Gaussian 09 GINC-KIMIK2022 CBGUSER 000224701 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:13,22,23,18,20,19,21,7,9,14,16,15,17,6,10,11,12,4,8,5,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s2s3s4;s7;s3s9;s5;s5;s3;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s4;s6;s6;s7;s7;s9;s9;s10;s10;s1;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13598.inp" -scrdir="/scratch/" chk=000224701.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 000224701 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 5 33 8 8 10 13 5 6 8 24 11 12 7 25 26 9 27 28 10 29 30 31 32 14 16 15 17 34 35 36 18 37 19 38 20 39 21 40 22 41 23 42 22 43 23 44 45 46 1.4337 1.0091 1.2297 1.3983 1.485 1.4838 1.5636 1.5397 1.5276 1.119 1.5294 1.5259 1.5327 1.1089 1.1114 1.5328 1.1099 1.1083 1.5384 1.108 1.1086 1.1142 1.1124 1.4002 1.4032 1.4017 1.4023 1.1007 1.1013 1.1101 1.3988 1.0882 1.3974 1.0942 1.3964 1.0929 1.3975 1.0882 1.3977 1.0881 1.3983 1.0885 1.399 1.0885 1.3987 1.0882 1.0879 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 5 8 8 10 5 5 5 6 6 8 1 1 1 4 4 11 4 4 4 7 7 25 6 6 6 9 9 27 2 2 3 7 7 7 10 10 29 3 3 3 9 9 31 5 5 14 5 5 15 3 3 3 34 34 35 11 11 18 12 12 19 11 11 20 12 12 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 33 10 13 13 6 8 24 8 24 24 4 11 12 11 12 12 7 25 26 25 26 26 9 27 28 27 28 28 3 4 4 10 29 30 29 30 30 9 31 32 31 32 32 14 16 16 15 17 17 34 35 36 35 36 36 18 37 37 19 38 38 20 39 39 21 40 40 22 41 41 23 42 42 22 43 43 23 44 44 20 45 45 21 46 46 109.566 121.4412 118.1695 116.1371 112.1295 110.2268 107.3877 107.8125 109.0995 110.1862 108.7807 108.9166 105.697 112.8149 111.1509 109.2105 112.7865 109.8338 109.5742 110.9195 108.8718 104.5177 114.1827 108.5711 109.7049 108.8501 109.8605 105.2787 119.7797 122.5395 117.6529 113.0742 109.1187 109.8606 109.0549 109.9638 105.4809 112.6618 108.4507 108.8867 110.5457 109.9759 106.0873 122.3893 118.0752 119.5193 120.0541 120.2211 119.724 112.1905 109.679 109.9012 109.421 107.704 107.8311 120.1039 120.6558 119.2387 120.0866 119.364 120.5487 120.2757 119.2327 120.4915 119.9949 120.3353 119.6634 120.2348 119.7868 119.9782 120.1453 119.8004 120.0541 120.0718 119.8815 120.0467 120.2078 119.8279 119.9635 119.7939 120.1314 120.0746 119.8397 120.0954 120.0643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 33 33 33 10 10 13 13 8 8 8 13 13 13 8 8 8 10 10 10 6 6 6 8 8 8 24 24 24 5 5 5 8 8 8 24 24 24 5 5 6 6 24 24 1 1 4 4 12 12 1 1 4 4 11 11 4 4 4 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 5 5 16 16 5 5 14 14 5 5 17 17 5 5 15 15 11 11 37 37 12 12 38 38 11 11 39 39 12 12 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 4 11 12 2 4 2 4 9 31 32 9 31 32 34 35 36 34 35 36 1 11 12 1 11 12 1 11 12 7 25 26 7 25 26 7 25 26 2 3 2 3 2 3 14 16 14 16 14 16 15 17 15 17 15 17 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 3 31 32 3 31 32 3 31 32 18 37 18 37 20 39 20 39 19 38 19 38 21 40 21 40 22 41 22 41 23 42 23 42 22 43 22 43 23 44 23 44 20 45 20 45 21 46 21 46 18 45 18 45 19 46 19 46 -60.3541 62.9772 -179.7899 -163.2377 18.6331 -7.2989 174.5719 56.3419 -66.3574 178.6259 -100.0573 137.2434 22.2266 -101.694 136.4854 18.1044 55.5086 -66.3119 175.3071 -60.3814 178.6522 55.593 59.7358 -61.2307 175.7101 179.7848 58.8183 -64.2409 -154.9419 80.779 -33.494 83.5455 -40.7336 -155.0066 -36.1123 -160.3914 85.3356 -21.9957 156.0782 100.6921 -81.234 -140.341 37.733 -151.0954 30.3752 -30.2064 151.2641 93.9264 -84.603 3.1726 -176.4881 -114.6867 65.6526 120.2074 -59.4533 -62.9556 175.4097 60.852 