Gaussian 09 GINC-KIMIK2031 CBGUSER 000258253 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.24029999999976 0 1 AuxInfo=1/0/N:17,26,14,15,24,25,18,19,10,11,22,23,13,16,5,6,7,20,9,12,8,21,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:45OO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s4;s7;s7;s1s9;s9;s10;s11;s12;s14s15;s13;s16s18;;s1s3s20;s20;s20;s22;s23;s24s25;s5;s5;s6;s6;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14633.inp" -scrdir="/scratch/" chk=000258253.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 000258253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 22 22 23 23 24 24 25 25 26 12 21 8 21 8 9 31 6 7 27 28 8 29 30 10 11 12 13 14 32 15 33 16 18 34 17 35 17 36 19 37 38 19 39 40 21 22 23 24 41 25 42 26 43 26 44 45 1.4045 1.399 1.2161 1.2034 1.4074 1.4257 1.0279 1.534 1.5052 1.1109 1.1129 1.52 1.1134 1.1072 1.4033 1.4032 1.4226 1.4022 1.3975 1.0883 1.3972 1.0903 1.3909 1.3991 1.0971 1.3984 1.0888 1.3987 1.0898 1.4003 1.0912 1.0881 1.396 1.0902 1.0887 1.4807 1.4057 1.4025 1.3957 1.0936 1.3971 1.0949 1.3999 1.0895 1.3988 1.09 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 9 6 6 6 7 7 27 5 5 5 8 8 29 5 5 10 2 2 4 4 4 12 7 7 14 7 7 15 1 1 9 9 9 18 10 10 17 11 11 17 12 12 19 14 14 15 13 13 19 16 16 18 21 21 22 1 1 3 20 20 24 20 20 25 22 22 26 23 23 26 24 24 25 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 21 9 31 31 7 27 28 27 28 28 8 29 30 29 30 30 10 11 11 4 6 6 12 13 13 14 32 32 15 33 33 9 16 16 18 34 34 17 35 35 17 36 36 19 37 37 15 38 38 19 39 39 18 40 40 22 23 23 3 20 20 24 41 41 25 42 42 26 43 43 26 44 44 25 45 45 121.1107 125.6253 119.267 115.0119 112.3927 108.988 109.8559 110.235 110.4883 104.5834 110.8989 109.518 110.7705 107.3856 112.5943 105.4383 120.1109 120.3615 119.5248 122.7167 122.937 114.3451 118.2181 123.9335 117.8479 120.1309 120.0975 119.7696 120.1342 120.1072 119.7582 114.149 123.474 122.2932 120.0526 119.8525 120.0939 120.2165 119.7542 120.0272 120.2241 119.7617 120.0134 118.5855 120.4481 120.9556 119.7666 120.2076 120.0238 121.0371 119.065 119.8978 120.1832 119.5291 120.2874 117.6213 122.0046 120.3735 122.0747 108.7911 129.1342 119.658 119.6799 120.662 119.57 120.066 120.3637 120.0108 119.915 120.0741 120.1366 119.6523 120.2111 120.2506 119.8231 119.9263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 12 12 9 9 31 31 8 8 31 31 7 7 7 27 27 27 28 28 28 6 6 27 27 28 28 5 5 29 29 30 30 5 5 11 11 5 5 10 10 4 4 13 13 4 4 12 12 7 7 32 32 7 7 33 33 1 1 9 9 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 39 39 22 22 23 23 21 21 23 23 21 21 22 22 20 20 41 41 20 20 42 42 22 22 43 43 23 23 44 44 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 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 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 21 21 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 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 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 16 3 20 2 6 2 6 12 13 12 13 8 29 30 8 29 30 8 29 30 10 11 10 11 10 11 2 4 2 4 2 4 14 32 14 32 15 33 15 33 1 16 1 16 18 34 18 34 17 35 17 35 17 36 17 36 19 37 19 37 19 39 19 39 15 38 15 38 14 38 14 38 18 40 18 40 16 40 16 40 1 3 1 3 24 41 24 41 25 42 25 42 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 45 143.5293 -39.7375 3.2333 -176.7875 0.2542 179.8576 176.5084 -3.8882 -179.5468 0.7139 4.0588 -175.6804 -81.2699 160.3906 44.5097 156.2248 37.8853 -77.9956 42.1851 -76.1544 167.9646 -93.0659 87.5442 28.7325 -150.6574 143.8331 -35.5568 -87.37 93.0276 32.2541 -147.3483 147.8759 -31.7265 -178.7899 0.6943 0.6052 -179.9107 179.126 -0.6459 -0.2675 179.9606 -3.2651 179.9585 176.4902 -0.2862 -179.9973 -0.3439 0.2626 179.916 -0.4676 179.0051 -179.9535 -0.4807 -0.2096 -179.8793 179.5631 -0.1066 -176.3113 4.8706 0.162 -178.656 -0.1266 179.7571 -179.7791 0.1045 -0.0115 179.4775 -179.4828 0.0062 0.3502 -179.1398 -179.981 0.529 -0.0136 -179.7902 178.7981 -0.9785 -0.0031 179.7718 -179.8858 -0.1109 168.6836 -11.339 -11.6183 168.359 179.9795 0.0996 0.2763 -179.6036 -179.9511 -0.1791 -0.2612 179.5109 -0.1123 179.9718 179.7664 -0.1495 0.0826 -179.884 -179.6887 0.3447 -0.065 -179.9913 179.8508 -0.0755 0.0801 -179.9936 -179.9534 -0.0272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 97623 LenC2= 16502 LenP2D= 51276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.39D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00330 0.00371 0.00799 0.01125 0.01385 0.01482 0.01528 0.01729 0.01778 0.01798 0.01932 0.02011 0.02040 0.02046 0.02071 0.02079 0.02084 0.02086 0.02097 0.02103 0.02104 0.02106 0.02109 0.02109 0.02112 0.02113 0.02116 0.02119 0.02122 0.02125 0.02131 0.02136 0.02188 0.02381 0.03324 0.03686 0.04379 0.05265 0.05359 0.05750 0.06498 0.09100 0.09235 0.12716 0.12909 0.15608 0.15899 0.15976 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16025 0.16050 0.16080 0.21481 0.21683 0.21984 0.22001 0.22004 0.22013 0.22081 0.22319 0.23005 0.23434 0.23569 0.24403 0.24489 0.24887 0.24968 0.24998 0.25036 0.27198 0.27346 0.29778 0.30422 0.31832 0.32111 0.32288 0.32511 0.32833 0.33262 0.34263 0.34272 0.34400 0.34758 0.34777 0.34780 0.34820 0.34842 0.34858 0.34898 0.34951 0.34981 0.35015 0.35075 0.36466 0.38878 0.41352 0.41580 0.41631 0.41640 0.41742 0.42358 0.43127 0.43612 0.44323 0.44883 0.45218 0.45270 0.45338 0.45565 0.45754 0.45887 0.45908 0.46093 0.46172 0.46676 0.47214 0.49372 0.66842 0.84523 1.00991 RFO step: Lambda=-5.35218623D-08. 1 2 0.00122317 0.00000050 0.00000023 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.70361 2.68711 2.39850 2.36009 2.63055 2.67903 1.93499 2.95366 2.87686 2.08970 2.08928 2.89521 2.08864 2.09082 2.68281 2.68390 2.69601 2.67984 2.67199 2.07407 2.67048 2.07310 2.65642 2.66810 2.06198 2.67313 2.07252 2.67356 2.07058 2.67165 2.06165 2.07073 2.67014 2.06956 2.06862 2.81378 2.68469 2.68450 2.66248 2.06935 2.66590 2.06693 2.67576 2.06948 2.67388 2.06938 2.07071 2.15680 2.24335 2.04646 1.99107 1.96758 1.88417 1.87904 1.91987 1.93623 1.87363 1.94779 1.89460 1.91543 1.86360 1.95605 1.88360 2.10572 2.11014 2.06687 2.16227 2.11797 2.00280 2.04064 2.17141 2.07112 2.11050 2.08288 2.08975 2.10893 2.08327 2.09099 1.98161 2.17213 2.12713 2.08707 2.07235 2.12377 2.09623 2.09235 2.09442 2.09812 2.09037 2.09468 2.07261 2.09978 2.11069 2.08570 2.09919 2.09827 2.11146 2.07838 2.09335 2.09695 2.08381 2.10242 2.05037 2.13950 2.09325 2.15490 1.92820 2.20003 2.09507 2.07185 2.11626 2.08932 2.09560 2.09808 2.09451 2.09276 2.09592 2.09926 2.08482 2.09910 2.09492 2.09365 2.09461 2.62650 -0.58715 -0.07967 3.07209 -0.00872 -3.13141 3.05519 -0.06750 3.04690 -0.10074 -0.01905 3.11649 -1.25205 2.98196 0.92714 2.90691 0.85774 -1.19708 0.88921 -1.15996 3.06840 -1.62737 1.48111 0.47651 -2.69820 2.54691 -0.62780 -1.21514 1.90809 0.85265 -2.30731 2.91169 -0.24827 3.10596 -0.04673 -0.00333 3.12716 -3.10341 0.04079 0.00579 -3.13319 -0.08322 3.12834 3.06406 -0.00756 -3.12636 0.01928 0.00909 -3.12846 -0.00173 3.11934 -3.13217 -0.01111 -0.00322 -3.14066 3.13575 -0.00169 -3.06339 0.09396 0.00040 -3.12544 -0.00370 3.13731 3.13372 -0.00846 0.00437 3.13676 -3.11667 0.01572 -0.00193 -3.13432 3.13550 0.00311 0.00520 -3.13683 3.13094 -0.01110 -0.00360 3.13844 3.13858 -0.00257 2.96648 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-0.00007 -0.00004 -0.00007 0.00002 0.00005 -0.00005 -0.00002 -0.00003 -0.00018 -0.00003 -0.00008 0.00004 -0.00001 0.00000 0.00006 0.00002 0.00001 -0.00002 -0.00013 0.00000 0.00002 0.00003 -0.00002 0.00006 0.00005 0.00002 0.00000 0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00007 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 -0.00011 0.00016 -0.00002 0.00011 -0.00018 0.00008 -0.00003 0.00003 -0.00001 0.00021 -0.00011 -0.00011 -0.00016 0.00017 -0.00002 -0.00010 0.00009 0.00001 -0.00004 -0.00011 0.00016 0.00004 0.00004 -0.00008 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00012 0.00002 0.00004 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00006 0.00004 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00003 0.00005 -0.00002 -0.00007 0.00008 -0.00001 0.00006 0.00008 -0.00015 0.00004 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00087 0.00104 -0.00011 0.00025 -0.00043 -0.00070 0.00003 -0.00024 0.00106 0.00103 0.00061 0.00058 -0.00017 -0.00003 0.00013 -0.00008 0.00007 0.00022 -0.00001 0.00014 0.00029 0.00030 0.00031 0.00012 0.00014 0.00010 0.00012 -0.00130 -0.00104 -0.00141 -0.00115 -0.00145 -0.00118 0.00001 -0.00008 -0.00001 -0.00009 0.00005 -0.00004 0.00006 -0.00003 -0.00002 -0.00017 0.00001 -0.00014 0.00005 -0.00014 0.00002 -0.00017 -0.00006 -0.00015 0.00003 -0.00006 -0.00004 -0.00005 0.00004 0.00004 0.00001 0.00012 0.00019 0.00030 0.00004 0.00010 0.00024 0.00029 0.00007 0.00011 0.00016 0.00020 -0.00002 -0.00006 -0.00002 -0.00006 -0.00013 0.00002 -0.00023 -0.00009 0.00001 -0.00013 -0.00005 -0.00019 0.00010 0.00047 0.00025 0.00062 0.00010 0.00008 -0.00005 -0.00007 -0.00014 -0.00019 0.00001 -0.00004 0.00007 0.00008 0.00009 0.00010 0.00000 0.00005 0.00005 0.00010 -0.00005 -0.00007 -0.00006 -0.00009 0.00002 0.00004 -0.00003 -0.00001 2.70358 2.68692 2.39847 2.36001 2.63059 2.67902 1.93499 2.95372 2.87688 2.08971 2.08926 2.89508 2.08865 2.09084 2.68284 2.68388 2.69607 2.67990 2.67201 2.07407 2.67051 2.07310 2.65645 2.66809 2.06197 2.67314 2.07253 2.67357 2.07059 2.67166 2.06164 2.07073 2.67014 2.06957 2.06862 2.81385 2.68469 2.68450 2.66250 2.06936 2.66590 2.06694 2.67577 2.06948 2.67389 2.06938 2.07071 2.15684 2.24324 2.04662 1.99105 1.96769 1.88399 1.87911 1.91984 1.93626 1.87362 1.94800 1.89449 1.91532 1.86344 1.95622 1.88358 2.10562 2.11023 2.06688 2.16222 2.11785 2.00295 2.04067 2.17145 2.07104 2.11049 2.08289 2.08975 2.10893 2.08327 2.09098 1.98172 2.17201 2.12715 2.08711 2.07230 2.12377 2.09624 2.09235 2.09441 2.09813 2.09038 2.09466 2.07262 2.09972 2.11073 2.08569 2.09920 2.09826 2.11148 2.07839 2.09332 2.09692 2.08386 2.10240 2.05030 2.13959 2.09324 2.15496 1.92828 2.19989 2.09511 2.07184 2.11624 2.08930 2.09564 2.09806 2.09448 2.09278 2.09593 2.09929 2.08484 2.09904 2.09491 2.09365 2.09462 2.62737 -0.58612 -0.07978 3.07234 -0.00914 -3.13211 3.05523 -0.06774 3.04797 -0.09971 -0.01845 3.11707 -1.25222 2.98194 0.92727 2.90684 0.85781 -1.19686 0.88920 -1.15982 3.06869 -1.62708 1.48142 0.47663 -2.69806 2.54701 -0.62768 -1.21644 1.90705 0.85124 -2.30846 2.91025 -0.24945 3.10597 -0.04681 -0.00333 3.12707 -3.10336 0.04075 0.00585 -3.13322 -0.08323 3.12817 3.06408 -0.00770 -3.12631 0.01915 0.00911 -3.12862 -0.00178 3.11919 -3.13215 -0.01117 -0.00327 -3.14071 3.13580 -0.00165 -3.06337 0.09408 0.00059 -3.12514 -0.00366 3.13741 3.13395 -0.00816 0.00444 3.13687 -3.11651 0.01592 -0.00195 -3.13438 3.13549 0.00305 0.00508 -3.13681 3.13070 -0.01119 -0.00359 3.13831 3.13853 -0.00276 2.96658 -0.16416 -0.18680 2.96565 3.14061 -0.00152 0.01047 -3.13166 -3.13595 -0.01522 -0.00642 3.11431 -0.00611 3.13685 3.13604 -0.00418 -0.00196 3.13587 -3.12266 0.01517 -0.00227 -3.13935 3.13794 0.00086 0.00633 -3.13977 -3.13147 0.00561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000011 0.004432 0.001223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.507591e-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 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 22 22 23 23 24 24 25 25 26 12 21 8 21 8 9 31 6 7 27 28 8 29 30 10 11 12 13 14 32 15 33 16 18 34 17 35 17 36 19 37 38 19 39 40 21 22 23 24 41 25 42 26 43 26 44 45 1.4307 1.422 1.2692 1.2489 1.392 1.4177 1.024 1.563 1.5224 1.1058 1.1056 1.5321 1.1053 1.1064 1.4197 1.4203 1.4267 1.4181 1.414 1.0976 1.4132 1.097 1.4057 1.4119 1.0912 1.4146 1.0967 1.4148 1.0957 1.4138 1.091 1.0958 1.413 1.0952 1.0947 1.489 1.4207 1.4206 1.4089 1.0951 1.4107 1.0938 1.416 1.0951 1.415 1.0951 1.0958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 8 8 9 6 6 6 7 7 27 5 5 5 8 8 29 5 5 10 2 2 4 4 4 12 7 7 14 7 7 15 1 1 9 9 9 18 10 10 17 11 11 17 12 12 19 14 14 15 13 13 19 16 16 18 21 21 22 1 1 3 20 20 24 20 20 25 22 22 26 23 23 26 24 24 25 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 21 9 31 31 7 27 28 27 28 28 8 29 30 29 30 30 10 11 11 4 6 6 12 13 13 14 32 32 15 33 33 9 16 16 18 34 34 17 35 35 17 36 36 19 37 37 15 38 38 19 39 39 18 40 40 22 23 23 3 20 20 24 41 41 25 42 42 26 43 43 26 44 44 25 45 45 123.5753 128.5346 117.2538 114.08 112.7338 107.9547 107.661 110.0007 110.9377 107.3513 111.6001 108.5526 109.7461 106.7765 112.0733 107.9223 120.6489 120.9018 118.4229 123.8887 121.3505 114.7518 116.9199 124.4129 118.6663 120.923 119.3403 119.7337 120.8326 119.3624 119.8048 113.538 124.454 121.8755 119.5801 118.7367 121.6828 120.1053 119.8827 120.0015 120.2137 119.7693 120.0166 118.7516 120.3087 120.9334 119.5016 120.2745 120.2218 120.9777 119.0824 119.9399 120.1465 119.3935 120.46 117.4778 122.5844 119.9343 123.4665 110.478 126.0527 120.0386 118.7084 121.253 119.7091 120.069 120.2111 120.0065 119.9064 120.0871 120.2788 119.4513 120.2696 120.0299 119.9575 120.0121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 12 12 9 9 31 31 8 8 31 31 7 7 7 27 27 27 28 28 28 6 6 27 27 28 28 5 5 29 29 30 30 5 5 11 11 5 5 10 10 4 4 13 13 4 4 12 12 7 7 32 32 7 7 33 33 1 1 9 9 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 39 39 22 22 23 23 21 21 23 23 21 21 22 22 20 20 41 41 20 20 42 42 22 22 43 43 23 23 44 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 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 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 21 21 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 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 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 9 16 3 20 2 6 2 6 12 13 12 13 8 29 30 8 29 30 8 29 30 10 11 10 11 10 11 2 4 2 4 2 4 14 32 14 32 15 33 15 33 1 16 1 16 18 34 18 34 17 35 17 35 17 36 17 36 19 37 19 37 19 39 19 39 15 38 15 38 14 38 14 38 18 40 18 40 16 40 16 40 1 3 1 3 24 41 24 41 25 42 25 42 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 150.4875 -33.6413 -4.5647 176.0175 -0.4993 -179.4166 175.0497 -3.8675 174.5746 -5.772 -1.0916 178.5618 -71.7373 170.8538 53.1211 166.5539 49.145 -68.5877 50.9481 -66.4608 175.8064 -93.2417 84.8611 27.3019 -154.5953 145.9269 -35.9702 -69.6222 109.3254 48.8532 -132.1993 166.8277 -14.2248 177.9585 -2.6776 -0.1905 179.1733 -177.8122 2.337 0.3319 -179.5188 -4.768 179.2409 175.5579 -0.4332 -179.1272 1.1049 0.5205 -179.2473 -0.099 178.7249 -179.4604 -0.6365 -0.1846 -179.9467 179.6655 -0.0967 -175.5192 5.3838 0.0227 -179.0743 -0.2121 179.7547 179.5487 -0.4845 0.2505 179.7231 -178.572 0.9006 -0.1104 -179.5833 179.6511 0.1783 0.2982 -179.7271 179.3894 -0.6359 -0.2062 179.8194 179.8273 -0.1471 169.9666 -9.4326 -10.7168 169.884 179.9381 -0.0916 0.6027 -179.4271 -179.6687 -0.8611 -0.3684 178.4392 -0.354 179.7242 179.6765 -0.2453 -0.1125 179.6693 -178.9184 0.8634 -0.1273 -179.8674 179.7943 0.0543 0.362 -179.8981 -179.418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.24029999999976 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3.370027 2.698134 5.749343 5.077942 4.532500 4.059753 6.938209 4.810423 6.386900 7.205711 7.210315 7.051054 8.480236 6.400734 8.980427 7.058974 8.342758 1.759272 0.000000 5.746887 2.579916 7.584961 3.314493 2.175825 1.113406 3.455077 2.135714 4.586083 4.202560 4.367673 5.736259 5.077889 5.517650 5.642163 7.002451 6.129459 6.468861 7.309114 6.953172 6.772316 8.002912 6.448387 8.532808 7.101931 8.123650 2.367715 2.624468 0.000000 4.469135 3.263098 6.272880 2.614850 2.187153 1.107155 2.684052 2.197533 4.019851 3.142219 3.594846 4.827820 4.957859 4.272219 4.611188 6.195723 4.896524 6.292952 6.820013 5.318999 5.348664 6.329102 4.763341 6.787839 5.364372 6.358013 2.637826 3.098066 1.766850 0.000000 2.207767 3.205153 4.262995 1.027906 3.287738 2.584113 3.019109 2.109921 2.080485 3.773572 2.923028 2.554498 3.371626 4.339940 3.620825 3.943706 4.277447 4.506394 4.737163 3.703618 3.341856 4.964877 3.395153 5.768985 4.495835 5.572406 4.242988 3.804754 3.571157 2.360349 0.000000 6.020780 5.716917 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13224 0.85941 0.93641 0.90073 1.00204 1.21311 1.25445 0.16638 0.40603 0.48097 1.13241 0.85927 0.96939 0.83675 1.08554 1.23003 1.10636 0.22432 0.38463 0.38463 1.13244 0.85920 0.97377 0.83791 1.29835 1.09235 1.02374 0.41499 0.19027 0.36130 1.15915 0.83107 0.82185 0.76677 1.01122 0.99751 1.10652 0.18079 0.20758 0.38428 1.17423 0.81417 0.72130 0.69548 0.90588 0.89377 0.88642 0.17168 0.18018 0.14328 1.17424 0.81412 0.72496 0.66590 0.93356 0.85885 0.89576 0.23701 0.07931 0.16743 1.17438 0.81395 0.75775 0.37095 0.87057 0.83643 0.88880 -0.07807 0.00894 -0.11843 1.17450 0.81401 0.79073 0.24807 0.84431 0.88458 0.77489 0.05744 0.07147 0.14249 1.17433 0.81396 0.76131 0.32875 0.94657 0.82297 0.82556 -0.04684 -0.01119 0.12927 1.17436 0.81402 0.75182 0.54500 0.87970 0.84253 0.90765 0.10214 0.19725 0.21863 1.17436 0.81400 0.75311 0.53901 0.89458 0.84658 0.88949 0.20264 0.20602 0.06486 1.17433 0.81391 0.76718 0.29630 0.78438 0.89258 0.89303 -0.05193 0.03062 0.15647 1.17432 0.81404 0.75126 0.54270 0.93126 0.89275 0.81640 0.15442 0.03990 0.20024 1.17438 0.81410 0.75563 0.50694 0.88903 0.84302 0.89147 0.16122 0.18649 0.00567 1.17438 0.81409 0.75533 0.51745 0.87552 0.83943 0.90836 0.03896 0.16456 0.17008 1.17432 0.81406 0.75343 0.51651 0.95129 0.88477 0.80821 0.11308 0.06913 0.21260 1.17437 0.81412 0.75370 0.52458 0.89023 0.83592 0.90006 0.13414 0.11369 0.11080 1.17437 0.81409 0.75374 0.53516 0.93047 0.89405 0.79914 0.09749 0.07271 0.17215 1.17436 0.81412 0.75302 0.52624 0.90519 0.90968 0.81306 -0.02692 0.16829 0.21019 1.17430 0.81385 0.75323 0.45910 0.90825 0.90770 0.81798 -0.08994 -0.14663 0.19072 1.17453 0.81378 0.80571 0.20833 0.82763 0.91202 0.74742 0.12339 0.08758 0.15665 1.17437 0.81400 0.75509 0.55162 0.90581 0.95476 0.75933 0.05821 0.16417 0.21178 1.17437 0.81385 0.75621 0.56539 0.95112 0.90981 0.75901 0.16935 0.00300 0.21016 1.17438 0.81412 0.75588 0.51676 0.93380 0.91549 0.77477 0.15322 -0.04205 0.22842 1.17437 0.81403 0.75655 0.51374 0.90923 0.94398 0.77187 -0.04895 0.15406 0.21994 1.17441 0.81409 0.75852 0.52363 0.92304 0.93084 0.75814 0.08499 0.07048 0.21075 0.51175 0.26095 0.50859 0.24804 0.50569 0.24639 0.51156 0.25354 0.48554 0.16463 0.51975 0.23727 0.51751 0.22774 0.50243 0.18652 0.51978 0.24923 0.51828 0.24151 0.51059 0.21171 0.51920 0.23871 0.51803 0.25036 0.51837 0.24861 0.51222 0.21969 0.51034 0.20936 0.51794 0.24318 0.51792 0.24024 0.51802 0.24547 -3.2372 3.6610 0.4685 4.9093 -148.0500 -145.9747 -149.1226 -7.6581 4.8113 -8.1948 -0.3343 1.7411 -1.4068 -7.6581 4.8113 -8.1948 -130.8542 14.5633 -3.2463 13.3524 16.1561 6.2825 -4.4880 9.8956 -0.7332 -23.9915 -5622.2633 -5282.1614 -1057.4752 101.8162 482.8447 -63.4276 -167.7521 217.7511 38.0046 -1735.1117 -1260.7963 -1056.5917 8.6975 48.4834 97.5837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:17,26,14,15,24,25,18,19,10,11,22,23,13,16,5,6,7,20,9,12,8,21,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:45OO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s4;s7;s7;s1s9;s9;s10;s11;s12;s14s15;s13;s16s18;;s1s3s20;s20;s20;s22;s23;s24s25;s5;s5;s6;s6;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.942730 0.000000 2.353794 6.984346 0.000000 2.642470 2.349246 4.741152 0.000000 5.495668 3.138564 7.735839 3.487626 0.000000 4.679613 2.445736 6.761179 2.463912 1.563007 0.000000 4.976967 3.916314 7.256511 3.594143 1.522368 2.568986 0.000000 4.006206 1.269232 6.109390 1.392025 2.559947 1.532079 3.181206 0.000000 2.390085 2.983450 4.202977 1.417680 4.767523 3.841653 4.715598 2.531089 0.000000 5.298034 5.208143 7.395790 4.485323 2.556686 3.448498 1.419683 4.304281 5.620514 0.000000 4.707057 3.862496 7.031518 3.527474 2.560387 3.376997 1.420261 3.347660 4.285465 2.439689 0.000000 1.430686 4.383276 2.907117 2.424169 5.731630 4.847433 5.398108 3.761829 1.426666 6.038575 4.913898 0.000000 3.700853 2.934391 5.219726 2.508637 5.450009 4.597261 5.564026 3.089498 1.418113 6.655782 4.978456 2.446934 0.000000 5.370938 6.190991 7.324478 5.175591 3.860325 4.673510 2.465340 5.281614 6.087014 1.413959 2.822539 6.233239 7.170192 0.000000 4.784269 5.106703 6.952425 4.366889 3.861391 4.618703 2.464044 4.531958 4.875558 2.820512 1.413159 5.145630 5.641798 2.444108 0.000000 2.509680 5.403353 2.964346 3.733804 7.045549 6.191588 6.668976 4.991144 2.475786 7.324324 6.015888 1.405718 2.849734 7.391230 6.091345 0.000000 5.123323 6.152275 7.102083 5.126886 4.374925 5.158586 2.853049 5.379620 5.757776 2.450866 2.451705 5.818337 6.722319 1.414558 1.414787 6.807308 0.000000 4.223704 4.299266 5.240188 3.775202 6.813614 5.991162 6.799458 4.495049 2.445661 7.838101 6.062606 2.799589 1.411898 8.194339 6.510445 2.449847 7.590880 0.000000 3.771678 5.360801 4.283746 4.254131 7.509870 6.670671 7.281992 5.280344 2.839288 8.134980 6.518664 2.426256 2.458377 8.297937 6.714784 1.413778 7.635042 1.412979 0.000000 2.391753 6.948007 2.442480 4.618568 6.649110 5.963138 5.936499 5.816437 4.735846 5.662556 5.971407 3.762868 6.080559 5.428535 5.747348 4.494500 5.471136 6.551893 5.889363 0.000000 1.421955 6.275547 1.248906 3.944956 6.658274 5.797048 6.093803 5.288269 3.684794 6.164353 5.930776 2.513756 4.914724 6.085332 5.844745 3.087862 5.923910 5.221394 4.479908 1.488986 0.000000 3.694551 8.250595 2.896352 5.922272 7.882187 7.151922 7.202135 7.100453 6.017925 6.778067 7.329202 4.975474 7.330090 6.484407 7.056521 5.523938 6.629205 7.707477 6.926137 1.420679 2.487467 0.000000 2.764884 6.621467 3.710291 4.439741 5.758934 5.354729 4.871524 5.442886 4.859449 4.404024 4.996956 4.172464 