Gaussian 09 GINC-KIMIK2075 CBGUSER 000281498 EM64L-G09RevD.01 23-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 278.1974999999998 0 1 AuxInfo=1/0/N:22,21,20,18,15,8,9,6,7,14,13,19,10,12,11,17,16,5,4,3,2,1/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43OOO1NC3CCCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7;s5s8;s5;s9s11;s11;s12;s10;s1s13;s2s14s16;s15;s3s18;s1;s2;s19;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24466.inp" -scrdir="/scratch/" chk=000281498.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 000281498 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 18 18 19 20 20 20 21 21 21 22 22 22 16 20 17 21 19 5 6 7 10 11 8 23 24 9 25 26 10 27 28 12 29 30 15 12 13 14 16 31 17 32 18 33 17 19 34 22 35 36 37 38 39 40 41 42 43 1.3845 1.4514 1.3702 1.452 1.2202 1.4185 1.5025 1.4846 1.3762 1.4658 1.5505 1.1061 1.108 1.5398 1.1178 1.1099 1.5164 1.103 1.1047 1.5035 1.1085 1.1119 1.4317 1.4098 1.4046 1.3982 1.3919 1.0927 1.4022 1.0894 1.3512 1.1054 1.4255 1.4709 1.084 1.5059 1.0954 1.0937 1.0968 1.0949 1.0958 1.0956 1.0992 1.0967 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 5 5 6 4 4 10 4 4 4 8 8 23 4 4 4 9 9 25 6 6 6 10 10 27 7 7 7 12 12 29 5 5 8 5 5 12 9 9 11 11 11 16 12 12 17 10 10 18 1 1 13 2 2 14 15 15 19 3 3 18 1 1 1 35 35 36 2 2 2 38 38 39 19 19 19 41 41 42 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 21 6 7 7 10 11 11 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 12 29 30 29 30 30 8 15 15 12 13 13 11 14 14 16 31 31 17 32 32 18 33 33 13 17 17 14 16 16 19 34 34 18 22 22 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 117.0021 118.2986 108.7245 119.5716 119.6264 111.4008 117.5295 131.0667 104.1409 112.5162 108.0567 111.8577 112.1199 108.1152 112.9399 106.2026 110.7774 109.4074 110.2431 107.0152 104.4931 112.0231 111.2875 111.1488 110.7343 107.2166 111.2562 109.3426 110.444 111.3128 108.7257 105.6129 109.5519 127.1751 123.2703 117.6782 122.1932 120.1257 118.7086 121.2665 120.0139 120.1564 119.1888 120.6544 120.0805 121.3548 118.5643 126.176 115.6739 118.1498 124.5674 115.6274 119.8004 112.6791 127.5148 119.804 120.0673 122.6466 117.2847 122.8776 120.8432 116.2783 110.875 110.1394 101.6236 111.7471 110.9769 111.0546 110.005 109.9974 101.7534 110.9752 111.903 111.8429 111.0211 111.4615 111.5016 107.5427 107.6037 107.5099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 16 16 16 21 21 17 17 17 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 11 11 4 4 10 10 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 27 27 28 28 7 7 29 29 30 30 5 5 8 8 5 5 13 13 5 5 12 12 9 9 11 11 11 11 31 31 12 12 32 32 10 10 33 33 1 1 13 13 15 15 34 34 3 3 3 18 18 18 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 16 16 20 20 20 17 17 21 21 21 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 22 22 13 17 35 36 37 14 16 38 39 40 10 11 10 11 8 23 24 8 23 24 9 25 26 9 25 26 8 15 8 15 12 13 12 13 10 27 28 10 27 28 10 27 28 12 29 30 12 29 30 12 29 30 5 15 5 15 5 15 11 14 11 14 11 14 18 33 18 33 9 14 9 14 16 31 16 31 17 32 17 32 1 17 1 17 2 16 2 16 19 34 19 34 2 14 2 14 3 22 3 22 41 42 43 41 42 43 12.2493 -168.5511 55.8441 -68.3654 173.853 -178.4814 2.0442 61.3966 -61.143 -179.837 -12.4597 166.9793 -154.8772 24.5618 13.0637 -108.2725 132.4415 155.4573 34.121 -85.165 15.2449 -104.6709 139.4691 -123.1116 116.9727 1.1126 6.1869 -173.2232 -173.1532 7.4367 -33.531 147.0803 145.7761 -33.6126 -9.1182 -129.5518 110.4305 112.6554 -7.7782 -127.7959 -125.6981 113.8683 -6.1494 -45.2648 -168.623 75.5749 72.7928 -50.5655 -166.3675 -169.7812 66.8605 -48.9416 2.2847 -178.2774 123.3003 -57.2618 -117.636 61.8018 38.311 -142.898 160.5363 -20.6727 -83.5326 95.2585 176.4727 -3.3451 -2.8624 177.3198 0.4037 -178.4029 179.8056 0.999 177.679 -2.0784 -1.6951 178.5475 -178.7786 1.0064 -0.0032 179.7818 -179.4477 1.3839 0.3061 -178.8623 -179.8217 -0.3021 0.3874 179.907 -178.864 0.6982 0.9498 -179.488 -0.188 -179.6292 179.0524 -0.3887 4.7701 -175.5642 -174.8151 4.8506 -1.5498 118.3206 -121.5244 178.7772 -61.3524 58.8026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 13236 LenP2D= 41538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.87D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00181 0.00438 0.00533 0.00740 0.00976 0.01133 0.01165 0.01173 0.01326 0.01430 0.01561 0.01687 0.01739 0.01928 0.01977 0.01985 0.02012 0.02074 0.02093 0.02207 0.02247 0.02306 0.02676 0.02752 0.03569 0.03661 0.03982 0.04397 0.04701 0.05526 0.05588 0.05762 0.06121 0.07256 0.07386 0.08130 0.08201 0.08473 0.08843 0.08963 0.09213 0.09982 0.10090 0.10518 0.10612 0.10735 0.11467 0.15475 0.15896 0.15976 0.15993 0.16013 0.16040 0.16057 0.16118 0.16228 0.16300 0.16371 0.16470 0.16724 0.20039 0.20831 0.21569 0.22106 0.23192 0.23285 0.24021 0.24250 0.24617 0.24800 0.24976 0.24992 0.25102 0.25985 0.27244 0.28123 0.28857 0.30326 0.30853 0.31676 0.31812 0.31966 0.32403 0.32554 0.32692 0.32709 0.32756 0.32934 0.33148 0.33227 0.33615 0.33782 0.33871 0.34046 0.34053 0.34092 0.34117 0.34179 0.34204 0.34341 0.34652 0.34864 0.35120 0.35301 0.35781 0.37038 0.38064 0.39181 0.39280 0.40821 0.41971 0.42721 0.43528 0.44547 0.45722 0.47300 0.49118 0.54178 0.55412 0.62319 0.74534 0.85467 RFO step: Lambda=-3.79183344D-07. 1 2 3 0.00148847 0.00000280 0.00000000 0.00000171 0.00000082 0.00000082 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 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 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 2.65342 2.78262 2.64063 2.79396 2.42361 2.63374 2.80130 2.77026 2.66582 2.78262 2.94553 2.08969 2.09860 2.91732 2.10458 2.08912 2.90063 2.09196 2.08852 2.87581 2.08760 2.09533 2.68489 2.69933 2.68465 2.66032 2.65994 2.05834 2.67114 2.06953 2.62852 2.07221 2.70966 2.77504 2.07380 2.89242 2.09092 2.09106 2.07794 2.08939 2.07897 2.08055 2.08109 2.09096 2.09250 2.04920 2.09923 1.94676 2.14255 2.15163 1.92941 2.05391 2.29987 1.80910 1.93021 1.91820 1.97266 1.95145 1.88198 1.89981 1.93790 1.89361 1.92192 1.93067 1.87992 1.82228 1.94635 1.94717 1.92568 1.95628 1.86762 1.92633 1.91652 1.89471 1.92974 1.92300 1.87248 1.89277 2.23147 2.15502 2.07601 2.13399 2.07290 2.08388 2.11997 2.07919 2.12733 2.08079 2.07349 2.13417 2.10783 2.04113 2.22720 2.07607 1.97947 2.15137 2.05072 2.08084 2.01195 2.19852 2.06997 2.09171 2.12726 2.06406 2.14372 2.09792 2.04155 1.95012 1.93756 1.82950 1.91225 1.91892 1.91396 1.93127 1.93986 1.81974 1.91160 1.92123 1.93880 1.91748 1.93823 1.92452 1.91094 1.90126 1.87053 0.06880 -3.09731 0.99365 -1.14675 3.07124 -2.58371 0.63914 0.87133 -1.25664 2.93640 0.17066 -2.97106 3.01275 -0.12897 -0.21400 -2.33312 1.87415 -3.05427 1.10980 -0.96612 0.72738 -1.39106 2.82941 -2.74868 1.41607 -0.64665 -0.04643 3.00176 3.09531 -0.13968 -0.27247 2.84300 2.86897 -0.29876 0.17265 -1.90673 2.28911 2.26304 0.18366 -1.90369 -1.89263 2.31118 0.22383 -0.90959 -3.04138 1.19968 1.21858 -0.91321 -2.95534 -2.98861 1.16279 -0.87933 -0.08458 -3.13779 2.00875 -1.04445 -2.19499 1.03500 0.59231 -2.56726 2.71629 -0.44327 -1.49999 1.62363 3.12190 -0.05400 -0.12595 2.98133 0.00788 -3.11616 -3.10851 0.05064 3.11191 -0.09082 -0.05576 3.02469 -3.12538 0.00463 -0.00171 3.12830 3.12753 0.01086 0.04683 -3.06984 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-0.00004 0.00004 -0.00001 -0.00003 0.00001 0.00004 -0.00003 0.00002 0.00013 -0.00016 -0.00001 0.00006 -0.00008 0.00005 0.00000 0.00019 -0.00017 0.00010 -0.00019 0.00007 -0.00076 -0.00133 0.00141 0.00140 0.00138 0.00200 0.00250 0.00261 0.00256 0.00258 0.00008 0.00002 -0.00004 -0.00010 -0.00058 -0.00081 -0.00077 -0.00050 -0.00073 -0.00069 -0.00018 -0.00018 -0.00007 -0.00030 -0.00030 -0.00019 0.00047 0.00070 0.00053 0.00077 0.00023 0.00011 0.00017 0.00005 0.00080 0.00102 0.00100 0.00100 0.00122 0.00120 0.00089 0.00111 0.00109 0.00039 0.00046 0.00039 0.00041 0.00048 0.00042 0.00029 0.00036 0.00029 -0.00079 -0.00103 -0.00098 -0.00122 -0.00098 -0.00123 -0.00027 -0.00014 -0.00030 -0.00018 -0.00042 -0.00029 0.00037 0.00037 0.00064 0.00064 -0.00005 -0.00018 0.00006 -0.00006 0.00034 0.00021 0.00022 0.00009 -0.00021 0.00014 -0.00008 0.00027 -0.00081 -0.00024 -0.00068 -0.00010 0.00055 0.00007 0.00021 -0.00026 -0.00006 0.00001 -0.00006 0.00001 0.00012 0.00063 -0.00042 0.00009 -0.00012 0.00022 -0.00019 0.00015 0.00336 0.00361 0.00370 0.00303 0.00329 0.00338 0.00014 -0.00005 -0.00014 -0.00009 0.00000 -0.00009 -0.00012 -0.00014 0.00013 0.00004 -0.00006 -0.00001 0.00005 0.00001 0.00005 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00007 -0.00001 -0.00003 -0.00004 -0.00005 -0.00002 0.00008 -0.00001 0.00006 -0.00001 0.00001 -0.00008 -0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00005 0.00007 -0.00004 -0.00002 -0.00003 -0.00001 -0.00004 0.00007 0.00004 0.00015 -0.00018 0.00000 -0.00006 0.00006 -0.00003 0.00012 0.00000 0.00015 -0.00007 -0.00017 0.00006 0.00007 0.00000 -0.00002 -0.00003 -0.00008 -0.00002 0.00006 0.00008 -0.00008 0.00009 -0.00013 0.00001 0.00000 0.00012 -0.00003 -0.00010 0.00001 -0.00009 0.00029 -0.00020 0.00000 0.00005 -0.00006 0.00005 -0.00009 0.00004 0.00003 0.00001 -0.00003 0.00004 0.00000 -0.00004 -0.00003 0.00021 -0.00019 -0.00009 0.00002 0.00007 -0.00005 0.00017 -0.00012 -0.00004 0.00001 0.00003 0.00000 -0.00010 0.00009 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00016 -0.00014 -0.00004 0.00000 0.00003 -0.00001 -0.00004 0.00009 -0.00003 0.00004 -0.00009 0.00004 -0.00097 -0.00083 0.00106 0.00104 0.00103 -0.00397 -0.00401 0.00375 0.00373 0.00384 -0.00030 0.00003 -0.00030 0.00004 -0.00034 -0.00056 -0.00043 -0.00041 -0.00064 -0.00050 -0.00018 -0.00024 -0.00018 -0.00013 -0.00019 -0.00013 0.00083 0.00084 0.00043 0.00044 0.00009 -0.00018 0.00051 0.00024 0.00078 0.00085 0.00092 0.00099 0.00106 0.00113 0.00083 0.00090 0.00097 0.00025 0.00029 0.00021 0.00036 0.00040 0.00032 0.00023 0.00027 0.00019 -0.00099 -0.00103 -0.00097 -0.00101 -0.00113 -0.00117 -0.00012 -0.00008 -0.00014 -0.00009 -0.00021 -0.00016 0.00049 0.00015 0.00051 0.00017 -0.00005 -0.00010 0.00020 0.00016 0.00017 0.00038 -0.00010 0.00011 -0.00021 0.00013 -0.00017 0.00017 0.00018 0.00004 -0.00003 -0.00017 0.00006 0.00011 -0.00027 -0.00022 -0.00020 -0.00012 0.00011 0.00020 -0.00013 -0.00017 0.00000 -0.00004 -0.00012 0.00010 -0.00021 0.00002 0.00144 0.00152 0.00161 0.00122 0.00130 0.00139 2.65356 2.78257 2.64049 2.79387 2.42361 2.63364 2.80118 2.77012 2.66595 2.78266 2.94546 2.08968 2.09865 2.91733 2.10463 2.08911 2.90065 2.09199 2.08850 2.87581 2.08759 2.09533 2.68482 2.69932 2.68462 2.66028 2.65990 2.05832 2.67123 2.06952 2.62858 2.07220 2.70967 2.77497 2.07377 2.89244 2.09090 2.09104 2.07795 2.08934 2.07903 2.08051 2.08107 2.09093 2.09249 2.04915 2.09931 1.94680 2.14270 2.15145 1.92941 2.05384 2.29993 1.80907 1.93033 1.91820 1.97281 1.95138 1.88181 1.89987 1.93797 1.89361 1.92190 1.93064 1.87984 1.82226 1.94641 1.94725 1.92560 1.95637 1.86749 1.92634 1.91652 1.89483 1.92970 1.92289 1.87249 1.89268 2.23176 2.15483 2.07601 2.13404 2.07284 2.08394 2.11988 2.07923 2.12736 2.08080 2.07346 2.13421 2.10783 2.04109 2.22717 2.07628 1.97928 2.15128 2.05075 2.08091 2.01190 2.19869 2.06985 2.09167 2.12727 2.06409 2.14372 2.09782 2.04165 1.95013 1.93757 1.82951 1.91226 1.91888 1.91396 1.93144 1.93972 1.81970 1.91160 1.92127 1.93879 1.91744 1.93833 1.92448 1.91098 1.90117 1.87057 0.06783 -3.09814 0.99471 -1.14571 3.07226 -2.58768 0.63513 0.87508 -1.25290 2.94024 0.17035 -2.97103 3.01245 -0.12893 -0.21434 -2.33369 1.87372 -3.05468 1.10916 -0.96662 0.72720 -1.39130 2.82922 -2.74881 1.41588 -0.64679 -0.04560 3.00260 3.09574 -0.13924 -0.27238 2.84282 2.86948 -0.29851 0.17343 -1.90587 2.29003 2.26403 0.18472 -1.90256 -1.89180 2.31208 0.22480 -0.90934 -3.04109 1.19988 1.21894 -0.91281 -2.95502 -2.98838 1.16306 -0.87915 -0.08557 -3.13882 2.00778 -1.04547 -2.19612 1.03383 0.59219 -2.56733 2.71616 -0.44337 -1.50020 1.62346 3.12239 -0.05385 -0.12544 2.98151 0.00782 -3.11626 -3.10831 0.05080 3.11208 -0.09044 -0.05586 3.02480 -3.12559 0.00476 -0.00188 3.12847 3.12771 0.01090 0.04680 -3.07001 -3.10984 -0.04309 0.04258 3.10934 -3.12133 0.00116 0.05329 -3.10740 -0.02205 -3.08000 3.09618 0.03824 0.04018 -3.10059 -3.08300 0.05942 0.11614 2.23288 -1.97945 -3.02626 -0.90952 1.16134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000033 0.008941 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.961714e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 18 18 19 20 20 20 21 21 21 22 22 22 16 20 17 21 19 5 6 7 10 11 8 23 24 9 25 26 10 27 28 12 29 30 15 12 13 14 16 31 17 32 18 33 17 19 34 22 35 36 37 38 39 40 41 42 43 1.4041 1.4725 1.3974 1.4785 1.2825 1.3937 1.4824 1.466 1.4107 1.4725 1.5587 1.1058 1.1105 1.5438 1.1137 1.1055 1.5349 1.107 1.1052 1.5218 1.1047 1.1088 1.4208 1.4284 1.4207 1.4078 1.4076 1.0892 1.4135 1.0951 1.391 1.0966 1.4339 1.4685 1.0974 1.5306 1.1065 1.1065 1.0996 1.1057 1.1001 1.101 1.1013 1.1065 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 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 16 17 5 5 6 4 4 10 4 4 4 8 8 23 4 4 4 9 9 25 6 6 6 10 10 27 7 7 7 12 12 29 5 5 8 5 5 12 9 9 11 11 11 16 12 12 17 10 10 18 1 1 13 2 2 14 15 15 19 3 3 18 1 1 1 35 35 36 2 2 2 38 38 39 19 19 19 41 41 42 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 21 6 7 7 10 11 11 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 12 29 30 29 30 30 8 15 15 12 13 13 11 14 14 16 31 31 17 32 32 18 33 33 13 17 17 14 16 16 19 34 34 18 22 22 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 117.4103 120.2771 111.5412 122.7589 123.2791 110.5471 117.6802 131.7727 103.6538 110.5928 109.9047 113.0252 111.8098 107.8293 108.8511 111.0334 108.4956 110.1177 110.6192 107.7115 104.4089 111.5179 111.5647 110.3333 112.0869 107.0069 110.3706 109.8085 108.5591 110.5657 110.1796 107.2853 108.448 127.8538 123.4737 118.9466 122.2687 118.7682 119.3978 121.4654 119.129 121.8869 119.2203 118.8023 122.279 120.7696 116.9483 127.6093 118.9498 113.4154 123.2644 117.4978 119.2231 115.2762 125.9657 118.6004 119.8461 121.8831 118.2619 122.8259 120.2017 