60.7251 -60.9096 -175.4673 175.1991 53.5644 -60.9933 65.7269 -172.7223 -57.5349 -172.7923 -51.2415 63.9459 -57.997 63.5538 178.7412 -83.484 38.033 154.8475 154.9293 -83.5537 33.2608 39.7208 161.2378 -81.9477 -178.7382 1.7289 -0.2293 -179.7622 178.8574 -1.3018 0.2844 -179.8748 179.9672 -0.3347 -0.3704 179.3278 -179.8843 1.0306 0.4538 -178.6312 0.0783 -179.7518 179.6179 -0.2122 0.0162 179.8484 -179.6783 0.1539 -0.1878 179.7863 179.9734 -0.0525 -0.1839 -179.8494 178.9073 -0.7581 0.02 -179.8941 179.8497 -0.0643 0.2551 179.9734 -179.5766 0.1416 0.0347 179.9488 -179.9393 -0.0253 -0.1712 -179.8895 179.4938 -0.2245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 276 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 15404 LenP2D= 48887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.06D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00384 0.00410 0.00455 0.00535 0.00782 0.00886 0.00985 0.01122 0.01395 0.01419 0.01912 0.02061 0.02066 0.02090 0.02094 0.02097 0.02103 0.02106 0.02108 0.02109 0.02109 0.02113 0.02114 0.02116 0.02116 0.02118 0.02122 0.02662 0.02975 0.03887 0.04029 0.04151 0.04656 0.04749 0.04958 0.05144 0.05342 0.05928 0.06335 0.06800 0.07192 0.07408 0.07478 0.07516 0.08312 0.08603 0.08817 0.08893 0.09315 0.09492 0.11336 0.12519 0.13574 0.14962 0.15389 0.15730 0.15976 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16027 0.16030 0.16351 0.17748 0.19172 0.20541 0.21153 0.21984 0.22000 0.22004 0.22027 0.22701 0.23542 0.23665 0.24753 0.25435 0.26316 0.26998 0.27817 0.27899 0.28394 0.28732 0.29087 0.30297 0.31765 0.31877 0.32218 0.32434 0.32467 0.32542 0.32624 0.32704 0.32761 0.32794 0.33079 0.33158 0.33472 0.33566 0.34176 0.34474 0.34678 0.34934 0.34983 0.35004 0.35026 0.35041 0.35052 0.35074 0.35254 0.38254 0.40263 0.41637 0.41684 0.41862 0.41986 0.45302 0.45442 0.45581 0.45686 0.45885 0.45976 0.46097 0.46130 0.46499 0.51181 0.76011 RFO step: Lambda=-1.64901606D-07. 1 2 0.00083356 0.00000059 0.00000054 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.77401 1.90860 2.42721 2.60868 2.80730 2.79017 2.97745 2.94931 2.90984 2.09122 2.93375 2.91598 2.92376 2.09091 2.08647 2.92668 2.09296 2.09856 2.92943 2.09448 2.09425 2.09391 2.08638 2.67775 2.68054 2.67471 2.67986 2.09187 2.08909 2.07905 2.67268 2.07163 2.67218 2.06592 2.66496 2.06836 2.66809 2.07244 2.66808 2.07173 2.67122 2.07164 2.67437 2.07146 2.67396 2.07148 2.07106 2.07127 1.80780 2.14490 2.08220 2.04452 1.98146 1.92487 1.87630 1.89612 1.86795 1.91573 1.89583 1.91382 1.86921 1.95947 1.92052 1.90283 1.96576 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0.00033 0.00011 0.00076 0.00051 0.00071 0.00054 0.00030 0.00049 0.00065 0.00041 0.00060 -0.00061 -0.00086 -0.00090 -0.00032 -0.00056 -0.00061 -0.00062 -0.00087 -0.00091 0.00008 0.00027 0.00008 0.00027 -0.00014 -0.00021 -0.00014 -0.00020 0.00024 0.00035 0.00003 0.00014 -0.00024 -0.00026 -0.00003 -0.00005 0.00005 -0.00001 -0.00014 -0.00019 -0.00001 -0.00005 -0.00012 -0.00015 0.00006 0.00007 0.00013 0.00014 0.00001 -0.00012 0.00003 -0.00010 -0.00012 -0.00010 -0.00007 -0.00005 -0.00002 0.00000 0.00002 0.00004 0.00007 0.00005 0.00006 0.00004 0.00002 0.00000 0.00014 0.00013 2.77408 1.90871 2.42729 2.60851 2.80734 2.79022 2.97737 2.94927 2.90981 2.09131 2.93365 2.91573 2.92384 2.09079 2.08651 2.92675 2.09289 2.09856 2.92958 2.09440 2.09421 2.09390 2.08645 2.67762 2.68043 2.67466 2.67973 2.09182 2.08911 2.07906 2.67257 2.07161 2.67210 2.06590 2.66489 2.06832 2.66797 2.07240 2.66800 2.07168 2.67109 2.07159 2.67424 2.07142 2.67387 