6.247915 4.059587 4.694267 5.131101 4.217654 6.919772 6.455162 1.420575 2.552132 2.459783 0.000000 4.836987 9.122180 4.302640 6.857544 8.297837 7.725054 7.542762 7.912175 7.142392 6.862553 7.810369 6.201551 8.505331 6.452053 7.451312 6.841795 6.768679 8.979246 8.250007 2.450993 3.790526 1.408926 2.834892 0.000000 4.172225 7.687173 4.885348 5.632842 6.324737 6.107249 5.370985 6.473170 6.201958 4.541984 5.686884 5.580185 7.596702 4.015672 5.275630 6.529506 4.440099 8.315814 7.860146 2.448388 3.832196 2.828675 1.410733 2.452006 0.000000 5.028879 8.873636 5.125288 6.735537 7.601965 7.263092 6.736539 7.639163 7.222209 5.867720 7.093713 6.455488 8.623250 5.353513 6.674462 7.273301 5.805085 9.248707 8.660607 2.828221 4.316169 2.446499 2.450547 1.415952 1.414954 0.000000 6.321097 4.050738 8.478284 4.420428 1.105820 2.175188 2.166111 3.484420 5.763387 2.683839 3.430675 6.682395 6.483847 4.082341 4.607781 8.031276 4.872455 7.863553 8.548160 7.204431 7.374923 8.337466 6.242544 8.604802 6.604524 7.815895 0.000000 6.081248 2.806159 8.367060 3.842352 1.105598 2.171145 2.177819 2.704002 4.960874 3.409269 2.742329 6.082725 5.366160 4.600822 4.129099 7.303150 4.892521 6.712663 7.570241 7.489882 7.347468 8.777636 6.652655 9.272919 7.302367 8.609836 1.781688 0.000000 5.547881 2.663197 7.489349 3.230947 2.182640 1.105263 3.498497 2.132230 4.528003 4.323549 4.365184 5.621493 5.104343 5.632667 5.662810 6.923975 6.202935 6.505020 7.296643 6.811505 6.608759 7.921414 6.287568 8.486746 6.994448 8.069202 2.418683 2.527646 0.000000 4.231718 3.345622 6.169989 2.557516 2.199016 1.106416 2.770782 2.201238 3.963269 3.223967 3.707511 4.692989 4.977841 4.365380 4.731898 6.088724 5.009813 6.305096 6.777209 5.149670 5.162496 6.247899 4.539532 6.744147 5.209373 6.287452 2.564978 3.089589 1.788404 0.000000 2.136601 3.232273 4.262624 1.023954 3.532071 2.549338 3.418374 2.071632 2.059823 4.005856 3.542760 2.504277 3.373824 4.609788 4.209455 3.908780 4.701563 4.504882 4.721046 3.746245 3.306836 5.037884 3.492796 5.894774 4.649896 5.733914 4.342341 4.148043 3.421771 2.207984 0.000000 5.873261 5.648474 7.850391 4.991689 2.756731 3.546338 2.178787 4.703055 6.248299 1.097551 3.435209 6.691107 7.318918 2.177907 3.918017 8.032482 3.443207 8.560473 8.878582 6.008221 6.627310 6.990734 4.769290 6.944559 4.710589 5.905268 2.460603 3.718354 4.225251 3.176692 4.448027 0.000000 4.890149 3.187313 7.224301 3.349345 2.762674 3.419129 2.179124 3.010687 3.931199 3.434808 1.097037 4.773600 4.334233 3.919557 2.177530 5.777861 3.443763 5.412476 6.050105 6.513785 6.230775 7.914090 5.711279 8.538648 6.556647 7.943549 3.766691 2.555186 4.298894 4.004087 3.677329 4.342866 0.000000 4.553668 2.226103 6.209555 2.752243 5.115608 4.323548 5.464626 2.803370 2.165541 6.689773 4.952220 3.432087 1.091152 7.361551 5.822207 3.940752 6.985004 2.191429 3.454819 6.895158 5.827264 8.170599 6.928599 9.284517 8.217810 9.306920 6.124320 4.849555 4.671931 4.919389 3.751382 7.306336 4.164008 0.000000 5.996797 7.195163 7.739888 6.064933 4.734441 5.498016 3.455268 6.224719 6.984236 2.178836 3.919088 7.006150 8.137604 1.096730 3.439531 8.146165 2.180653 9.135970 9.146565 5.622594 6.505495 6.489202 4.203338 6.219531 3.781061 4.976148 4.775787 5.542008 6.400643 5.047792 5.391126 2.504754 5.016064 8.375173 0.000000 5.019116 5.469248 7.085526 4.789434 4.735018 5.409293 3.452756 5.057503 5.001258 3.916199 2.176049 5.186277 5.590051 3.438738 1.095706 5.914628 2.180174 6.265217 6.417435 6.144470 6.083109 7.460322 5.234748 7.948190 5.914684 7.269861 5.562092 4.837332 6.442983 5.597078 4.760132 5.013696 2.502467 5.824808 4.347614 0.000000 2.777667 6.429563 2.439497 4.595101 7.842363 7.009268 7.341844 5.919084 3.461084 7.839383 6.697142 2.171214 3.940631 7.753375 6.590775 1.090977 7.146558 3.443883 2.185111 4.241236 2.857905 5.080157 5.067332 6.418544 6.407592 6.989486 8.792390 8.184317 7.778802 6.779934 4.582462 8.539003 6.578985 5.031614 8.405327 6.384277 0.000000 5.584902 7.129993 7.347617 5.981306 5.470692 6.216087 3.948822 6.365144 6.458086 3.445159 3.445178 6.327414 7.417160 2.182798 2.182440 7.171790 1.095783 8.146216 8.043127 5.681636 6.220671 6.730697 4.458567 6.779290 4.536384 5.796309 5.948232 5.968932 7.272980 6.011695 5.519759 4.349381 4.348923 7.772457 2.515426 2.514478 7.373846 0.000000 5.318170 4.739431 6.257971 4.668314 7.483165 6.708733 7.561835 5.180523 3.433631 8.687138 6.778606 3.894755 2.167030 9.081691 7.271220 3.441277 8.436873 1.095166 2.177277 7.645043 6.302539 8.787840 8.004301 10.069179 9.396159 10.342299 8.533394 7.243970 7.125342 7.138219 5.481249 9.417906 6.008543 2.517488 10.058652 6.953247 4.349940 8.995551 0.000000 4.671400 6.378732 4.787641 5.348513 8.584694 7.763313 8.320407 6.361298 3.933945 9.156913 7.492158 3.417824 3.449794 9.244739 7.593134 2.171684 8.505355 2.182430 1.094665 6.612794 5.185095 7.537931 7.277192 8.885834 8.666319 9.388548 9.630868 8.615882 8.376127 7.866889 5.792631 9.924743 7.006492 4.362287 10.072696 7.195243 2.511938 8.827031 2.514500 0.000000 4.038385 8.689879 2.561257 6.357527 8.646833 7.784502 8.054208 7.598744 6.273316 7.739205 8.125615 5.131099 7.491865 7.500008 7.895762 5.461770 7.578981 7.715905 6.823734 2.170728 2.658284 1.095054 3.443058 2.187495 3.923498 3.447569 9.145802 9.499910 8.496198 6.912475 5.562054 7.962091 8.614973 8.388752 7.556225 8.225802 4.893014 7.680984 8.763132 7.324811 0.000000 2.422005 5.750267 4.026340 3.680012 4.880601 4.599317 3.912220 4.616126 4.168243 3.615729 3.922375 3.685416 5.524012 3.330181 3.658109 4.762428 3.352320 6.287952 5.978132 2.184354 2.787604 3.451207 1.093774 3.928522 2.177008 3.442273 5.467597 5.708016 5.611038 3.930669 2.804831 4.161594 4.625277 6.133845 3.724435 4.222309 4.890551 3.746827 7.345481 6.866419 4.343971 0.000000 5.813286 10.135948 4.966234 7.867076 9.324370 8.715571 8.602554 8.924910 8.118811 7.879801 8.900723 7.134959 9.461846 7.459080 8.529765 7.683920 7.806211 9.879252 9.087478 3.443375 4.660003 2.173232 3.930013 1.095121 3.444622 2.181498 9.586038 10.315586 9.427931 7.707166 6.911589 7.897179 9.632093 10.260512 7.147817 9.016232 7.177273 7.767034 10.960453 9.660670 2.523107 5.023629 0.000000 4.810792 7.741110 5.842804 5.893687 5.979726 6.022173 4.922871 6.551205 6.604460 3.890389 5.323655 6.154947 7.970378 3.221236 4.856675 7.182154 3.820424 8.785530 8.448535 3.438621 4.717944 3.923717 2.169906 3.445950 1.095068 2.182510 6.158839 6.961025 6.922183 5.183272 4.946861 4.022928 6.297415 8.492111 2.796208 5.587414 7.156119 3.905758 9.839897 9.296221 5.018493 2.499587 4.351857 0.000000 6.096702 9.738384 6.199669 7.679455 8.206137 7.981486 7.321277 8.494159 8.244722 6.295960 7.765010 7.525389 9.650965 5.713253 7.301097 8.358847 6.281255 10.312380 9.743092 3.923992 5.411836 3.438510 3.442175 2.180643 2.180330 1.095771 8.302705 9.241436 8.755088 6.990339 6.668808 6.219982 8.683418 10.298145 5.138328 7.937047 8.069258 6.197172 11.404269 10.471596 4.355117 4.346171 2.512138 2.515037 0.000000 0.2115298 0.1847027 0.1163251 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= 291 291 291 291 291 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 97623 LenC2= 16353 LenP2D= 