0.38612 -0.38159 -0.37719 -0.37546 -0.36577 -0.36263 -0.35752 -0.35357 -0.35266 -0.34823 -0.34385 -0.33800 -0.33048 -0.32619 -0.31239 -0.30843 -0.30527 -0.30369 -0.29616 -0.29167 -0.28410 -0.28124 -0.27864 -0.26986 -0.25033 -0.24059 -0.23205 -0.22352 -0.21660 -0.19863 -0.18423 -0.17871 -0.17723 -0.08321 -0.06732 -0.05927 -0.05371 -0.02960 -0.01086 -0.00055 0.01185 0.01581 0.02227 0.02473 0.03198 0.05475 0.06169 0.06811 0.08056 0.08703 0.09366 0.09870 0.10228 0.10371 0.11149 0.11663 0.12196 0.12458 0.12568 0.13225 0.14152 0.14703 0.15057 0.15476 0.15612 0.16307 0.16605 0.17178 0.17485 0.17768 0.18795 0.19213 0.19701 0.20758 0.21384 0.22409 0.22586 0.22821 0.23585 0.24122 0.24242 0.25278 0.25871 0.26510 0.27659 0.28701 0.28917 0.29481 0.30169 0.30464 0.31139 0.31984 0.32480 0.32848 0.33452 0.34158 0.34355 0.35042 0.35561 0.35868 0.36919 0.37220 0.37928 0.38307 0.39032 0.39768 0.40139 0.40182 0.40886 0.41411 0.42417 0.42731 0.43215 0.43715 0.43997 0.45067 0.45426 0.46507 0.46801 0.47473 0.48387 0.48669 0.49063 0.49484 0.50233 0.50570 0.51176 0.51467 0.52085 0.52857 0.54094 0.54722 0.55539 0.55845 0.56767 0.58085 0.58629 0.58909 0.59325 0.60429 0.61106 0.61698 0.63534 0.64223 0.65082 0.65922 0.65976 0.66631 0.67687 0.69761 0.70313 0.70969 0.71892 0.72760 0.74716 0.75192 0.75820 0.77214 0.77567 0.78646 0.78859 0.79653 0.80729 0.81453 0.82112 0.82441 0.83665 0.84892 0.85459 0.86453 0.87238 0.88130 0.88449 0.89876 0.90527 0.91556 0.92051 0.93872 0.94406 0.95121 0.96838 0.96974 0.98323 0.98870 1.00449 1.01302 1.03110 1.03783 1.04445 1.06793 1.07605 1.08126 1.10689 1.11387 1.12643 1.13856 1.15039 1.16243 1.16443 1.17174 1.21279 1.24039 1.24875 1.26911 1.29258 1.30461 1.31732 1.35264 1.38536 1.40274 1.41278 1.44259 1.47354 1.57505 1.57990 1.60869 1.68944 1.70062 1.71937 1.75018 1.76069 5.14362 5.15492 5.18353 5.23236 5.24106 5.28703 7.48387 7.54976 22.29593 22.35980 22.37818 22.39622 22.52267 22.54893 22.57071 22.58661 22.61112 22.61959 22.64116 22.68015 22.68593 22.71638 22.80927 31.43726 31.50235 31.50604 41.42328 41.43792 41.44445 41.52017 41.52255 41.52916 41.53361 41.54149 191.73883 191.81477 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 46 47 48 49 S S O O O O O O O O N N N 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 H 0.133662 0.196760 -0.377242 -0.373656 -0.426269 -0.243783 -0.406476 -0.433007 -0.257698 -0.223064 -0.653047 -0.563630 -0.667942 -0.648062 0.675619 -0.122764 -0.667034 -0.446285 -0.425253 0.302228 0.209251 -0.638337 -0.166741 -0.694235 0.211909 -0.080543 0.212334 0.197926 0.242791 0.250418 0.251799 0.257278 0.272477 0.305062 0.268574 0.284239 0.286144 0.296146 0.320411 0.275622 0.347819 0.356044 0.289366 0.300776 0.300284 0.327065 0.379968 0.379867 0.383229 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O O O O O O N N N C C C C C C C C C C C C C C C 0.133662 0.196760 -0.029422 -0.017612 -0.046301 -0.243783 -0.026609 -0.049778 -0.257698 -0.223064 -0.036491 0.026512 -0.040593 -0.154854 0.675619 0.129035 -0.667034 -0.189006 -0.425253 0.302228 0.209251 -0.060799 0.101832 -0.123852 0.211909 0.195079 0.212334 0.197926 0.00000 2.75058018e+00 1.54760624e+00 -7.14102298e-01 3.41953401e+02 4.10535313e+00 2.49914854e+02 -1.63639356e+01 3.39764977e+00 1.88190152e+02 -9.0548 -4.4267 -0.0015 -0.0014 -0.0003 7.2420 13.4691 26.3639 29.7136 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3810 26.3036 29.6593 33.0015 38.8253 41.4988 48.7785 53.4812 62.5886 68.4853 76.3392 81.1191 95.5657 109.6069 115.3532 133.6047 154.8726 168.7557 202.6487 229.9052 240.6792 246.3925 254.7888 261.3301 272.5655 280.8767 295.4141 302.6361 312.8584 318.8202 323.2326 324.3582 339.3198 360.4981 363.6363 382.5333 386.1129 405.6277 458.0214 467.3485 481.0130 491.9789 511.4206 523.4675 534.6547 548.8370 568.7821 571.4242 577.7291 581.4997 587.2916 602.9699 603.5470 619.9088 622.3255 650.3290 659.4734 668.7777 687.1505 698.0732 705.5719 719.7631 746.7435 760.9394 766.9310 778.6646 784.5512 801.1922 864.0328 876.6289 909.4746 924.4243 945.1051 995.8906 1000.5653 1011.5046 1013.9222 1049.1298 1052.5233 1057.2649 1102.0783 1107.0141 1109.9536 1114.4279 1118.1330 1169.2291 1174.2961 1190.8195 1197.2945 1210.7620 1224.0244 1233.3008 1241.1376 1252.9134 1262.5669 1267.5071 1270.6286 1277.9166 1282.7919 1303.0374 1312.9961 1334.2274 1349.2934 1364.3474 1380.2902 1381.4929 1389.5832 1407.0818 1425.9838 1438.2903 1464.1180 1471.8852 1563.0188 1605.3575 1632.7017 1639.4722 1645.3274 1653.7064 1659.3827 1672.4797 2846.9829 2857.9296 3002.5285 3049.3290 3055.5655 3060.0188 3072.4013 3135.0689 3136.3661 3154.9232 3348.6412 3356.4268 3442.6162 3452.0142 3482.4252 3503.2041 3513.5698 3517.3683 3583.9618 3592.1428 3619.7749 7.9372 7.5967 7.5024 6.8933 6.8286 8.5257 7.6878 7.0718 9.4870 6.0470 6.0887 7.0838 5.7876 7.1944 6.9820 8.0784 4.7963 5.1078 10.0729 5.2192 4.1912 3.8660 3.7387 5.0404 3.9342 3.2992 1.7285 2.7491 3.5583 3.2320 3.6922 4.8279 4.2841 3.4600 3.2584 1.8462 1.2616 3.0356 7.4047 3.9790 3.7289 3.9047 4.1609 4.4140 1.3318 5.3346 3.8419 3.1696 1.1062 2.4966 1.5280 1.3632 1.4987 4.3633 1.4664 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