2.07143 2.07099 2.07120 1.80768 2.14486 2.08224 2.04450 1.98131 1.92499 1.87607 1.89629 1.86806 1.91571 1.89574 1.91409 1.86930 1.95939 1.92052 1.90265 1.96584 1.91573 1.89278 1.93366 1.89536 1.85665 2.02099 1.90001 1.89140 1.89369 1.89568 1.85518 2.11398 2.11833 2.04966 1.99971 1.89301 1.92432 1.88552 1.89253 1.86369 1.98064 1.92601 1.85728 1.92025 1.91290 1.86204 2.15911 2.05614 2.06709 2.10100 2.10495 2.07722 1.93478 1.92536 1.88885 1.89980 1.90409 1.91076 2.10863 2.10905 2.06543 2.10160 2.06298 2.11858 2.10995 2.06446 2.10870 2.10477 2.09550 2.08250 2.09930 2.08882 2.09506 2.10087 2.08838 2.09394 2.09934 2.09012 2.09373 2.09776 2.09044 2.09491 2.08203 2.10011 2.10105 2.08409 2.10073 2.09834 -0.97265 1.17455 -3.04631 -2.97718 0.11219 -0.00334 3.08603 1.12862 -1.03572 -3.04941 -1.84861 2.27022 0.25654 -2.00180 2.17573 0.08569 0.98159 -1.12407 3.06907 -1.07632 3.08721 0.96482 1.05636 -1.06330 3.09750 -3.13877 1.02476 -1.09763 -2.64032 1.47955 -0.54209 1.49435 -0.66897 -2.69061 -0.57325 -2.73657 1.52498 -0.40935 2.78461 1.77268 -1.31655 -2.47324 0.72072 -2.56599 0.62048 -0.45687 2.72960 1.67570 -1.42101 0.09886 -3.04932 -1.95871 1.17630 2.16861 -0.97957 -1.06013 3.08474 1.07404 1.09325 -1.04507 -3.05577 3.12631 0.98800 -1.02271 1.00411 3.11186 -1.13639 -3.13742 -1.02967 1.00526 -1.12778 0.97997 3.01490 -1.36428 0.80320 2.84545 2.80703 -1.30868 0.73357 0.79333 2.96081 -1.28013 -3.10447 0.04985 -0.00802 -3.13689 3.10307 -0.05131 0.00393 3.13274 3.13242 -0.01709 -0.00269 3.13099 -3.12401 0.04880 0.01108 -3.09929 0.00775 -3.13269 3.13693 -0.00351 -0.00722 3.13563 -3.14064 0.00220 0.00047 3.14044 -3.12801 0.01196 -0.00961 -3.13706 3.10099 -0.02645 -0.00318 3.14082 3.13726 -0.00193 0.00874 -3.14071 -3.13411 -0.00037 -0.00088 3.13830 -3.14085 -0.00167 -0.00037 -3.13412 3.12704 -0.00671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000018 0.005405 0.000834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.686010e-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 R46 R47 R48 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 5 33 8 8 10 13 5 6 8 24 11 12 7 25 26 9 27 28 10 29 30 31 32 14 16 15 17 34 35 36 18 37 19 38 20 39 21 40 22 41 23 42 22 43 23 44 45 46 1.4679 1.01 1.2844 1.3805 1.4856 1.4765 1.5756 1.5607 1.5398 1.1066 1.5525 1.5431 1.5472 1.1065 1.1041 1.5487 1.1075 1.1105 1.5502 1.1084 1.1082 1.108 1.1041 1.417 1.4185 1.4154 1.4181 1.107 1.1055 1.1002 1.4143 1.0963 1.4141 1.0932 1.4102 1.0945 1.4119 1.0967 1.4119 1.0963 1.4135 1.0963 1.4152 1.0962 1.415 1.0962 1.096 1.0961 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 5 8 8 10 5 5 5 6 6 8 1 1 1 4 4 11 4 4 4 7 7 25 6 6 6 9 9 27 2 2 3 7 7 7 10 10 29 3 3 3 9 9 31 5 5 14 5 5 15 3 3 3 34 34 35 11 11 18 12 12 19 11 11 20 12 12 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 33 10 13 13 6 8 24 8 24 24 4 11 12 11 12 12 7 25 26 25 26 26 9 27 28 27 28 28 3 4 4 10 29 30 29 30 30 9 31 32 31 32 32 14 16 16 15 17 17 34 35 36 35 36 36 18 37 37 19 38 38 20 39 39 21 40 40 22 41 41 23 42 42 22 43 43 23 44 44 20 45 45 21 46 46 103.5791 122.894 119.3013 117.1426 113.5295 110.2869 107.5039 108.6397 107.0257 109.7635 108.6228 109.6536 107.0978 112.2693 110.038 109.0242 112.6298 109.7592 108.4592 110.7991 108.6027 106.3603 115.7936 108.8696 108.3606 108.5045 108.6215 106.2841 121.1268 121.381 117.4223 114.5957 108.4652 110.2515 108.03 108.4226 106.7725 113.491 110.3518 106.4027 110.0326 109.5908 106.6889 123.7201 117.7979 118.4337 120.3785 120.6047 119.0157 110.8607 110.3131 108.2218 108.8621 