50452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.95D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 291 291 291 291 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1128.23759515296 -1128.13134399635 0.106251156608 -1128.50904901801 -0.377705021661 -1128.63295710994 -0.123908091930 -1128.70645358916 -0.073496479217 -1128.71178629294 -0.005332703784 -1128.71286146852 -0.001075175580 -1128.71300294156 -0.000141473040 -1128.71302790886 -0.000024967294 -1128.71315917471 -0.000131265849 -1128.71317204810 -0.000012873390 -1128.71316934998 0.000002698111 -1128.71317267064 -0.000003320655 -1128.71317269233 -0.000000021693 -1128.71317269370 -0.000000001366 -1128.71317269377 -0.000000000066 -1128.71317269389 -0.000000000124 -1128.71317269384 0.000000000045 -1128.71317269 18 1.124284121060e+03 -7.077368558009e+03 2.600487413832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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. -1.27360440e+00 1.44033309e+00 1.84330933e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008697322 0.014521125 -0.000111796 0.068768607 -0.020005389 -0.006747350 -0.022562991 -0.066284453 -0.007912406 -0.001084258 -0.004382156 0.002477543 0.011565330 0.014624838 0.001424322 0.000872326 -0.001173544 -0.018486030 0.010204105 0.002677138 -0.005117429 -0.068913632 0.013162265 0.003548044 -0.006092937 0.010029620 -0.002231776 -0.001657161 0.002528470 -0.003312098 0.004032964 -0.004303065 0.002979062 0.007314764 0.005821074 -0.003083406 0.018309503 0.002050037 -0.006403213 -0.008280283 0.006702514 -0.002147234 0.000117517 -0.006265426 0.010375464 -0.006274230 -0.006200636 0.005987801 -0.006463543 0.001796497 0.007870007 0.007707678 -0.004418196 0.000095708 -0.001037172 -0.010039039 0.005336561 0.000056312 -0.010888423 -0.000869520 0.005529702 0.057566965 0.004796256 -0.004217992 -0.009039762 -0.001845453 0.011772865 0.005616489 0.003198234 -0.009622239 -0.003439546 -0.003434538 0.003082733 0.009109084 0.002955163 -0.008196696 0.008437297 -0.000858521 -0.002843489 -0.002332256 0.000590490 -0.003231630 -0.002199428 -0.002388227 -0.000147324 -0.002600208 0.005811406 -0.000494258 -0.000362724 0.003182721 0.003722508 -0.001298511 -0.001685519 0.000862806 0.003134729 -0.004790207 0.003593892 -0.001499146 0.000481872 -0.005374993 -0.000963835 0.002022850 -0.003826574 0.003573609 -0.000540346 0.000110394 -0.001999135 0.003492828 0.001433967 0.000382138 0.000447035 -0.003734031 0.000562490 0.003770687 0.002989483 -0.001568378 0.000022613 -0.000153929 -0.003792583 0.001977529 0.000982755 -0.001424822 0.000092863 -0.002184510 -0.000165007 -0.000140616 -0.003599523 -0.000710580 -0.001285601 0.000822848 0.002334776 0.000687345 -0.002556986 0.002725091 -0.000233118 0.068913632 0.012783017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1128.73020502139 -1128.73025328350 -0.000048262105 -1128.73025714998 -0.000003866488 -1128.73047323998 -0.000216089994 -1128.73048029965 -0.000007059674 -1128.73047516055 0.000005139103 -1128.73048190935 -0.000006748798 -1128.73048228512 -0.000000375778 -1128.73048228705 -0.000000001930 -1128.73048228719 -0.000000000138 -1128.73048228725 -0.000000000055 -1128.73048228728 -0.000000000035 -1128.73048229 12 1.123054287571e+03 -6.987235916033e+03 2.556173008050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830083 -18.775730 -18.740031 -14.045468 -10.047793 -10.008759 -9.977470 -9.961954 -9.941493 -9.930191 -9.928122 -9.927590 -9.926355 -9.925827 -9.921112 -9.917000 -9.914419 -9.913706 -9.912313 -9.912090 -9.911819 -9.911646 -9.909404 -9.908719 -9.908437 -9.905378 -1.025764 -0.957509 -0.951865 -0.866737 -0.799850 -0.785058 -0.779482 -0.730055 -0.719629 -0.696205 -0.691901 -0.683834 -0.679625 -0.667251 -0.618074 -0.605764 -0.581151 -0.569622 -0.558107 -0.551712 -0.529953 -0.527891 -0.516758 -0.494884 -0.487789 -0.463576 -0.452079 -0.447504 -0.428113 -0.424220 -0.423986 -0.417302 -0.412615 -0.410718 -0.404605 -0.403087 -0.397318 -0.392746 -0.386147 -0.380533 -0.377677 -0.365925 -0.358273 -0.350948 -0.343216 -0.341251 -0.333467 -0.330898 -0.328741 -0.322909 -0.320066 -0.317688 -0.311335 -0.301203 -0.298903 -0.293134 -0.271127 -0.250753 -0.247056 -0.243415 -0.232677 -0.225708 -0.223451 -0.206964 -0.198454 -0.102157 -0.058143 -0.056850 -0.044778 -0.043151 -0.038754 -0.009031 -0.004856 0.034166 0.068030 0.077012 0.082971 0.090946 0.091853 0.102012 0.104801 0.107796 0.111730 0.117378 0.118855 0.125376 0.130408 0.132564 0.134408 0.140129 0.142548 0.146415 0.152749 0.161107 0.164614 0.167882 0.169598 0.176556 0.180355 0.186284 0.192772 0.196808 0.204775 0.209081 0.212376 0.216515 0.227604 0.232257 0.238274 0.250504 0.255582 0.257389 0.261050 0.262522 0.268517 0.270842 0.278632 0.282710 0.287828 0.297713 0.301126 0.303961 0.309998 0.315296 0.317739 0.321102 0.330937 0.332951 0.342695 0.344997 0.347762 0.351780 0.357830 0.359802 0.362191 0.364348 0.367748 0.370214 0.375432 0.378554 0.381751 0.382543 0.385041 0.389840 0.390967 0.391865 0.397741 0.399489 0.405064 0.413068 0.414698 0.424173 0.430145 0.434997 0.441181 0.444060 0.447743 0.451106 0.462803 0.468833 0.472346 0.472831 0.480947 0.487158 0.496885 0.500783 0.519325 0.524032 0.528157 0.542655 0.557350 0.568672 0.585101 0.595960 0.596715 0.603123 0.608118 0.612381 0.614627 0.618756 0.629856 0.630915 0.644974 0.657943 0.666534 0.675561 0.686961 0.698663 0.709884 0.716225 0.719413 0.733242 0.744839 0.764554 0.773407 0.783968 0.824630 0.859518 0.860216 0.872467 0.892030 0.893820 0.894781 0.903433 0.913035 0.924141 0.935492 0.940255 0.944676 0.959113 0.970460 0.976535 0.987064 0.995668 1.014910 1.023996 1.038469 1.041578 1.048660 1.071750 1.088961 1.108686 1.122629 1.126453 1.144145 1.145395 1.169156 1.172466 1.194961 1.207389 1.231621 1.245793 1.253274 1.288606 1.292556 1.328229 1.348151 1.350256 1.375045 1.448594 1.481202 1.508975 1.516389 1.671964 1.730346 1.759481 22.255222 22.295182 22.306148 22.447742 22.468702 22.528052 22.540213 22.547972 22.549941 22.579327 22.583657 22.607348 22.647736 22.650222 22.658446 22.663335 22.668261 22.671706 22.674339 22.759830 22.771089 22.774203 31.516136 41.510760 41.543532 41.565324 29.115153 29.116644 29.117232 22.043931 15.956665 15.957606 15.955791 15.955347 15.953700 15.956047 15.954087 15.954584 15.955794 15.955417 15.955882 15.956107 15.955917 15.954354 15.956043 15.955102 15.957123 15.956002 15.955763 15.955823 15.954827 15.954342 2.500340 2.651126 2.573753 2.155385 1.519160 1.479668 1.591807 1.463055 1.666445 1.625161 1.673528 1.719738 1.604117 1.632753 1.772102 1.598333 1.492790 1.549270 1.580544 1.428835 1.451455 1.621031 1.486963 1.226544 1.540966 1.036484 1.509963 1.308810 1.716799 1.315121 1.473298 1.310508 1.348979 1.381859 1.412111 1.720838 1.459874 1.208670 1.313676 1.289916 1.213469 1.373309 2.002458 1.681375 1.193069 1.271116 1.425088 1.382710 1.350108 1.381479 1.406020 1.375179 1.628061 1.373321 1.544490 1.783117 1.662595 1.471388 1.207818 2.246243 1.136840 1.214779 1.376806 2.342607 1.656641 1.796584 1.728706 1.417448 1.385455 1.429762 1.520827 1.932467 1.914615 2.011958 1.660875 1.229148 1.489949 1.277117 1.714001 1.833032 1.311016 1.229876 1.491438 1.221732 1.368771 