116.9724 111.7339 111.0139 104.8227 109.5639 109.9459 109.6618 110.6538 111.1457 104.2634 109.5267 110.0787 111.085 109.8635 111.0524 110.2666 109.4888 108.9344 107.1737 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 20 20 16 16 16 21 21 17 17 17 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 11 11 4 4 10 10 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 27 27 28 28 7 7 29 29 30 30 5 5 8 8 5 5 13 13 5 5 12 12 9 9 11 11 11 11 31 31 12 12 32 32 10 10 33 33 1 1 13 13 15 15 34 34 3 3 3 18 18 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 16 16 20 20 20 17 17 21 21 21 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 22 13 17 35 36 37 14 16 38 39 40 10 11 10 11 8 23 24 8 23 24 9 25 26 9 25 26 8 15 8 15 12 13 12 13 10 27 28 10 27 28 10 27 28 12 29 30 12 29 30 12 29 30 5 15 5 15 5 15 11 14 11 14 11 14 18 33 18 33 9 14 9 14 16 31 16 31 17 32 17 32 1 17 1 17 2 16 2 16 19 34 19 34 2 14 2 14 3 22 3 22 41 42 43 41 42 3.9421 -177.4626 56.932 -65.7039 175.969 -148.0356 36.6201 49.9237 -72.0001 168.2431 9.7778 -170.2294 172.6178 -7.3895 -12.2613 -133.678 107.3809 -174.9966 63.5867 -55.3544 41.6761 -79.7016 162.1131 -157.4876 81.1347 -37.0505 -2.6605 171.9884 177.3482 -8.0029 -15.6112 162.8917 164.3797 -17.1174 9.8923 -109.2475 131.1563 129.6626 10.5228 -109.0733 -108.4396 132.4206 12.8245 -52.1159 -174.2582 68.7365 69.8193 -52.323 -169.3283 -171.2345 66.6232 -50.3821 -4.8464 -179.7819 115.0927 -59.8428 -125.7636 59.3009 33.9368 -147.0931 155.6322 -25.3978 -85.9432 93.0269 178.8718 -3.0942 -7.2163 170.8178 0.4514 -178.5429 -178.1045 2.9012 178.2994 -5.2036 -3.1951 173.3019 -179.0708 0.2654 -0.0981 179.2382 179.1944 0.6221 2.6832 -175.889 -178.1842 -2.4753 2.4556 178.1645 -178.8275 0.0734 3.0471 -178.052 -1.2562 -176.4609 177.398 2.1933 2.3093 -177.6561 -176.6311 3.4034 6.5718 127.8477 -113.5063 -173.4618 -52.1859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:22,21,20,18,15,8,9,6,7,14,13,19,10,12,11,17,16,5,4,3,2,1/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43OOO1NC3CCCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7;s5s8;s5;s9s11;s11;s12;s10;s1s13;s2s14s16;s15;s3s18;s1;s2;s19;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.863306 0.000000 5.444293 7.757919 0.000000 6.111937 6.361743 6.453587 0.000000 4.969210 5.630605 5.159079 1.418516 0.000000 7.333291 7.768243 6.606710 1.502456 2.374427 0.000000 6.423325 5.998590 7.655546 1.484634 2.508978 2.582028 0.000000 7.018740 7.959848 5.269673 2.408239 2.364310 1.550482 3.780895 0.000000 5.696422 4.834224 7.561116 2.521372 2.812926 3.706077 1.539837 4.581948 0.000000 5.534558 6.652394 4.244751 2.308806 1.376153 2.424921 3.653085 1.516389 4.054258 0.000000 3.722399 4.169000 5.341088 2.466344 1.465801 3.737131 2.881902 3.808151 2.506822 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4.957476 5.994228 7.414819 4.536506 7.507709 3.808094 5.469004 6.763213 5.064028 7.557582 2.445567 6.068573 7.266074 1.470881 0.000000 1.451433 4.299461 4.378326 6.473556 5.199212 7.503458 7.079140 6.906027 6.544742 5.416234 4.247805 5.079236 2.848913 4.856984 4.734425 2.418336 3.695756 5.543048 5.340392 0.000000 2.545796 1.451954 7.786776 7.449035 6.561644 8.826185 7.261008 8.835788 6.175264 7.428253 5.110092 4.843559 4.319125 3.656575 7.330504 2.930615 2.423158 8.478447 8.623497 3.863695 0.000000 7.738072 9.915157 2.375085 7.298296 6.269003 6.948525 8.654548 5.412681 8.837602 5.009533 6.912848 8.193862 6.565456 9.031865 3.776418 7.569832 8.764991 2.528376 1.505938 6.709143 10.077642 0.000000 7.976580 8.146201 7.219693 2.180295 3.062807 1.106115 2.757098 2.214609 3.727621 3.139171 4.300197 4.555674 5.543637 5.930337 4.460972 6.714988 6.883671 5.131922 6.572985 8.227160 9.287587 7.457612 0.000000 8.003808 8.468258 7.302985 2.125365 3.181300 1.108048 3.033416 2.219367 4.405125 3.236859 4.495753 4.987805 5.578583 6.357933 4.566580 6.829288 7.168299 5.189222 6.642441 8.152923 9.519963 7.514188 1.792604 0.000000 6.481988 5.995201 8.193289 2.092757 3.094823 3.252281 1.117763 4.463315 2.182734 4.297421 3.266649 2.869554 4.465439 3.887753 5.579822 5.184046 4.943384 6.758016 8.011023 7.199812 7.232030 9.281264 3.611961 3.390414 0.000000 7.491248 6.931024 8.408627 2.145965 3.345664 2.634886 1.109924 4.049620 2.187634 4.276134 3.903345 3.466347 5.289717 4.639793 5.656001 6.124689 5.854197 6.701128 8.053529 8.137465 8.243084 9.195160 2.419611 2.966038 1.790924 0.000000 7.636646 8.541231 5.339955 3.240349 3.137680 2.214336 4.448983 1.103034 5.093254 2.173260 4.496690 5.316521 5.302008 6.637221 2.906549 6.616235 7.204096 3.071313 4.485136 7.479533 9.418012 5.171064 2.379972 2.935893 5.274771 4.550930 0.000000 7.468411 8.657078 5.338013 3.099203 3.098328 2.206363 4.527362 1.104703 5.480570 2.169316 4.509045 5.528232 5.149400 6.847460 2.929725 6.538358 7.287209 3.090894 4.507481 7.208263 9.448639 5.223888 2.999010 2.371342 5.023960 4.805542 1.777184 0.000000 6.191741 4.827971 8.591799 3.456199 3.877577 4.615388 2.174962 5.626926 1.108462 5.150332 3.417261 2.168089 4.589422 2.667051 6.220993 4.849507 4.057529 7.490305 8.588206 7.202745 6.250052 9.933437 4.552521 5.188814 2.448598 2.563411 6.136319 6.498297 0.000000 6.133417 5.293680 7.479419 2.920543 3.086171 3.771485 2.191710 4.526147 1.111930 4.084893 2.963796 2.137817 4.237088 3.075111 5.094303 4.777000 4.306219 6.262861 7.369462 6.906531 6.612023 8.630188 3.531139 4.629786 3.101657 2.468043 4.799550 5.543443 1.768760 0.000000 2.741871 4.657748 3.779314 4.023919 2.733836 4.973630 4.861727 4.422152 4.665781 2.958739 2.159669 3.423316 1.092724 3.906752 2.631574 2.163857 3.435292 3.760615 4.208901 2.546513 5.011818 5.697255 5.751235 5.615017 5.088259 5.878210 5.103668 4.763641 5.535402 5.043819 0.000000 4.525528 2.470595 8.236697 4.909474 4.633455 6.281152 4.109292 6.861847 2.768326 5.874357 3.428875 2.174178 3.903392 1.089405 6.494033 3.426104 2.147969 7.823249 8.581951 5.804951 3.921919 10.042436 6.437303 6.968523 4.202568 4.850132 7.399407 7.698944 2.468693 3.253556 4.995961 0.000000 4.171280 5.964994 2.481558 4.114900 2.744676 4.564654 5.217395 3.555955 5.106642 2.154779 2.891189 4.189449 2.494352 4.948884 1.105422 3.612204 4.723892 2.111185 2.626724 3.687395 6.368753 4.114670 5.207549 5.354450 5.757892 6.031197 3.913355 3.947177 6.139880 5.126006 1.844521 5.989923 0.000000 7.229791 8.936783 3.295881 4.913299 4.164739 4.347837 6.320303 2.797692 6.770011 2.791701 5.206294 6.428818 5.341359 7.536932 2.140379 6.620813 7.628695 1.084022 2.190991 6.585334 9.449182 2.664541 4.877382 4.880899 6.971215 6.743694 2.612904 2.617929 7.876141 6.603094 4.662896 8.497313 3.098660 0.000000 2.107077 4.695606 3.509661 6.310570 4.942526 7.200908 7.012167 6.458551 6.450231 4.964802 4.135096 5.054182 2.835831 4.985079 4.105700 2.693399 3.969033 4.818650 4.513765 1.095449 4.406380 5.874052 7.854112 7.942238 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6.474404 0.000000 5.007820 5.721158 5.204203 1.393713 0.000000 7.342262 7.875570 6.668296 