109.0785 109.4818 120.8171 120.8405 118.3387 120.4135 118.2027 121.3822 120.8932 118.2847 120.8181 120.5952 120.0589 119.322 120.2795 119.6824 120.0381 120.37 119.6575 119.9725 120.2818 119.7578 119.9604 120.1901 119.7756 120.0292 119.2932 120.3283 120.3784 119.4112 120.3603 120.2269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 33 33 33 10 10 13 13 8 8 8 13 13 13 8 8 8 10 10 10 6 6 6 8 8 8 24 24 24 5 5 5 8 8 8 24 24 24 5 5 6 6 24 24 1 1 4 4 12 12 1 1 4 4 11 11 4 4 4 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 5 5 16 16 5 5 14 14 5 5 17 17 5 5 15 15 11 11 37 37 12 12 38 38 11 11 39 39 12 12 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 4 11 12 2 4 2 4 9 31 32 9 31 32 34 35 36 34 35 36 1 11 12 1 11 12 1 11 12 7 25 26 7 25 26 7 25 26 2 3 2 3 2 3 14 16 14 16 14 16 15 17 15 17 15 17 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 3 31 32 3 31 32 3 31 32 18 37 18 37 20 39 20 39 19 38 19 38 21 40 21 40 22 41 22 41 23 42 23 42 22 43 22 43 23 44 23 44 20 45 20 45 21 46 21 46 18 45 18 45 19 46 19 -55.7317 67.2919 -174.5444 -170.5929 6.4052 -0.1921 176.8059 64.6732 -59.3549 -174.7262 -105.9214 130.0505 14.6792 -114.556 124.7818 5.0288 56.3909 -64.2713 175.9757 -61.6668 176.8992 55.2787 60.5151 -60.9188 177.4607 -179.8427 58.7233 -62.8972 -151.253 84.7931 -31.0203 85.6561 -38.2979 -154.1113 -32.8012 -156.7552 87.4315 -23.4692 159.5409 101.5515 -75.4385 -141.734 41.276 -147.07 35.5013 -26.2282 156.3432 95.9699 -81.4588 5.7089 -174.6806 -112.1839 67.4266 124.2816 -56.1079 -60.7337 176.7392 61.5471 62.6433 -59.8838 -175.0759 179.1163 56.5892 -58.6029 57.4882 178.2671 -65.1507 -179.7918 -59.0129 57.5693 -64.6541 56.1248 172.707 -78.1322 46.0693 163.0838 160.8492 -74.9494 42.0652 45.4902 169.6916 -73.2938 -177.8777 2.8405 -0.4643 -179.7461 177.8011 -2.9277 0.2332 179.5044 179.4606 -0.9989 -0.1561 179.3844 -178.979 2.811 0.6368 -177.5732 0.4413 -179.4896 179.7406 -0.1903 -0.4129 179.6608 -179.9386 0.1351 0.0234 179.9297 -179.2293 0.677 -0.5511 -179.7333 177.6721 -1.5101 -0.1752 179.9619 179.7554 -0.1075 0.5015 -179.9494 -179.5724 -0.0233 -0.0545 179.8083 -179.9606 -0.0978 -0.0222 -179.5719 179.1579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:13,22,23,18,20,19,21,7,9,14,16,15,17,6,10,11,12,4,8,5,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s2s3s4;s7;s3s9;s5;s5;s3;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s4;s6;s6;s7;s7;s9;s9;s10;s10;s1;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.654665 0.000000 4.299488 2.275035 0.000000 2.438013 2.422135 2.504342 0.000000 1.433735 2.803168 3.793706 1.563600 0.000000 2.958062 3.295960 3.184224 1.539689 2.574737 0.000000 4.467408 4.274388 3.283165 2.558882 3.900518 1.532725 0.000000 2.907828 1.229748 1.398342 1.527603 2.535753 2.478548 3.226944 0.000000 5.164230 4.111035 2.516420 3.125088 4.660653 2.573653 1.532834 3.072696 0.000000 5.147611 3.617116 1.485042 2.914242 4.434965 3.157336 2.562134 2.515374 1.538372 0.000000 2.411750 3.098491 4.154155 2.576544 1.529433 3.940972 5.093015 3.050424 5.612159 4.986757 0.000000 2.359607 4.294018 5.023297 2.548528 1.525899 3.004037 4.200804 3.889742 5.331481 5.335134 2.490649 0.000000 5.230959 2.724397 1.483763 3.866443 4.985862 4.454656 4.519816 2.473028 3.451166 2.519570 5.178163 6.338869 0.000000 3.684641 3.600245 3.982578 2.976165 2.567905 4.478466 5.294502 3.290993 5.610055 4.676668 1.400229 3.383019 4.993115 0.000000 2.622098 5.057291 6.055289 3.587770 2.536826 3.590042 4.865951 4.835960 6.123377 6.384186 3.574946 1.401703 