1.180728 1.394830 1.349905 1.232211 1.230159 1.344722 1.432808 1.267084 1.735077 1.843776 1.546879 1.459480 1.579087 1.540427 1.321426 1.291861 1.301506 1.620440 1.417498 1.422950 1.442162 1.229565 1.213441 1.248547 1.465660 1.234682 1.397521 1.511995 1.291757 1.546095 1.413941 1.362861 1.511791 1.352243 1.539448 1.413287 1.671629 1.588325 1.760106 1.586511 1.584343 1.391962 1.842964 1.507336 1.854604 1.644517 1.818277 1.802981 1.722138 1.762878 1.916167 1.819336 1.730671 1.766392 1.707555 1.658864 2.035679 1.904009 1.585783 1.670010 1.930223 1.634615 1.804687 2.001119 2.160196 1.829959 2.227617 2.187373 2.049537 2.103596 2.122025 1.904924 1.851776 1.956098 1.879747 1.938523 2.017012 2.007590 1.749762 2.219703 1.898214 2.329366 2.203668 2.347329 2.227450 2.012940 2.059473 2.249732 2.319802 2.242950 2.534564 2.688543 2.470052 2.969836 2.028568 2.741000 1.977488 2.007051 1.896877 2.198399 2.027900 2.400899 2.772553 2.415068 2.665410 2.436619 2.651001 2.557046 2.469477 2.372627 2.651831 2.470951 2.728274 2.567731 2.859626 2.869980 2.829280 2.754980 2.890878 2.935709 2.934691 2.938069 2.825788 2.912679 2.895796 2.940275 2.972061 2.882146 2.983749 2.970858 2.980863 2.941648 2.935065 2.995041 2.897136 2.959486 2.713740 2.634476 2.661747 2.794325 2.730892 2.739421 2.713088 2.986731 2.653862 2.652807 3.044273 2.666472 2.921086 2.734162 2.871154 2.787116 2.801425 2.831164 3.081042 2.930742 3.772281 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0.92581 0.74729 0.07888 0.06360 0.21734 0.51345 0.26894 0.50968 0.23831 0.50824 0.24439 0.51372 0.26479 0.48726 0.16918 0.51617 0.24881 0.51421 0.23564 0.50509 0.18429 0.51603 0.26510 0.51557 0.25258 0.51027 0.21033 0.51564 0.25077 0.51521 0.25487 0.51504 0.25379 0.51049 0.21926 0.51071 0.21219 0.51496 0.24843 0.51514 0.24995 0.51509 0.25014 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 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.364810 -0.255214 -0.213629 -0.443722 -0.568286 -0.536438 0.468135 0.196653 0.265401 -0.424965 -0.376780 0.252898 -0.324335 -0.224806 -0.230952 -0.297048 -0.250326 -0.231546 -0.240055 0.227513 0.147262 -0.334031 -0.333863 -0.221386 -0.209187 -0.232734 0.217606 0.252006 0.247372 0.221488 0.343564 0.235023 0.250159 0.310616 0.218863 0.231852 0.279398 0.233584 0.229922 0.231168 0.270249 0.277097 0.236610 0.234910 0.234768 0.00000 -1.44281984e+00 1.15041426e+00 7.25200540e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6673 2.9241 0.1843 4.6939 -148.0900 -148.3658 -146.9676 -11.0598 5.0716 -8.6100 -0.2822 -0.5580 0.8402 -11.0598 5.0716 -8.6100 -150.9026 1.2920 0.5773 11.2238 7.7717 3.6531 5.1728 10.4224 6.9748 -22.7113 -5893.9097 -5485.5953 -1165.5902 -96.4214 312.8385 -250.4993 -239.4027 11.4237 12.5412 -1829.7142 -1321.2871 -1080.6375 -15.8993 -5.4894 36.6045 0 -1128.7304823 4.581E-9 1.71E-5 -0.2097934,-0.4148523,0.6246457,-8.2227107,3.7706143,-6.4013351 C01 [X(C22H19N1O3)] -1.4428198 1.1504143 0.0725201 @ -0.000064342 -0.000052498 -0.000006438 -0.000031117 0.000005413 -0.000019798 0.000007344 0.000079634 -0.000011722 -0.000013676 0.000003068 -0.000005379 0.000006999 0.000018759 -0.000000324 0.000009527 -0.000047976 0.000012114 0.000015309 -0.000016722 0.000026167 0.000021589 0.000020638 0.000000690 0.000014566 0.000029814 -0.000022052 -0.000010431 0.000001477 -0.000019541 0.000005978 0.000009344 -0.000012597 -0.000000953 0.000022462 -0.000007950 0.000012375 -0.000016369 0.000012003 -0.000000924 -0.000006440 -0.000001670 -0.000001050 -0.000001502 0.000005962 -0.000008554 -0.000008521 -0.000001188 0.000000020 0.000000535 0.000010613 -0.000000622 0.000005057 -0.000018039 -0.000001196 -0.000002733 0.000008497 -0.000018969 0.000011807 0.000000005 0.000075262 -0.000068446 0.000043902 0.000011867 0.000000368 0.000010282 0.000004365 0.000002247 -0.000009370 -0.000012706 -0.000000765 -0.000000762 0.000009178 -0.000007748 0.000009800 -0.000005087 0.000005055 0.000004872 -0.000003820 -0.000002982 -0.000008059 -0.000008181 0.000000753 -0.000004372 0.000002548 0.000002101 -0.000003024 -0.000005081 0.000016155 -0.000010439 -0.000003552 -0.000006460 0.000012550 -0.000000605 0.000002449 0.000002563 0.000000414 -0.000000495 -0.000003755 -0.000003242 -0.000000562 -0.000008154 0.000000328 0.000006987 0.000006402 0.000001258 0.000000280 0.000000410 -0.000004074 0.000001397 -0.000009571 0.000001087 -0.000005669 0.000000103 0.000002321 -0.000000255 0.000000283 0.000007198 -0.000002856 -0.000006753 -0.000000979 -0.000001643 0.000000736 -0.000002232 0.000003024 0.000007444 -0.000002034 -0.000000062 0.000009808 -0.000004529 0.000001280 0.000001372 -0.000001573 0.000000600 0.000004381 326.24029999999976 AuxInfo=1/0/N:17,26,14,15,24,25,18,19,10,11,22,23,13,16,5,6,7,20,9,12,8,21,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:45OO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s4;s7;s7;s1s9;s9;s10;s11;s12;s14s15;s13;s16s18;;s1s3s20;s20;s20;s22;s23;s24s25;s5;s5;s6;s6;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000258253 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:17,26,14,15,24,25,18,19,10,11,22,23,13,16,5,6,7,20,9,12,8,21,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:45OO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s4;s7;s7;s1s9;s9;s10;s11;s12;s14s15;s13;s16s18;;s1s3s20;s20;s20;s22;s23;s24s25;s5;s5;s6;s6;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15603.inp" -scrdir="/scratch/" chk=000258253-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 000258253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000028 0.026814 0.005656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.191962e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2179.2781306593 298 700 298 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:17,26,14,15,24,25,18,19,10,11,22,23,13,16,5,6,7,20,9,12,8,21,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:45OO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s4;s7;s7;s1s9;s9;s10;s11;s12;s14s15;s13;s16s18;;s1s3s20;s20;s20;s22;s23;s24s25;s5;s5;s6;s6;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.942730 0.000000 2.353793 6.984346 0.000000 2.642471 2.349245 4.741153 0.000000 5.495669 3.138564 7.735839 3.487626 0.000000 4.679614 2.445735 6.761179 2.463912 1.563007 0.000000 4.976968 3.916314 7.256511 3.594143 1.522369 2.568986 0.000000 4.006206 1.269232 6.109389 1.392024 2.559948 1.532080 3.181207 0.000000 2.390085 2.983450 4.202977 1.417681 4.767524 3.841653 4.715599 2.531089 0.000000 5.298035 5.208144 7.395790 4.485323 2.556686 3.448498 1.419684 4.304282 5.620515 0.000000 4.707058 3.862496 7.031518 3.527474 2.560387 3.376996 1.420260 3.347660 4.285466 2.439689 0.000000 1.430687 4.383276 2.907117 2.424170 5.731630 4.847434 5.398109 3.761829 1.426666 6.038575 4.913898 0.000000 3.700853 2.934392 5.219725 2.508637 5.450009 4.597261 5.564027 3.089497 1.418112 6.655783 4.978457 2.446933 0.000000 5.370938 6.190990 7.324478 5.175591 3.860325 4.673511 2.465340 5.281615 6.087014 1.413959 2.822540 6.233240 7.170193 0.000000 4.784269 5.106703 6.952425 4.366889 3.861391 4.618702 2.464044 4.531958 4.875558 2.820512 1.413159 5.145630 5.641798 2.444108 0.000000 2.509679 5.403353 2.964346 