1.482384 2.378458 0.000000 6.473674 6.101922 7.713206 1.465960 2.510493 2.594487 0.000000 7.030617 8.093080 5.342655 2.391209 2.390926 1.558705 3.813417 0.000000 5.777312 4.925941 7.756578 2.448420 2.888375 3.838455 1.543779 4.769443 0.000000 5.532596 6.776137 4.275687 2.304907 1.410690 2.444657 3.699754 1.534949 4.250020 0.000000 3.773603 4.250429 5.390482 2.453030 1.472497 3.744383 2.876507 3.847071 2.547629 2.631712 0.000000 4.255670 3.694333 6.727631 2.831490 2.498931 4.307036 2.516890 4.820863 1.521814 3.851590 1.428423 0.000000 2.474069 3.770665 4.645724 3.753054 2.533816 4.877433 4.250172 4.641516 3.844976 3.191837 1.420658 2.451925 0.000000 3.713243 2.374312 7.286519 4.234838 3.785379 5.707846 3.776359 6.159179 2.556235 5.055319 2.445398 1.407782 2.798161 0.000000 5.178978 6.937133 2.859237 3.680151 2.543328 3.819273 5.014702 2.603916 5.336463 1.420781 3.267255 4.635024 3.237192 5.611334 0.000000 1.404130 2.522335 5.439383 4.914220 3.828586 6.161823 5.112173 6.032659 4.374798 4.589848 2.472287 2.853043 1.407581 2.448371 4.543676 0.000000 2.426280 1.397361 6.756861 5.118070 4.330513 6.524331 4.927875 6.697144 3.867699 5.382626 2.858467 2.470880 2.451136 1.413508 5.603911 1.433893 0.000000 6.211274 8.213300 2.417276 4.813290 3.839173 4.602987 6.222657 3.124935 6.663039 2.522987 4.656202 6.023327 4.527702 6.992215 1.390953 5.768603 6.914365 0.000000 6.239075 8.559727 1.282519 6.130214 5.013878 6.047245 7.487876 4.589549 7.757229 3.832621 5.545569 6.926096 5.080359 7.700183 2.474733 6.107608 7.375977 1.468490 0.000000 1.472500 4.376475 4.256370 6.514478 5.200924 7.444416 7.077043 6.848905 6.622257 5.350828 4.278593 5.136508 2.858315 4.906686 4.674610 2.458352 3.765408 5.449988 5.229489 0.000000 2.834735 1.478501 7.810526 7.567864 6.675905 8.953654 7.393952 8.973227 6.214491 7.553481 5.226561 4.908361 4.457424 3.684499 7.456360 3.083548 2.494366 8.618043 8.721435 4.185127 0.000000 7.683568 10.075725 2.441842 7.367062 6.368839 7.056840 8.778648 5.517665 9.156241 5.079458 7.025868 8.406449 6.602286 9.220962 3.841336 7.623815 8.904390 2.556977 1.530604 6.576161 10.187362 0.000000 8.206542 8.532067 7.411049 2.138556 3.206962 1.105818 2.933318 2.236236 4.118025 3.287759 4.509937 4.869101 5.735152 6.270046 4.601884 6.973990 7.211560 5.292271 6.736508 8.370068 9.628792 7.658950 0.000000 7.741192 8.281583 7.246264 2.133467 3.034298 1.110530 2.870334 2.224647 4.318168 3.127411 4.280843 4.801646 5.344571 6.154150 4.450934 6.598554 6.961402 5.158916 6.596695 7.825019 9.423642 7.549278 1.791122 0.000000 6.465595 6.102044 8.056894 2.135721 2.980288 3.065426 1.113696 4.274674 2.192322 4.138131 3.185834 2.852057 4.389028 3.931398 5.416346 5.171061 4.993693 6.611195 7.855461 7.075102 7.454489 9.147974 3.584962 2.950117 0.000000 7.549606 7.030417 8.537934 2.097486 3.379459 2.734662 1.105516 4.165725 2.192589 4.392341 3.914775 3.476952 5.313739 4.674110 5.765422 6.174991 5.912854 6.877773 8.209998 8.155515 8.339620 9.419931 2.663226 2.965549 1.792096 0.000000 7.651650 8.701374 5.429554 3.077566 3.105564 2.218300 4.467241 1.107017 5.295750 2.182303 4.514036 5.431702 5.302242 6.761203 2.924652 6.668562 7.314827 3.174623 4.579699 7.437751 9.510592 5.349881 2.404647 3.034462 5.101857 4.663199 0.000000 7.491038 8.779149 5.432134 3.230909 3.191652 2.217513 4.569829 1.105197 5.654941 2.203016 4.583325 5.640686 5.206557 6.944179 2.947822 6.608872 7.388559 3.113054 4.543129 7.152011 9.638884 5.281111 2.919522 2.388609 4.822620 4.917441 1.778382 0.000000 6.243262 4.909770 8.758658 3.405145 3.924815 4.718864 2.181628 5.780624 1.104711 5.306935 3.432368 2.171963 4.594858 2.694866 6.392403 4.877765 4.094317 7.730998 8.808202 7.241076 6.291687 10.223500 4.934179 5.046639 2.478041 2.573283 6.335689 6.617010 0.000000 6.259133 5.391420 7.829148 2.755076 3.208217 4.005640 2.168484 4.855211 1.108799 4.416682 3.039269 2.170145 4.324885 3.101947 5.452003 4.872618 4.369196 6.722427 7.802819 7.072418 6.558256 9.160727 4.050472 4.692186 3.091300 2.452394 5.154717 5.855889 1.782620 0.000000 2.711888 4.664863 3.730070 4.096684 2.756092 4.954524 4.861969 4.410669 4.713448 2.919847 2.171519 3.435779 1.089229 3.884890 2.592140 2.155235 3.433550 3.731852 4.165277 2.492450 5.161392 5.666206 5.887658 5.379166 4.964926 5.902396 5.071967 4.803100 5.535354 5.161597 0.000000 4.567798 2.523328 8.350623 4.895581 4.676899 6.374102 4.157482 6.995500 2.785391 6.004206 3.447312 2.181435 3.892815 1.095148 6.643563 3.425641 2.144859 8.028704 8.762994 5.863084 3.889008 10.279860 6.820094 6.791247 4.293524 4.892489 7.566192 7.814797 2.505132 3.251375 4.979071 0.000000 4.241305 6.164346 2.422889 4.147444 2.822009 4.606467 5.316062 3.579869 5.345554 2.174703 3.024976 4.384822 2.599671 5.131215 1.096564 3.744742 4.901093 2.085538 2.572200 3.710885 6.539065 4.089782 5.396754 5.253357 5.700915 6.173975 3.902570 3.997221 6.357113 5.474069 1.896422 6.192473 0.000000 7.213057 9.110875 3.372838 4.967020 4.252923 4.422268 6.421624 2.868274 7.068316 2.844259 5.308808 6.627154 5.380395 7.717271 2.179807 6.689685 7.774316 1.097410 2.210635 6.479439 9.604061 2.712494 5.013459 4.898944 6.807763 6.943685 2.774856 2.606035 8.138137 7.106056 4.635616 8.721409 3.089615 0.000000 2.144563 4.865996 3.324572 6.278728 4.904894 7.124777 7.009170 6.373611 6.573572 4.867107 4.154624 5.148835 2.816728 5.099841 4.005427 2.757897 4.100582 4.691006 4.365276 1.106466 4.665712 5.723667 7.991842 7.625579 7.162749 8.041352 6.827924 6.722275 7.314792 6.874184 2.300531 6.100512 2.962261 5.765388 0.000000 2.135713 4.889874 4.253304 6.258518 4.986552 7.072883 6.858901 6.474878 6.626552 5.059758 4.227479 5.204199 2.876957 5.148439 4.445413 2.808906 4.155177 5.170457 5.055396 1.106543 4.936295 6.362903 8.072108 7.317928 6.728430 7.945569 7.172624 6.634748 7.254170 7.193263 2.293689 6.142421 3.652311 6.117088 1.807948 0.000000 2.050813 4.802578 4.805864 7.611353 6.299684 8.539678 8.140839 7.911457 7.628189 6.418830 5.348226 6.122206 3.929405 5.739535 5.658721 3.329903 4.475111 6.309073 5.893042 1.099600 4.303448 7.123754 9.467210 8.905940 8.110978 9.223607 8.478128 8.177834 8.191074 8.071692 3.586681 6.617321 4.677048 7.349222 1.806510 1.803428 0.000000 2.967667 2.135798 7.353619 7.501946 6.552945 8.857896 7.456717 8.773458 6.231952 7.337432 5.169840 4.940846 4.412686 3.850129 7.143549 3.167214 2.745805 8.257004 8.292601 4.165309 1.105656 9.732884 9.474798 9.443058 7.673049 8.370990 9.195076 9.496373 6.433139 6.402688 5.078099 4.129886 6.184799 9.264865 4.390863 5.065055 4.310810 0.000000 2.333497 2.137711 7.475695 7.849244 6.850183 9.166958 7.790110 9.070510 6.763000 7.605890 5.436032 5.354183 4.438379 4.251465 7.378569 3.045403 2.898215 8.458390 8.448169 3.536823 1.100142 9.875451 9.934635 9.573647 7.759415 8.799939 9.661463 9.631798 6.912113 7.198568 4.956432 4.626169 6.425565 9.468911 4.190953 4.263650 3.467926 1.801645 0.000000 3.893784 2.049447 8.896189 8.420507 7.621177 9.842650 8.108524 9.954863 6.851748 8.567941 6.158655 