7.298104 4.667057 0.000000 2.742648 3.760172 5.276314 3.815486 2.515617 5.048159 6.337858 4.098422 6.864981 6.268829 1.403236 3.243463 6.093993 2.421971 3.933315 0.000000 3.684408 5.210710 5.469721 3.155181 2.539503 3.672319 4.471836 4.582700 5.628725 5.515123 3.042291 1.402349 6.881375 3.413459 2.424996 3.934608 0.000000 4.793135 4.559534 4.996666 4.350276 3.845752 5.867185 6.650374 4.446732 6.851921 5.762868 2.425258 4.577785 5.769282 1.398753 5.780022 2.793225 4.499545 0.000000 4.017271 6.427540 7.255536 4.757002 3.823160 4.596381 5.652436 6.115681 7.048335 7.406725 4.729761 2.425139 8.563987 5.681321 1.397385 5.036052 2.797564 6.716552 0.000000 4.113324 4.685798 6.076371 4.961040 3.810704 6.311172 7.505587 5.071956 7.910015 7.113836 2.427897 4.475552 6.742767 2.797185 5.205783 1.396374 4.906474 2.419513 6.180621 0.000000 4.777182 6.548273 6.774683 4.439529 3.824436 4.659419 5.315984 5.917148 6.622574 6.672592 4.342060 2.424668 8.211777 4.708301 2.796006 5.037551 1.397486 5.655075 2.420285 5.931985 0.000000 4.967590 5.030758 5.959116 5.179164 4.333380 6.658755 7.642188 5.219165 7.906730 6.898590 2.804868 5.027601 6.600250 2.424650 6.008649 2.421770 5.145811 1.397688 6.936285 1.399033 6.206083 0.000000 4.912455 7.070658 7.568517 5.105436 4.328184 5.054187 5.851780 6.575625 7.270991 7.533900 5.043696 2.802288 8.969819 5.701438 2.422897 5.509258 2.424079 6.666545 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13223 0.85951 0.92996 0.93801 1.19755 1.27759 0.99724 0.41129 0.47405 0.28079 1.13238 0.85931 0.96000 0.85771 1.29806 1.06833 1.06153 0.45554 0.31194 0.27439 1.15925 0.83098 0.82328 0.72174 0.95226 1.04613 1.06155 0.06170 0.25138 0.23030 1.17428 0.81387 0.72031 0.62871 0.85256 0.88208 0.90827 0.04482 0.03380 0.15304 1.17439 0.81359 0.72821 0.66520 0.89607 0.90539 0.73943 0.05795 0.03848 -0.00514 1.17425 0.81410 0.71866 0.66384 0.92895 0.84475 0.89766 0.19446 0.07635 0.14127 1.17428 0.81421 0.72312 0.62428 0.86004 0.90033 0.90208 0.06034 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39.6847 40.0919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:13,22,23,18,20,19,21,7,9,14,16,15,17,6,10,11,12,4,8,5,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s2s3s4;s7;s3s9;s5;s5;s3;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s4;s6;s6;s7;s7;s9;s9;s10;s10;s1;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.663966 0.000000 4.315586 2.321323 0.000000 2.472762 2.465879 2.496924 0.000000 1.467945 2.829002 3.806240 1.575598 0.000000 3.034548 3.371836 3.151146 1.560706 2.623303 0.000000 4.554907 4.396770 3.288953 2.586083 3.937018 1.547186 0.000000 2.948007 1.284423 1.380457 1.539821 2.556549 2.518543 3.296272 0.000000 5.307257 4.301591 2.538872 3.164973 4.721687 2.622529 1.548733 3.177354 0.000000 5.186297 3.687867 1.485559 2.902529 4.425968 3.168170 2.607713 2.517939 1.550190 0.000000 2.469414 3.126443 4.187680 2.597424 1.552475 3.998068 5.124302 3.067759 5.649327 4.948276 0.000000 2.422362 4.337862 5.028286 2.555322 1.543068 3.037215 4.194716 3.915488 5.342057 5.306955 2.520514 0.000000 5.265088 2.773406 1.476494 3.866376 5.002282 4.457841 4.564646 2.465914 3.533340 2.527494 5.194350 6.352674 0.000000 3.749697 3.599121 3.997918 3.008854 2.619260 4.537399 5.317832 3.274398 5.589829 4.592574 1.417004 3.457212 4.950963 0.000000 2.699727 5.115187 6.052212 3.588838 2.567759 3.594697 4.833655 4.872931 6.137695 6.360950 3.648101 1.415393 7.323298 4.772244 0.000000 2.827173 3.858864 5.376579 3.867079 2.544846 5.139329 6.405083 4.183682 