3.733805 7.045549 6.191589 6.668977 4.991144 2.475787 7.324325 6.015888 1.405718 2.849734 7.391230 6.091345 0.000000 5.123323 6.152275 7.102083 5.126886 4.374925 5.158585 2.853049 5.379620 5.757776 2.450866 2.451705 5.818337 6.722319 1.414558 1.414787 6.807308 0.000000 4.223704 4.299267 5.240189 3.775202 6.813614 5.991162 6.799458 4.495048 2.445661 7.838101 6.062606 2.799588 1.411898 8.194339 6.510445 2.449848 7.590879 0.000000 3.771677 5.360802 4.283746 4.254131 7.509870 6.670671 7.281993 5.280344 2.839288 8.134980 6.518665 2.426255 2.458377 8.297937 6.714784 1.413777 7.635042 1.412979 0.000000 2.391752 6.948007 2.442480 4.618568 6.649110 5.963138 5.936499 5.816437 4.735845 5.662556 5.971406 3.762868 6.080559 5.428535 5.747348 4.494500 5.471135 6.551893 5.889362 0.000000 1.421955 6.275547 1.248906 3.944956 6.658274 5.797049 6.093803 5.288269 3.684794 6.164353 5.930776 2.513757 4.914724 6.085331 5.844745 3.087862 5.923909 5.221394 4.479907 1.488986 0.000000 3.694551 8.250595 2.896352 5.922273 7.882187 7.151923 7.202136 7.100454 6.017925 6.778067 7.329202 4.975475 7.330090 6.484406 7.056521 5.523939 6.629204 7.707477 6.926137 1.420680 2.487468 0.000000 2.764884 6.621466 3.710291 4.439741 5.758934 5.354729 4.871525 5.442886 4.859449 4.404024 4.996956 4.172465 6.247915 4.059586 4.694267 5.131102 4.217653 6.919772 6.455162 1.420575 2.552132 2.459783 0.000000 4.836987 9.122180 4.302640 6.857545 8.297837 7.725054 7.542762 7.912175 7.142392 6.862552 7.810369 6.201551 8.505331 6.452053 7.451312 6.841795 6.768678 8.979247 8.250007 2.450994 3.790526 1.408926 2.834892 0.000000 4.172226 7.687174 4.885348 5.632843 6.324737 6.107250 5.370985 6.473171 6.201958 4.541984 5.686885 5.580186 7.596703 4.015671 5.275630 6.529506 4.440098 8.315814 7.860146 2.448388 3.832196 2.828675 1.410733 2.452006 0.000000 5.028879 8.873635 5.125289 6.735537 7.601965 7.263092 6.736539 7.639163 7.222209 5.867719 7.093713 6.455488 8.623250 5.353512 6.674462 7.273301 5.805084 9.248707 8.660606 2.828222 4.316169 2.446499 2.450547 1.415952 1.414953 0.000000 6.321097 4.050738 8.478284 4.420427 1.105820 2.175188 2.166111 3.484421 5.763388 2.683839 3.430674 6.682395 6.483847 4.082341 4.607780 8.031276 4.872454 7.863553 8.548160 7.204431 7.374923 8.337466 6.242544 8.604801 6.604523 7.815895 0.000000 6.081248 2.806159 8.367060 3.842351 1.105598 2.171144 2.177818 2.704002 4.960874 3.409269 2.742328 6.082725 5.366161 4.600822 4.129098 7.303150 4.892521 6.712663 7.570241 7.489881 7.347467 8.777636 6.652654 9.272918 7.302366 8.609835 1.781688 0.000000 5.547881 2.663197 7.489349 3.230946 2.182640 1.105263 3.498498 2.132231 4.528004 4.323549 4.365184 5.621494 5.104343 5.632667 5.662810 6.923976 6.202935 6.505021 7.296644 6.811504 6.608759 7.921414 6.287567 8.486746 6.994448 8.069202 2.418683 2.527645 0.000000 4.231718 3.345622 6.169989 2.557516 2.199016 1.106417 2.770783 2.201239 3.963269 3.223967 3.707511 4.692989 4.977842 4.365380 4.731898 6.088724 5.009813 6.305096 6.777209 5.149670 5.162496 6.247899 4.539532 6.744147 5.209373 6.287452 2.564978 3.089589 1.788404 0.000000 2.136601 3.232273 4.262624 1.023954 3.532071 2.549338 3.418374 2.071632 2.059822 4.005856 3.542760 2.504277 3.373823 4.609788 4.209455 3.908780 4.701563 4.504882 4.721046 3.746244 3.306836 5.037884 3.492797 5.894774 4.649896 5.733914 4.342341 4.148043 3.421771 2.207984 0.000000 5.873261 5.648474 7.850391 4.991688 2.756731 3.546338 2.178787 4.703056 6.248299 1.097550 3.435209 6.691107 7.318918 2.177907 3.918017 8.032482 3.443206 8.560473 8.878582 6.008221 6.627309 6.990734 4.769289 6.944559 4.710589 5.905268 2.460603 3.718354 4.225251 3.176692 4.448027 0.000000 4.890149 3.187312 7.224301 3.349345 2.762674 3.419129 2.179124 3.010686 3.931199 3.434808 1.097036 4.773600 4.334233 3.919557 2.177530 5.777861 3.443763 5.412476 6.050105 6.513784 6.230775 7.914090 5.711279 8.538647 6.556647 7.943549 3.766691 2.555185 4.298894 4.004087 3.677329 4.342866 0.000000 4.553669 2.226104 6.209556 2.752243 5.115608 4.323549 5.464627 2.803370 2.165542 6.689773 4.952221 3.432087 1.091153 7.361552 5.822208 3.940752 6.985004 2.191429 3.454819 6.895158 5.827264 8.170600 6.928600 9.284517 8.217811 9.306920 6.124321 4.849555 4.671932 4.919390 3.751382 7.306336 4.164009 0.000000 5.996798 7.195163 7.739889 6.064934 4.734441 5.498016 3.455268 6.224719 6.984237 2.178836 3.919088 7.006151 8.137605 1.096730 3.439531 8.146166 2.180654 9.135970 9.146566 5.622594 6.505495 6.489202 4.203338 6.219531 3.781061 4.976148 4.775787 5.542008 6.400643 5.047792 5.391127 2.504754 5.016064 8.375174 0.000000 5.019116 5.469248 7.085526 4.789434 4.735019 5.409293 3.452756 5.057503 5.001258 3.916198 2.176049 5.186277 5.590051 3.438737 1.095706 5.914628 2.180174 6.265216 6.417435 6.144470 6.083108 7.460322 5.234748 7.948190 5.914684 7.269861 5.562092 4.837332 6.442983 5.597077 4.760132 5.013695 2.502467 5.824808 4.347615 0.000000 2.777667 6.429563 2.439497 4.595102 7.842363 7.009269 7.341845 5.919084 3.461084 7.839383 6.697143 2.171214 3.940630 7.753375 6.590775 1.090976 7.146558 3.443883 2.185110 4.241236 2.857905 5.080158 5.067333 6.418544 6.407592 6.989486 8.792390 8.184316 7.778802 6.779934 4.582461 8.539003 6.578985 5.031614 8.405328 6.384277 0.000000 5.584902 7.129992 7.347617 5.981306 5.470692 6.216086 3.948821 6.365143 6.458085 3.445159 3.445178 6.327414 7.417159 2.182798 2.182440 7.171790 1.095783 8.146216 8.043127 5.681636 6.220670 6.730697 4.458567 6.779290 4.536384 5.796309 5.948232 5.968931 7.272980 6.011695 5.519759 4.349380 4.348923 7.772457 2.515426 2.514478 7.373845 0.000000 5.318170 4.739431 6.257972 4.668314 7.483165 6.708733 7.561836 5.180523 3.433631 8.687138 6.778607 3.894755 2.167030 9.081691 7.271220 3.441278 8.436873 1.095167 2.177277 7.645043 6.302539 8.787841 8.004302 10.069179 9.396160 10.342300 8.533395 7.243970 7.125343 7.138220 5.481249 9.417906 6.008544 2.517488 10.058653 6.953248 4.349940 8.995550 0.000000 4.671400 6.378732 4.787641 5.348514 8.584694 7.763314 8.320408 6.361298 3.933946 9.156914 7.492158 3.417824 3.449795 9.244739 7.593134 2.171684 8.505355 2.182430 1.094665 6.612793 5.185095 7.537932 7.277192 8.885834 8.666319 9.388547 9.630868 8.615882 8.376128 7.866890 5.792631 9.924743 7.006492 4.362287 10.072697 7.195243 2.511937 8.827030 2.514501 0.000000 4.038384 8.689879 2.561256 6.357527 8.646833 7.784502 8.054209 7.598744 6.273316 7.739204 8.125616 5.131099 7.491865 7.500008 7.895763 5.461770 7.578980 7.715905 6.823733 2.170728 2.658284 1.095055 3.443058 2.187495 3.923498 3.447570 9.145802 9.499909 8.496197 6.912475 5.562054 7.962091 8.614972 8.388753 7.556225 8.225801 4.893014 7.680984 8.763132 7.324811 0.000000 2.422005 5.750267 4.026340 3.680013 4.880602 4.599317 3.912220 4.616126 4.168243 3.615729 3.922376 3.685417 5.524012 3.330180 3.658109 4.762429 3.352319 6.287952 5.978132 2.184354 2.787604 3.451207 1.093774 3.928522 2.177008 3.442273 5.467597 5.708016 5.611038 3.930669 2.804831 4.161594 4.625278 6.133846 3.724435 4.222309 4.890552 3.746827 7.345482 6.866420 4.343971 0.000000 5.813285 10.135948 4.966234 7.867076 9.324370 8.715571 8.602554 8.924909 8.118811 7.879801 8.900723 7.134959 9.461845 