5.667008 5.492223 4.338078 8.527822 4.125733 3.337609 9.705957 9.816812 5.225728 1.100979 11.279691 10.477394 10.294899 8.142540 9.002938 10.491830 10.643183 6.777095 7.180600 6.236284 4.283052 7.624121 10.684266 5.739800 5.956118 5.243210 1.808439 1.814925 0.000000 7.833558 10.371306 2.553950 8.264860 7.178420 8.056059 9.641792 6.536249 9.920477 5.962432 7.678029 9.055875 7.083962 9.748911 4.636925 7.962043 9.289211 3.476820 2.168179 6.615550 10.333365 1.101263 8.689771 8.546106 9.987604 10.338126 6.401051 6.317071 10.970248 9.937228 6.116742 10.815318 4.672942 3.778994 5.763900 6.467052 7.003383 9.857470 9.946339 11.412268 0.000000 8.173282 10.580931 3.212649 7.469969 6.571201 6.999388 8.890461 5.466183 9.435131 5.229842 7.345400 8.749725 6.984857 9.636254 4.143006 8.079036 9.371949 2.802055 2.187195 7.048073 10.785283 1.106489 7.631124 7.347526 9.169055 9.502482 5.382623 5.013820 10.488841 9.519685 6.011340 10.703081 4.572319 2.634503 6.308995 6.669095 7.620916 10.418370 10.435816 11.885203 1.802821 0.000000 8.346972 10.575922 3.126696 7.522372 6.629187 7.122774 8.960936 5.575716 9.338405 5.312354 7.389157 8.712951 7.117593 9.591049 4.182574 8.179069 9.379484 2.891959 2.177846 7.339778 10.709785 1.107301 7.578869 7.705961 9.440224 9.504608 5.189020 5.421946 10.430629 9.219567 6.274422 10.614500 4.525282 2.840066 6.413959 7.212025 7.926924 10.177120 10.490894 11.791168 1.797295 1.781564 0.000000 0.3183157 0.2011859 0.1269044 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= 256 257 257 258 259 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 13165 LenP2D= 41179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.78D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -977.229612317727 -977.250766592995 -0.021154275268 -976.641010100346 0.609756492649 -977.476899303484 -0.835889203137 -977.268828359732 0.208070943752 -977.540698392438 -0.271870032706 -977.597617535710 -0.056919143272 -977.599587937822 -0.001970402112 -977.602202797563 -0.002614859741 -977.602869699819 -0.000666902256 -977.602994440870 -0.000124741051 -977.603030915944 -0.000036475074 -977.603037007126 -0.000006091181 -977.603181977728 -0.000144970603 -977.603187192310 -0.000005214582 -977.603185548910 0.000001643400 -977.603187349620 -0.000001800710 -977.603187419974 -0.000000070354 -977.603187423596 -0.000000003622 -977.603187423791 -0.000000000196 -977.603187423891 -0.000000000100 -977.603187423861 0.000000000030 -977.603187424 22 9.738016967908e+02 -5.824865260627e+03 2.100781584481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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. -1.83639694e-01 1.49037710e+00 -1.15398234e-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 8 8 8 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 1 0.003192620 -0.005441863 -0.002923088 -0.006034110 -0.000198531 0.001284906 -0.060019535 -0.056410857 -0.000919150 0.004798525 -0.002377113 0.026816112 -0.015186020 0.015514590 -0.008349993 -0.001184565 0.001122265 -0.012605193 -0.005451981 0.004589973 -0.017359676 0.005156345 0.001800559 -0.004222381 0.000085779 0.006348585 0.008628133 0.015456372 -0.013380891 0.003311101 0.010466955 0.004542105 -0.002827638 -0.006824972 0.006648021 -0.000334619 0.007192128 -0.004488306 -0.000948418 0.008145360 0.002245433 -0.002116087 -0.036539960 0.016481003 -0.001870817 -0.010373181 0.003735737 0.002534433 0.003221096 0.013284094 0.003112000 0.022311128 -0.014131047 0.002830657 0.045155401 0.048652884 0.000283116 -0.008786886 -0.006651315 -0.000395991 -0.017099434 -0.002641449 0.002635851 0.012451922 -0.008760607 0.002349946 -0.003986495 0.000359930 0.001967187 0.001396660 0.000940092 0.003204465 -0.001280746 0.001753506 0.006514936 0.002943827 -0.003314009 -0.001300729 0.001829292 0.000019897 0.000930452 0.001814937 0.000600384 -0.000777723 0.001601026 -0.001165226 -0.001508970 0.002356996 0.001672148 -0.001510145 -0.004185711 0.000136159 -0.002014805 -0.002789344 0.000501760 0.000905547 0.009989381 -0.000042279 0.002396416 0.005965518 0.006661448 -0.000364771 0.006887281 -0.000993203 0.002854718 0.006508483 -0.001013562 -0.006048882 0.006067277 -0.005565663 -0.002374619 -0.001561741 -0.005764592 0.000554461 -0.002610657 -0.004861046 -0.001250806 -0.004506680 -0.006632364 -0.000337310 -0.002297811 -0.002444211 -0.000079595 0.003341680 0.003861911 -0.004992074 0.002383840 0.004805648 0.004319043 0.060019535 0.011861622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -977.625057026540 -977.627122498062 -0.002065471522 -977.627115848896 0.000006649166 -977.627135265193 -0.000019416297 -977.627139971273 -0.000004706079 -977.627142224379 -0.000002253107 -977.627117445109 0.000024779270 -977.627122123175 -0.000004678066 -977.627120509414 0.000001613761 -977.627122205031 -0.000001695617 -977.627122262163 -0.000000057132 -977.627122262986 -0.000000000822 -977.627122263080 -0.000000000094 -977.627122263042 0.000000000038 -977.627122263079 -0.000000000037 -977.627122263 15 9.728218066644e+02 -5.784371222627e+03 2.081099811629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795820 -18.787653 -18.709855 -14.033424 -9.969487 -9.969067 -9.955171 -9.950510 -9.948929 -9.945908 -9.945335 -9.938539 -9.923253 -9.921052 -9.916398 -9.909538 -9.908400 -9.906337 -9.901384 -9.896359 -9.876625 -9.873671 -0.974685 -0.955377 -0.898314 -0.896199 -0.788731 -0.754591 -0.721308 -0.704925 -0.690116 -0.673277 -0.661802 -0.647595 -0.635313 -0.615695 -0.586871 -0.573047 -0.555566 -0.543820 -0.511999 -0.493989 -0.471278 -0.460798 -0.456685 -0.447717 -0.444973 -0.427836 -0.416095 -0.411771 -0.402400 -0.401283 -0.398150 -0.394780 -0.384839 -0.376879 -0.373118 -0.365408 -0.363204 -0.360485 -0.356375 -0.343225 -0.335900 -0.335197 -0.326974 -0.319117 -0.314805 -0.311691 -0.305749 -0.295804 -0.289804 -0.285248 -0.282919 -0.263454 -0.252511 -0.228852 -0.212611 -0.183923 -0.166944 -0.151932 -0.083656 -0.036643 -0.029271 0.022617 0.027850 0.058100 0.061794 0.066139 0.075686 0.083116 0.089267 0.093270 0.099454 0.106316 0.111022 0.115268 0.126514 0.129383 0.135658 0.136364 0.141143 0.148934 0.155398 0.158768 0.163047 0.169135 0.174091 0.176470 0.178550 0.183600 0.184658 0.189196 0.192672 0.201718 0.207618 0.210154 0.215557 0.217771 0.222984 0.230912 0.233518 0.243219 0.245031 0.249148 0.251746 0.257199 0.262729 0.268809 0.272916 0.275761 0.287200 0.293353 0.296237 0.299751 0.302720 0.303338 0.305838 0.314049 0.316516 0.320644 0.330682 0.338443 0.343130 0.347412 0.359114 0.364167 0.367219 0.377823 0.379587 0.384716 0.395298 0.403094 0.410638 0.419641 0.421287 0.429820 0.433436 0.440429 0.451437 0.455672 0.455978 0.470221 0.476159 0.481552 0.490418 0.494633 0.514241 0.521146 0.538527 0.543586 0.563072 0.570866 0.578024 0.586638 0.599760 0.605838 0.618056 0.620826 0.640053 0.645084 0.682776 0.703228 0.713394 0.723805 0.747630 0.756687 0.766172 0.782736 0.799973 0.806148 0.813828 0.839762 0.845903 0.857944 0.872419 0.884935 0.889494 0.905305 0.911263 0.921740 0.939692 