6.969945 6.286436 1.418481 3.246659 6.199538 2.435996 3.999101 0.000000 3.760398 5.269389 5.494867 3.187686 2.572987 3.728260 4.466427 4.617547 5.602037 5.480454 3.053690 1.418122 6.896635 3.482621 2.441636 3.892332 0.000000 4.877918 4.595492 5.062205 4.406883 3.911246 5.946446 6.690217 4.469426 6.850362 5.702652 2.462034 4.653791 5.771730 1.414323 5.898642 2.817166 4.552075 0.000000 4.110908 6.501281 7.258090 4.771356 3.870811 4.606117 5.603984 6.162919 7.035783 7.379338 4.812368 2.455464 8.592815 5.803280 1.414057 5.097308 2.819177 6.847448 0.000000 4.206854 4.802356 6.210252 5.030566 3.858631 6.415289 7.581551 5.173116 8.016065 7.138668 2.460693 4.494691 6.875323 2.817479 5.286823 1.410234 4.868139 2.439574 6.253975 0.000000 4.873681 6.621255 6.795719 4.473807 3.874097 4.705321 5.282868 5.959680 6.566288 6.629300 4.381233 2.458183 8.227882 4.800768 2.823389 5.018593 1.411892 5.731551 2.442295 5.909953 0.000000 5.069043 5.123810 6.082988 5.256399 4.402711 6.763764 7.711703 5.298836 7.971424 6.895262 2.852169 5.084843 6.691614 2.451009 6.120988 2.450377 5.154506 1.411885 7.049129 1.415214 6.233341 0.000000 5.019978 7.155210 7.585248 5.137437 4.388264 5.085495 5.805338 6.629216 7.229336 7.500664 5.117663 2.845260 8.998173 5.823331 2.453331 5.538931 2.450502 6.784727 1.413549 6.536139 1.414999 7.107238 0.000000 3.411204 3.278924 2.677555 1.106625 2.180819 2.161440 2.601797 2.179001 3.111332 2.643955 2.799522 2.785864 4.124069 2.741273 4.023992 4.199365 2.887903 4.108125 5.012336 5.194707 4.151748 5.165859 5.069890 0.000000 2.968914 3.122878 3.259424 2.197190 3.077515 1.106460 2.198591 2.591977 2.919184 3.561490 4.461066 3.704448 4.309733 5.144045 4.014449 5.442991 4.634323 6.514635 5.114043 6.751107 5.608437 7.218921 5.819148 3.054648 0.000000 3.024925 4.140956 4.204393 2.178554 2.653054 1.104112 2.168580 3.427375 3.546733 4.171338 4.147443 2.500370 5.531994 4.857873 2.756992 5.161592 3.219076 6.259203 3.610015 6.494343 3.968526 6.969361 4.139046 2.666335 1.769616 0.000000 5.161702 5.219842 4.234072 3.530957 4.733195 2.174590 1.107546 4.233306 2.171181 3.539778 6.048669 4.806460 5.385482 6.356563 5.176754 7.261836 5.119731 7.745172 5.791321 8.501785 5.732149 8.720738 6.047915 3.650214 2.522399 2.466248 0.000000 4.952181 4.985544 3.778422 2.824335 4.049083 2.170127 1.110510 3.796445 2.174897 2.884330 5.095923 4.041437 5.149728 5.124251 4.810937 6.428737 3.954416 6.453291 5.405080 7.529168 4.651121 7.547300 5.336668 2.421748 3.097848 2.472986 1.774723 0.000000 6.359828 5.377374 3.443410 4.143895 5.689048 3.548768 2.171260 4.229296 1.108352 2.166823 6.577799 6.163464 4.286843 6.392138 6.957000 7.937216 6.242101 7.604902 7.722910 8.942684 7.077563 8.803743 7.779329 3.898582 3.910731 4.333025 2.477839 2.462034 0.000000 5.406602 4.204255 2.676971 3.616299 5.109837 2.931421 2.194298 3.312533 1.108228 2.171886 6.100841 5.867733 3.321257 6.181615 6.522667 7.325305 6.342142 7.434798 7.501318 8.409639 7.337623 8.464778 7.871362 3.852335 2.795839 3.901986 2.495765 3.096650 1.779192 0.000000 5.239410 4.081407 2.140003 2.807309 4.209203 3.319641 2.767660 2.839533 2.192638 1.108048 4.578674 4.912096 3.322156 4.031827 6.093938 5.974771 4.825360 5.111514 7.011367 6.751256 5.936245 6.392797 6.947796 2.141616 3.997979 4.152354 3.793397 2.611046 2.605824 3.088899 0.000000 6.194334 4.406727 2.086185 3.974122 5.463981 4.235220 3.528015 3.376054 2.183986 1.104067 5.846334 6.386449 2.502236 5.333997 7.462340 7.156716 6.499611 6.288302 8.475193 7.895329 7.634929 7.521626 8.555716 