7.459079 8.529765 7.683920 7.806210 9.879251 9.087477 3.443375 4.660003 2.173232 3.930012 1.095121 3.444622 2.181498 9.586038 10.315585 9.427931 7.707166 6.911588 7.897179 9.632092 10.260512 7.147817 9.016232 7.177273 7.767034 10.960453 9.660670 2.523107 5.023629 0.000000 4.810792 7.741110 5.842804 5.893687 5.979726 6.022173 4.922871 6.551206 6.604460 3.890388 5.323655 6.154948 7.970378 3.221235 4.856674 7.182155 3.820423 8.785529 8.448535 3.438621 4.717944 3.923717 2.169906 3.445950 1.095068 2.182510 6.158838 6.961025 6.922182 5.183271 4.946861 4.022927 6.297414 8.492111 2.796207 5.587414 7.156119 3.905758 9.839898 9.296221 5.018494 2.499586 4.351857 0.000000 6.096702 9.738384 6.199669 7.679455 8.206137 7.981486 7.321277 8.494159 8.244722 6.295959 7.765010 7.525390 9.650965 5.713252 7.301097 8.358847 6.281254 10.312380 9.743092 3.923992 5.411836 3.438510 3.442174 2.180642 2.180329 1.095771 8.302705 9.241435 8.755088 6.990338 6.668808 6.219982 8.683417 10.298145 5.138327 7.937046 8.069258 6.197172 11.404269 10.471595 4.355117 4.346170 2.512138 2.515037 0.000000 C22H19NO3 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 0 326.24029999999976 AuxInfo=1/0/N:17,26,14,15,24,25,18,19,10,11,22,23,13,16,5,6,7,20,9,12,8,21,4,2,3,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:45OO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s4;s7;s7;s1s9;s9;s10;s11;s12;s14s15;s13;s16s18;;s1s3s20;s20;s20;s22;s23;s24s25;s5;s5;s6;s6;s4;s10;s11;s13;s14;s15;s16;s17;s18;s19;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2115298 0.1847027 0.1163251 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 97623 LenC2= 16353 LenP2D= 50452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.95D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 291 291 291 291 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1128.26135360699 -1128.37903472993 -0.117681122939 -1128.44089404709 -0.061859317156 -1127.98165929388 0.459234753205 -1128.69969006967 -0.718030775791 -1128.71986359309 -0.020173523415 -1128.72937397536 -0.009510382271 -1128.73021916873 -0.000845193366 -1128.73029373384 -0.000074565116 -1128.73031179964 -0.000018065800 -1128.73044956229 -0.000137762650 -1128.73046077296 -0.000011210672 -1128.73045513374 0.000005639222 -1128.73046188568 -0.000006751936 -1128.73046220400 -0.000000318320 -1128.73046220700 -0.000000003000 -1128.73046220714 -0.000000000138 -1128.73046220716 -0.000000000026 -1128.73046220722 -0.000000000055 -1128.73046221 19 1.123054398683e+03 -6.987236063238e+03 2.556173071689e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523344 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= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 6.89D+02 1.10D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 2.25D+02 2.95D+00. 135 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 8.21D-01 7.35D-02. 135 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 3.16D-04 1.18D-03. 99 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 7.65D-08 1.85D-05. 15 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 7.65D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 2.77D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 657 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.797 -34.934 270.501 -0.837 34.680 175.034 602.979 -54.641 517.733 0.250 86.888 326.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8135.700S 2018-02-22T08:17:36.000+01:00 -18.83008 -18.77573 -18.74004 -14.04547 -10.04780 -10.00876 -9.97747 -9.96195 -9.94150 -9.93019 -9.92813 -9.92759 -9.92636 -9.92583 -9.92110 -9.91700 -9.91442 -9.91370 -9.91231 -9.91209 -9.91182 -9.91164 -9.90940 -9.90871 -9.90843 -9.90538 -1.02576 -0.95751 -0.95187 -0.86674 -0.79985 -0.78506 -0.77948 -0.73005 -0.71963 -0.69621 -0.69190 -0.68383 -0.67962 -0.66725 -0.61807 -0.60576 -0.58115 -0.56962 -0.55811 -0.55171 -0.52995 -0.52789 -0.51676 -0.49489 -0.48779 -0.46357 -0.45208 -0.44750 -0.42811 -0.42422 -0.42399 -0.41730 -0.41262 -0.41072 -0.40461 -0.40309 -0.39732 -0.39275 -0.38615 -0.38053 -0.37767 -0.36592 -0.35827 -0.35095 -0.34322 -0.34125 -0.33347 -0.33090 -0.32874 -0.32291 -0.32007 -0.31769 -0.31133 -0.30120 -0.29890 -0.29313 -0.27113 -0.25076 -0.24706 -0.24341 -0.23267 -0.22570 -0.22345 -0.20697 -0.19845 -0.10216 -0.05814 -0.05685 -0.04477 -0.04315 -0.03875 -0.00903 -0.00486 0.03417 0.06803 0.07701 0.08297 0.09094 0.09185 0.10201 0.10480 0.10780 0.11173 0.11738 0.11886 0.12538 0.13041 0.13256 0.13441 0.14013 0.14255 0.14642 0.15275 0.16111 0.16462 0.16788 0.16960 0.17656 0.18036 0.18628 0.19277 0.19681 0.20478 0.20909 0.21238 0.21652 0.22762 0.23227 0.23827 0.25051 0.25559 0.25739 0.26105 0.26253 0.26851 0.27084 0.27865 0.28272 0.28783 0.29770 0.30114 0.30396 0.31000 0.31529 0.31775 0.32112 0.33094 0.33295 0.34269 0.34499 0.34776 0.35178 0.35783 0.35980 0.36219 0.36434 0.36774 0.37021 0.37543 0.37854 0.38174 0.38256 0.38505 0.38984 0.39099 0.39187 0.39774 0.39949 0.40506 0.41307 0.41470 0.42418 0.43016 0.43500 0.44119 0.44407 0.44775 0.45110 0.46280 0.46883 0.47234 0.47283 0.48095 0.48715 0.49688 0.50078 0.51933 0.52404 0.52816 0.54265 0.55736 0.56866 0.58510 0.59596 0.59671 0.60313 0.60811 0.61239 0.61463 0.61875 0.62987 0.63091 0.64498 0.65795 0.66653 0.67557 0.68697 0.69867 0.70988 0.71622 0.71942 0.73325 0.74485 0.76456 0.77341 0.78397 0.82462 0.85951 0.86022 0.87247 0.89204 0.89383 0.89479 0.90343 0.91303 0.92414 0.93550 0.94024 0.94467 0.95911 0.97047 0.97654 0.98706 0.99568 1.01492 1.02400 1.03847 1.04157 1.04866 1.07177 1.08898 1.10868 1.12262 1.12645 1.14414 1.14543 1.16917 1.17248 1.19496 1.20739 1.23163 1.24579 1.25328 1.28861 1.29256 1.32822 1.34816 1.35026 1.37505 1.44859 1.48120 1.50896 1.51639 1.67195 1.73035 1.75948 22.25522 22.29518 22.30615 22.44774 22.46870 22.52806 22.54022 22.54797 22.54994 22.57933 22.58366 22.60735 22.64773 22.65022 22.65845 22.66334 22.66826 22.67171 22.67434 22.75983 22.77109 22.77421 31.51613 41.51076 41.54353 41.56532 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 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.364800 -0.255200 -0.213613 -0.443726 -0.568352 -0.536440 0.468258 0.196678 0.265373 -0.424931 -0.376794 0.252833 -0.324291 -0.224817 -0.230957 -0.297017 -0.250344 -0.231543 -0.240048 0.227479 0.147216 -0.334005 -0.333889 -0.221378 -0.209156 -0.232742 0.217601 0.252006 0.247374 0.221488 0.343562 0.234996 0.250137 0.310595 0.218863 0.231846 0.279394 0.233591 0.229923 0.231172 0.270239 0.277135 0.236607 0.234909 0.234770 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 O O O N C C C C C C C C C C C C C C C C C C C C C C -0.364800 -0.255200 -0.213613 -0.100164 -0.098745 -0.067578 0.468258 0.196678 0.265373 -0.189935 -0.126657 0.252833 -0.013696 -0.005953 0.000889 -0.017622 -0.016753 -0.001620 -0.008877 0.227479 0.147216 -0.063767 -0.056754 0.015229 0.025753 0.002028 0.00000 1.47367329e+00 -1.11196051e+00 4.29623133e-02 3.14796603e+02 -3.49344865e+01 2.70501103e+02 -8.37314678e-01 3.46802911e+01 1.75033970e+02 -4.3134 -0.0006 -0.0004 0.0007 1.1456 6.9609 17.7866 22.3584 26.1182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5416 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