0.957912 0.965502 0.969243 1.001562 1.007179 1.037117 1.040386 1.056171 1.060930 1.067005 1.074435 1.085842 1.088946 1.093411 1.107195 1.113070 1.122691 1.128967 1.139916 1.148239 1.167605 1.179992 1.188639 1.194427 1.221804 1.237756 1.259128 1.273355 1.283133 1.339805 1.356295 1.375030 1.406319 1.433285 1.446965 1.551839 1.689402 1.756988 1.803325 22.291205 22.467110 22.497783 22.518479 22.524517 22.536189 22.556153 22.580736 22.608403 22.629036 22.652227 22.652823 22.664023 22.716929 22.735248 22.753606 22.810474 22.825393 31.538892 41.555235 41.562949 41.576365 29.116554 29.116931 29.118193 22.045804 15.955664 15.955684 15.953597 15.957992 15.958555 15.958175 15.958557 15.958535 15.952778 15.954079 15.956176 15.951922 15.956789 15.953095 15.953536 15.953309 15.954265 15.955093 2.479560 2.613968 2.587269 1.766558 1.545515 1.484268 1.643846 1.595921 1.653288 1.641920 1.612153 1.545622 1.579343 1.647200 1.572535 1.442485 1.567171 1.567076 1.459487 1.547024 1.573326 1.380338 1.435392 1.314565 1.205549 1.332086 1.200259 1.246014 1.471377 1.383427 1.262231 1.252282 1.389926 1.284409 1.392222 1.037284 1.209598 1.227635 1.325126 1.164200 1.371368 1.082487 1.527682 1.447942 1.492447 1.401823 1.612259 1.963077 1.683474 1.566248 1.690747 1.706879 1.802422 1.479144 1.568549 1.891726 2.311552 1.576339 1.674874 1.566268 1.683917 1.821799 1.999506 1.927824 1.382058 1.393939 1.146630 1.543700 1.178513 1.227992 1.682649 1.184088 1.515340 1.157365 1.285075 1.306617 1.256534 1.410745 1.461588 1.328583 1.307210 1.163446 1.533404 1.406670 1.299648 1.265785 1.300374 1.443289 1.173420 1.410060 1.320855 1.234358 1.119111 1.930137 1.204050 1.465872 1.385087 1.386526 1.402042 1.252638 1.911886 1.381371 1.630284 1.571139 1.628519 1.509362 1.552206 1.290340 1.405045 1.732130 1.767133 1.748656 1.534631 1.718573 1.722869 1.756837 1.905338 1.827613 1.669927 1.633897 1.578180 1.535080 1.782360 1.841910 1.929865 2.176493 1.444596 2.234017 1.775018 2.132855 2.188707 2.349912 1.962468 2.189177 1.997293 1.695101 2.171643 1.765774 1.955954 2.182618 1.997961 2.265025 2.269375 2.141534 1.811008 2.519159 1.947980 2.055458 1.992801 2.070379 2.675959 2.475719 2.510222 2.156324 3.039326 2.000135 2.442036 1.989310 2.404549 2.259271 2.397326 2.409852 2.503043 2.571125 2.513368 2.656479 2.474683 2.485699 2.522204 2.550505 2.694393 2.780948 2.825007 2.688619 2.894307 2.955210 2.907922 2.912025 3.025311 2.810503 2.800511 2.805063 2.774373 2.805217 2.835188 2.715552 2.810177 2.588441 2.659219 2.582756 2.665162 2.639376 2.607076 2.679408 2.857435 2.751933 2.798669 2.835138 2.809044 2.832469 2.711703 2.916896 2.883809 2.961152 2.912278 2.993965 2.635130 3.096003 2.893985 2.942378 2.946285 2.870005 3.013682 2.992752 3.824965 5.089388 5.401771 5.398452 57.410871 57.410421 57.410058 57.395305 57.390766 57.402716 57.412672 57.405681 57.406690 57.402325 57.388969 57.386824 57.384085 57.397198 57.400025 57.399921 57.384255 57.397298 80.072666 105.842435 105.840434 105.845339 9.728218066644D+02 PT16110.300S 2018-03-23T12:29:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O 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 H -0.294747 -0.248105 -0.238231 -0.193298 0.139530 -0.407669 -0.421418 -0.543799 -0.598735 0.220355 0.262768 0.454506 -0.508391 -0.620070 -0.228545 0.183291 0.188753 -0.388743 0.166014 -0.537309 -0.503693 -0.818280 0.217580 0.228455 0.235784 0.216965 0.231585 0.232205 0.235389 0.228486 0.258820 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1.33981 1.35630 1.37503 1.40632 1.43328 1.44697 1.55184 1.68940 1.75699 1.80332 22.29120 22.46711 22.49778 22.51848 22.52452 22.53619 22.55615 22.58074 22.60840 22.62904 22.65223 22.65282 22.66402 22.71693 22.73525 22.75361 22.81047 22.82539 31.53889 41.55524 41.56295 41.57636 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 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 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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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13231 0.85939 0.94159 0.90761 1.13554 1.01386 1.28289 0.32539 0.23087 0.45605 1.13231 0.85942 0.94199 0.90208 1.06737 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0.25387 1.17439 0.81383 0.75641 0.56406 0.95364 0.92878 0.72531 0.04925 0.05823 0.21398 1.17439 0.81389 0.76382 0.34467 0.94934 0.76871 0.83134 -0.01097 -0.01079 0.19055 1.17441 0.81392 0.76785 0.34656 0.77926 0.92609 0.83288 -0.00109 -0.02179 0.19099 1.17434 0.81404 0.74323 0.54676 0.91718 0.89396 0.81515 0.08792 0.06858 0.31524 1.17464 0.81396 0.78653 0.34498 0.87710 0.89799 0.67955 0.00625 0.06239 0.18406 1.17436 0.81428 0.74878 0.69805 0.79513 0.87813 0.95815 0.11114 0.17345 0.19031 1.17438 0.81431 0.75133 0.68229 0.95763 0.71525 0.95209 0.18993 0.07655 0.19059 1.17423 0.81425 0.72725 0.71588 0.88129 0.93247 0.91293 0.17781 0.24698 0.21242 0.51572 0.25454 0.51425 0.26267 0.51141 0.25869 0.51493 0.26349 0.51197 0.25013 0.51219 0.26024 0.51213 0.25738 0.50913 0.25631 0.51498 0.22348 0.51179 0.22761 0.51281 0.24341 0.51616 0.26242 0.50822 0.23575 0.51175 0.26130 0.51312 0.24752 0.51256 0.26969 0.51040 0.23353 0.51416 0.25873 0.50720 0.24652 0.50711 0.26958 0.50539 0.26523 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 O O O 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 H -0.285495 -0.277304 -0.296599 -0.205304 0.187033 -0.398933 -0.405632 -0.544700 -0.574183 0.202029 0.242605 0.432421 -0.514099 -0.598795 -0.237895 0.185044 0.190916 -0.376403 0.172543 -0.541775 -0.504348 -0.795509 0.229744 0.223086 0.229904 0.221580 0.237900 0.227574 0.230484 0.234556 0.261545 0.260603 0.243780 0.221419 0.256031 0.226952 0.239358 0.217741 0.256072 0.227104 0.246273 0.223304 0.229372 0.00000 -2.69713951e-01 1.95670778e+00 -1.81760817e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6855 4.9735 -0.4620 5.0417 -125.1784 -114.6649 -131.4269 14.3954 -6.0562 3.2988 -1.4217 9.0919 -7.6701 14.3954 -6.0562 3.2988 64.8732 48.2142 2.7979 -45.4756 -12.4741 24.0968 8.4349 -12.2897 -11.6631 4.7175 -6222.8363 -3910.5907 -313.4003 217.3439 -160.2240 266.7491 -4.3740 -59.9304 -70.2507 -1655.3182 -1161.1001 -725.1339 -50.5375 -44.8572 37.8708 0 -977.6271223 4.429E-9 4.431E-5 -1.0570127,6.7595745,-5.7025618,10.7026352,-4.5026607,2.4525595 C01 [X(C18H21N1O3)] -0.269714 1.9567078 -0.1817608 @ -0.000017658 -0.000045408 0.000051577 -0.000002864 0.000010655 0.000014178 0.000006893 -0.000030332 0.000031824 -0.000042346 -0.000086661 -0.000037314 -0.000050876 0.000219632 0.000040673 -0.000134987 -0.000007750 0.000051275 0.000130658 -0.000008805 0.000019638 -0.000024360 -0.000040171 -0.000006240 -0.000027725 0.000004210 -0.000025943 0.000125088 -0.000125594 0.000003169 -0.000070238 -0.000041406 0.000050745 0.000016939 -0.000008007 -0.000017709 -0.000026966 -0.000016838 -0.000041954 0.000047488 0.000084722 0.000034373 -0.000017222 0.000089596 -0.000032759 -0.000009320 0.000085137 -0.000016554 -0.000042965 -0.000125734 -0.000021058 0.000050772 -0.000074911 0.000002456 0.000020152 0.000110501 -0.000032007 0.000014572 0.000043920 -0.000007647 0.000030303 0.000029349 0.000027639 -0.000023062 -0.000008833 -0.000030416 0.000011797 0.000015611 -0.000055220 0.000008590 0.000033600 0.000005210 -0.000015565 0.000010036 -0.000024464 -0.000016484 -0.000000077 -0.000010294 0.000023815 -0.000026033 -0.000018471 0.000025679 -0.000012640 0.000040155 -0.000002788 -0.000014416 0.000005846 0.000008232 -0.000007380 0.000001755 -0.000024875 0.000005294 -0.000003905 0.000007866 -0.000012354 -0.000013604 0.000041737 -0.000004021 0.000015320 -0.000028231 -0.000003482 0.000000841 -0.000013501 -0.000000271 -0.000013096 -0.000012845 -0.000011636 0.000023088 -0.000000966 -0.000004124 -0.000002534 -0.000025852 0.000008633 -0.000003280 0.000038203 -0.000001897 -0.000033883 0.000023048 -0.000019348 -0.000016242 -0.000002059 0.000019474 0.000002719 0.000004648 -0.000001674 0.000035803 -0.000002722 -0.000030567 0.000006312 278.1974999999998 AuxInfo=1/0/N:22,21,20,18,15,8,9,6,7,14,13,19,10,12,11,17,16,5,4,3,2,1/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43OOO1NC3CCCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7;s5s8;s5;s9s11;s11;s12;s10;s1s13;s2s14s16;s15;s3s18;s1;s2;s19;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000281498 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:22,21,20,18,15,8,9,6,7,14,13,19,10,12,11,17,16,5,4,3,2,1/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43OOO1NC3CCCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7;s5s8;s5;s9s11;s11;s12;s10;s1s13;s2s14s16;s15;s3s18;s1;s2;s19;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25832.inp" -scrdir="/scratch/" chk=000281498-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 000281498 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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| 0.000415 0.000061 0.144972 0.026378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.252618e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1752.8225006312 262 612 262 80 80 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 43 43 43 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 0 278.1974999999998 AuxInfo=1/0/N:22,21,20,18,15,8,9,6,7,14,13,19,10,12,11,17,16,5,4,3,2,1/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43OOO1NC3CCCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7;s5s8;s5;s9s11;s11;s12;s10;s1s13;s2s14s16;s15;s3s18;s1;s2;s19;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.905246 0.000000 5.352926 7.822557 0.000000 6.190572 6.445673 6.474403 0.000000 5.007821 5.721158 5.204203 1.393713 0.000000 7.342262 7.875569 6.668296 1.482385 2.378458 0.000000 6.473674 6.101921 7.713205 1.465960 2.510492 2.594486 0.000000 7.030617 8.093079 5.342655 2.391209 2.390927 1.558705 3.813417 0.000000 5.777313 4.925940 7.756578 2.448420 2.888375 3.838455 1.543779 4.769444 0.000000 5.532596 6.776137 4.275687 2.304906 1.410690 2.444657 3.699753 1.534950 4.250020 0.000000 3.773604 4.250429 5.390482 2.453030 1.472496 3.744383 2.876506 3.847071 2.547628 2.631712 0.000000 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6.643564 3.425642 2.144859 8.028705 8.762994 5.863084 3.889008 10.279861 6.820094 6.791247 4.293525 4.892489 7.566192 7.814797 2.505132 3.251376 4.979072 0.000000 4.241306 6.164346 2.422889 4.147444 2.822010 4.606467 5.316062 3.579869 5.345554 2.174703 3.024976 4.384822 2.599672 5.131215 1.096564 3.744742 4.901093 2.085539 2.572200 3.710885 6.539065 4.089782 5.396753 5.253356 5.700915 6.173975 3.902570 3.997221 6.357113 5.474069 1.896422 6.192473 0.000000 7.213057 9.110875 3.372838 4.967020 4.252924 4.422269 6.421624 2.868275 7.068317 2.844260 5.308809 6.627155 5.380396 7.717271 2.179807 6.689686 7.774316 1.097409 2.210635 6.479440 9.604062 2.712494 5.013459 4.898944 6.807763 6.943685 2.774857 2.606035 8.138137 7.106057 4.635616 8.721410 3.089615 0.000000 2.144562 4.865995 3.324572 6.278727 4.904894 7.124777 7.009170 6.373612 6.573572 4.867107 4.154624 5.148835 2.816727 5.099840 4.005427 2.757896 4.100582 4.691006 4.365276 1.106466 4.665712 5.723667 7.991842 7.625578 7.162749 8.041352 6.827924 6.722275 7.314792 6.874184 2.300530 6.100512 2.962261 5.765388 0.000000 2.135713 4.889874 4.253304 6.258517 4.986552 7.072883 6.858901 6.474878 6.626552 5.059759 4.227480 5.204200 2.876957 5.148438 4.445413 2.808906 4.155176 5.170458 5.055396 1.106543 4.936295 6.362902 8.072108 7.317928 6.728430 7.945569 7.172624 6.634749 7.254170 7.193263 2.293689 6.142421 3.652312 6.117088 1.807947 0.000000 2.050812 4.802577 4.805865 7.611353 6.299684 8.539678 8.140838 7.911457 7.628189 6.418830 5.348226 6.122206 3.929405 5.739534 5.658721 3.329902 4.475110 6.309074 5.893042 1.099599 4.303448 7.123754 9.467209 8.905939 8.110977 9.223606 8.478128 8.177834 8.191074 8.071691 3.586680 6.617321 4.677048 7.349222 1.806510 1.803428 0.000000 2.967667 2.135798 7.353619 7.501946 6.552946 8.857896 7.456718 8.773459 6.231953 7.337432 5.169841 4.940847 4.412686 3.850129 7.143550 3.167214 2.745805 8.257005 8.292601 4.165309 1.105655 9.732885 9.474799 9.443058 7.673050 8.370991 9.195076 9.496373 6.433140 6.402689 5.078099 4.129887 6.184800 9.264866 4.390863 5.065054 4.310809 0.000000 2.333497 2.137711 7.475695 7.849244 6.850183 9.166958 7.790110 9.070510 6.762999 7.605889 5.436032 5.354183 4.438378 4.251465 7.378569 3.045402 2.898215 8.458391 8.448169 3.536822 1.100142 9.875451 9.934635 9.573647 7.759415 8.799939 9.661462 9.631799 6.912113 7.198568 4.956432 4.626169 6.425565 9.468911 4.190953 4.263649 3.467925 1.801645 0.000000 3.893784 2.049448 8.896189 8.420506 7.621177 9.842650 8.108524 9.954863 6.851748 8.567941 6.158656 5.667008 5.492223 4.338078 8.527822 4.125732 3.337609 9.705958 9.816812 5.225727 1.100979 11.279691 10.477394 10.294898 8.142540 9.002938 10.491829 10.643183 6.777095 7.180601 6.236284 4.283052 7.624121 10.684266 5.739800 5.956118 5.243209 1.808439 1.814926 0.000000 7.833557 10.371305 2.553949 8.264860 7.178421 8.056059 9.641791 6.536249 9.920477 5.962433 7.678029 9.055875 7.083962 9.748910 4.636924 7.962042 9.289210 3.476820 2.168178 6.615550 10.333365 1.101264 8.689770 8.546106 9.987604 10.338125 6.401051 6.317072 10.970248 9.937228 6.116742 10.815318 4.672942 3.778994 5.763900 6.467052 7.003383 9.857470 9.946339 11.412268 0.000000 8.173282 10.580931 3.212649 7.469969 6.571202 6.999389 8.890460 5.466183 9.435131 5.229842 7.345400 8.749725 6.984858 9.636254 4.143005 8.079036 9.371949 2.802055 2.187195 7.048074 10.785283 1.106489 7.631124 7.347526 9.169055 9.502482 5.382623 5.013821 10.488841 9.519685 6.011340 10.703081 4.572319 2.634503 6.308996 6.669095 7.620916 10.418371 10.435816 11.885203 1.802821 0.000000 8.346972 10.575922 3.126696 7.522372 6.629187 7.122774 8.960936 5.575716 9.338405 5.312354 7.389157 8.712951 7.117594 9.591049 4.182573 8.179069 9.379484 2.891958 2.177846 7.339778 10.709785 1.107301 7.578868 7.705961 9.440224 9.504608 5.189020 5.421946 10.430629 9.219566 6.274422 