3.672839 4.533351 5.247922 4.330811 3.769787 2.384984 2.591202 1.774646 0.000000 1.009987 1.796932 3.778284 2.533512 1.967519 3.233106 4.670333 2.430189 5.135709 4.869331 2.636989 3.268344 4.517209 3.743447 3.696564 3.014153 4.503105 4.803995 5.110020 4.258389 5.720153 5.022051 5.976652 3.534652 2.978317 3.537655 5.339737 5.191180 6.230532 5.109239 5.069276 5.786732 0.000000 5.857195 3.480873 2.137625 4.464519 5.713216 4.704278 4.615820 3.168245 3.407153 2.792509 6.110371 6.992798 1.106968 5.959507 7.853808 7.127993 7.579064 6.848630 9.094610 7.888675 8.853210 7.769309 9.547208 4.776043 4.404365 5.802019 5.259165 5.334533 4.043176 2.908470 3.792213 2.583387 5.121570 0.000000 6.067352 3.580252 2.129657 4.527447 5.634817 5.274511 5.239444 3.221587 4.107540 2.841458 5.588677 6.961496 1.105497 5.072158 8.050904 6.598519 7.340048 5.691577 9.289271 7.089131 8.676309 6.688289 9.572289 4.559091 5.274651 6.333859 6.118996 5.658784 4.683190 4.067533 3.434281 2.486851 5.341230 1.799655 0.000000 4.912335 2.261404 2.099129 4.038339 4.888357 4.744627 5.168621 2.503101 4.352115 3.440489 4.974617 6.354302 1.100185 4.899622 7.245574 5.773593 7.058226 5.629845 8.589070 6.407704 8.428278 6.348547 9.118591 4.494749 4.451406 5.755409 5.974000 5.809443 5.218111 4.048934 4.148673 3.573900 4.036312 1.797759 1.801052 0.000000 4.142134 3.664202 3.400437 2.679410 2.862841 4.138154 4.631140 2.980910 4.782496 3.720958 2.191435 3.640117 4.470338 1.096258 5.035161 3.440325 3.477983 2.161955 6.016763 3.913388 4.789554 3.431467 5.923064 2.085389 4.857285 4.577572 5.709583 4.349927 5.487165 5.482908 3.032354 4.427265 4.109826 5.429894 4.521157 4.658416 0.000000 2.255345 4.835300 6.079985 3.775275 2.737282 3.680085 5.078314 4.822945 6.299401 6.570227 3.890109 2.158945 7.222291 5.169493 1.093237 4.066663 3.423380 6.289268 2.191977 5.413631 3.916424 6.398359 3.451701 4.462356 3.790213 2.947071 5.355309 5.284066 7.201782 6.502825 6.475578 7.661056 3.227598 7.694294 8.043581 7.020823 5.508132 0.000000 2.458714 4.074531 5.853859 4.167702 2.693090 5.200811 6.606841 4.545837 7.298043 6.804907 2.163667 3.233068 6.669235 3.421293 3.594923 1.094528 4.151836 3.911566 4.703230 2.183645 5.146324 3.446960 5.384708 4.700005 5.360569 5.089920 7.346256 6.731058 8.307989 7.552621 6.596871 7.732815 2.796266 7.505830 7.206250 6.167764 4.339563 3.437221 0.000000 4.176209 5.157643 5.102031 3.119176 2.779536 3.951914 4.488026 4.398860 5.389447 5.017366 2.865377 2.184444 6.478481 2.830523 3.438630 3.887548 1.096687 3.836721 3.915317 4.668104 2.170880 4.654363 3.438833 2.503913 4.925518 3.721629 5.298229 3.868322 5.973940 6.224398 4.218317 5.951800 4.734087 7.233809 6.773583 6.714475 2.655862 4.330452 4.417702 0.000000 5.846744 5.268677 5.342188 5.037465 4.793297 6.560210 7.098246 5.014624 7.102287 5.828665 3.450417 5.498820 5.958172 2.176656 6.809096 3.913443 5.210531 1.096310 7.699567 3.435958 6.332501 2.178293 7.501636 4.560945 7.184135 6.946863 8.183413 6.778733 7.743950 7.749247 5.157062 6.258109 5.723468 7.038637 5.678013 5.937007 2.477615 7.263608 5.007790 4.339190 0.000000 4.713405 7.220910 8.105162 5.651839 4.742834 5.325053 6.338636 6.979902 7.801472 8.261196 5.725400 3.445023 9.397214 6.804794 2.176110 5.866384 3.915412 7.829029 1.096264 7.022059 3.437607 7.930338 2.179047 5.994797 5.679525 4.286116 6.381285 6.230867 8.486353 8.174158 7.970156 9.361223 5.710992 9.838765 10.156231 9.344629 7.059697 2.525877 5.313601 5.011464 8.718635 0.000000 4.831979 5.590544 7.184871 5.990079 4.718240 7.306693 8.548276 