10.614500 4.525281 2.840065 6.413959 7.212025 7.926924 10.177120 10.490893 11.791168 1.797296 1.781564 0.000000 C18H21NO3 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 0 278.1974999999998 AuxInfo=1/0/N:22,21,20,18,15,8,9,6,7,14,13,19,10,12,11,17,16,5,4,3,2,1/CRV:4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:43OOO1NC3CCCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7;s5s8;s5;s9s11;s11;s12;s10;s1s13;s2s14s16;s15;s3s18;s1;s2;s19;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3183157 0.2011859 0.1269044 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= 15225 NPrTT= 77553 LenC2= 13165 LenP2D= 41179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.78D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -977.252776178814 -977.261093743649 -0.008317564835 -976.784840728443 0.476253015206 -977.462864150199 -0.678023421757 -977.388021610633 0.074842539566 -977.552378221841 -0.164356611208 -977.618639711822 -0.066261489981 -977.623030628393 -0.004390916571 -977.626230816749 -0.003200188356 -977.627023003359 -0.000792186610 -977.627055650267 -0.000032646908 -977.627081782603 -0.000026132336 -977.627085333794 -0.000003551191 -977.627113359071 -0.000028025277 -977.627117289875 -0.000003930804 -977.627106427733 0.000010862142 -977.627118653087 -0.000012225354 -977.627119252699 -0.000000599611 -977.627119260967 -0.000000008269 -977.627119261313 -0.000000000346 -977.627119261380 -0.000000000067 -977.627119261457 -0.000000000076 -977.627119261 22 9.728218314890e+02 -5.784371199397e+03 2.081099748015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652488 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= 750000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.71D+03 3.52D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 4.85D+02 4.04D+00. 129 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 2.11D+00 9.56D-02. 129 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 9.76D-04 2.51D-03. 84 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 9.41D-08 3.12D-05. 7 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 8.81D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 3.21D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.45D-14 Solved reduced A of dimension 609 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.395 36.524 306.044 -3.855 2.099 120.552 773.180 187.245 709.892 -2.211 10.200 201.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6214.600S 2018-03-23T12:55:50.000+01:00 -18.79582 -18.78765 -18.70986 -14.03343 -9.96949 -9.96907 -9.95518 -9.95051 -9.94893 -9.94591 -9.94533 -9.93854 -9.92325 -9.92106 -9.91639 -9.90953 -9.90840 -9.90634 -9.90138 -9.89637 -9.87663 -9.87367 -0.97469 -0.95538 -0.89832 -0.89620 -0.78873 -0.75459 -0.72131 -0.70492 -0.69012 -0.67328 -0.66180 -0.64760 -0.63531 -0.61570 -0.58687 -0.57305 -0.55557 -0.54382 -0.51200 -0.49399 -0.47128 -0.46080 -0.45669 -0.44772 -0.44498 -0.42784 -0.41610 -0.41177 -0.40240 -0.40128 -0.39815 -0.39478 -0.38484 -0.37688 -0.37312 -0.36541 -0.36320 -0.36049 -0.35637 -0.34322 -0.33590 -0.33520 -0.32697 -0.31912 -0.31481 -0.31169 -0.30575 -0.29580 -0.28980 -0.28525 -0.28292 -0.26345 -0.25251 -0.22886 -0.21261 -0.18393 -0.16695 -0.15193 -0.08366 -0.03665 -0.02927 0.02261 0.02785 0.05810 0.06179 0.06614 0.07568 0.08312 0.08926 0.09327 0.09946 0.10632 0.11102 0.11527 0.12652 0.12939 0.13566 0.13637 0.14115 0.14893 0.15540 0.15877 0.16305 0.16913 0.17409 0.17647 0.17856 0.18360 0.18466 0.18919 0.19267 0.20172 0.20764 0.21015 0.21556 0.21777 0.22298 0.23091 0.23351 0.24321 0.24503 0.24914 0.25174 0.25720 0.26273 0.26880 0.27291 0.27576 0.28719 0.29336 0.29624 0.29974 0.30273 0.30333 0.30584 0.31406 0.31652 0.32065 0.33067 0.33845 0.34313 0.34740 0.35911 0.36416 0.36721 0.37782 0.37960 0.38471 0.39528 0.40309 0.41064 0.41964 0.42128 0.42981 0.43342 0.44040 0.45143 0.45565 0.45596 0.47021 0.47612 0.48153 0.49042 0.49462 0.51424 0.52113 0.53852 0.54358 0.56307 0.57085 0.57802 0.58664 0.59976 0.60582 0.61805 0.62081 0.64004 0.64507 0.68276 0.70323 0.71341 0.72380 0.74764 0.75668 0.76617 0.78274 0.79999 0.80615 0.81382 0.83977 0.84590 0.85795 0.87242 0.88492 0.88949 0.90530 0.91126 0.92174 0.93969 0.95793 0.96551 0.96925 1.00156 1.00721 1.03716 1.04038 1.05620 1.06093 1.06700 1.07444 1.08584 1.08895 1.09341 1.10720 1.11307 1.12268 1.12897 1.13994 1.14824 1.16762 1.17999 1.18859 1.19444 1.22182 1.23778 1.25913 1.27335 1.28314 1.33980 1.35629 1.37503 1.40632 1.43327 1.44695 1.55184 1.68940 1.75699 1.80330 22.29120 22.46711 22.49778 22.51848 22.52451 22.53619 22.55616 22.58073 22.60840 22.62903 22.65223 22.65282 22.66403 22.71693 22.73525 22.75360 22.81047 22.82539 31.53889 41.55524 41.56295 41.57637 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 O O O 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 H -0.285461 -0.277305 -0.296618 -0.205206 0.186980 -0.398871 -0.405607 -0.544714 -0.574143 0.202048 0.242610 0.432481 -0.514085 -0.598739 -0.237944 0.184913 0.190888 -0.376445 0.172610 -0.541815 -0.504323 -0.795477 0.229721 0.223064 0.229891 0.221566 0.237883 0.227571 0.230465 0.234535 0.261548 0.260584 0.243762 0.221418 0.256047 0.226963 0.239369 0.217741 0.256060 0.227103 0.246272 0.223294 0.229366 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 O O O N C C C C C C C C C C C C C C C C C C -0.285461 -0.277305 -0.296618 -0.205206 0.186980 0.053914 0.045850 -0.079259 -0.109143 0.202048 0.242610 0.432481 -0.252537 -0.338155 0.005818 0.184913 0.190888 -0.155027 0.172610 0.180564 0.196581 -0.096546 0.00000 3.49815574e-01 1.93581505e+00 2.53592013e-01 3.65394603e+02 3.65243425e+01 3.06043697e+02 -3.85542960e+00 2.09931497e+00 1.20552314e+02 -14.5902 -0.0004 -0.0004 0.0001 3.7534 5.6922 7.9008 34.4409 37.7441 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.3627 34.3970 37.7298 43.0904 56.1716 69.6081 77.2043 101.0618 114.7636 121.2586 129.2491 146.8422 175.7365 196.2723 212.0271 218.5236 230.1039 238.5356 266.4029 284.6814 301.4005 329.0063 361.2907 382.0768 414.0797 419.2830 443.6861 463.9232 484.5185 525.0960 546.8313 564.1639 579.5778 609.3943 628.1291 649.4849 690.1377 705.8910 715.9799 741.3713 756.9216 814.8382 837.0394 861.1132 868.1470 887.6634 893.1053 907.2218 950.8488 956.5308 966.8636 979.1558 986.7830 1002.4352 1005.0602 1020.1432 1041.3914 1057.5689 1094.4848 1107.6076 1110.3026 1138.4065 1154.5530 1160.1574 1168.2780 1173.4279 1184.6030 1193.5146 1211.0532 1223.1370 1242.3132 1255.4536 1262.9352 1277.0136 1296.4897 1298.7571 1308.3279 1326.3821 1332.9147 1361.5912 1379.9244 1389.3168 1404.0750 1437.4965 1440.5121 1443.1801 1452.4436 1453.1216 1458.8593 1459.5500 1469.0107 1469.8183 1471.6568 1475.5806 1480.4435 1498.0647 1511.6594 1527.0788 1550.8854 1566.0285 1611.6092 1626.8271 2921.3217 2949.1963 2970.5147 2974.7386 2977.2146 2984.8037 2989.1748 3019.1143 3035.8016 3042.6091 3053.7754 3058.3850 3063.7689 3099.4033 3114.8049 3118.0507 3130.5348 3132.4290 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