6.104209 9.019197 8.176129 3.449683 5.258440 7.771797 3.913631 5.846667 2.173678 5.696506 3.434778 6.740650 1.096172 6.617425 2.180340 7.097134 6.230696 7.565440 7.322860 9.428581 8.530380 9.971710 9.359883 7.827097 8.932896 4.896807 8.768830 8.005751 7.208900 5.009558 5.875695 2.515095 5.605169 4.345027 7.394086 0.000000 5.865817 7.412662 7.359043 5.202203 4.747294 5.480251 5.831535 6.659499 7.039430 7.041936 5.070102 3.448208 8.798295 5.231281 3.919521 5.741072 2.175368 6.023002 3.437651 6.465925 1.096179 6.599477 2.180893 4.681738 6.459623 4.820453 6.290412 5.037643 7.422104 7.909114 6.227677 7.974223 6.661156 9.440923 9.141935 9.081219 5.121647 5.012492 5.996965 2.493457 6.468393 4.346571 7.188610 0.000000 6.127653 6.074223 6.985309 6.322813 5.498484 7.842823 8.749705 6.290102 8.945119 7.792403 3.948123 6.138853 7.477930 3.445481 7.147529 3.444603 6.126744 2.181110 8.014415 2.184645 7.124510 1.095958 8.013158 6.185159 8.295155 8.059533 9.774546 8.555801 9.745851 9.444354 7.268960 8.336238 6.046259 8.573792 7.363647 7.112163 4.333738 7.428880 4.356026 5.583277 2.514082 8.877359 2.516882 7.400373 0.000000 6.080093 8.245870 8.619266 6.194517 5.484333 6.050205 6.651767 7.700455 8.108321 8.451001 6.176236 3.941328 10.047061 6.832539 3.447639 6.537978 3.444256 7.728479 2.183045 7.463051 2.182924 8.019502 1.096071 6.078037 6.779063 5.065107 6.790598 6.123501 8.575720 8.769653 7.868014 9.488163 7.048854 10.571767 10.610763 10.195777 6.914546 4.362254 6.359687 4.342998 8.403088 2.515222 7.963503 2.515372 8.872714 0.000000 0.3151328 0.2412671 0.1677817 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= 266 267 268 268 268 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 15361 LenP2D= 48698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.50D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 269 269 269 269 269 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -979.403127836840 -979.449147977644 -0.046020140803 -979.689465966709 -0.240317989066 -978.776007525342 0.913458441367 -979.732437288975 -0.956429763633 -979.823464731546 -0.091027442571 -979.825395233333 -0.001930501787 -979.825602723786 -0.000207490453 -979.825647073371 -0.000044349585 -979.825652163300 -0.000005089929 -979.825759095487 -0.000106932187 -979.825759865438 -0.000000769950 -979.825759606104 0.000000259334 -979.825760089894 -0.000000483791 -979.825760122512 -0.000000032618 -979.825760123259 -0.000000000747 -979.825760123454 -0.000000000195 -979.825760123429 0.000000000025 -979.825760123 18 9.756216081096e+02 -6.265896896416e+03 2.318379311003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27071460e+00 -8.37661365e-01 1.08694956e+00 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001188018 0.000821240 -0.030014706 -0.004866784 0.040865545 -0.054911368 0.005807639 -0.003647500 -0.005573138 -0.003229441 -0.000857738 0.010537217 0.004386332 0.002869659 0.000280055 -0.009394746 -0.009040058 -0.004936841 -0.001851251 -0.011081661 -0.004136318 0.012889666 -0.024047073 0.053229048 0.005541085 -0.007500582 0.002850066 0.000688095 0.005776558 0.007624995 0.002759002 -0.006982420 -0.000803443 0.006494484 0.003143001 -0.000353127 -0.005527264 0.009630662 -0.000947805 0.001968187 -0.001787367 0.003944838 0.001698679 0.000854783 -0.012268552 -0.005241254 -0.000261130 -0.007959615 0.002666528 0.000762522 0.003731913 0.003809970 0.001933133 0.008370860 -0.005653645 -0.003170325 -0.005129168 -0.004440798 0.004713479 -0.005049098 -0.000908422 -0.001092587 0.009710107 -0.000813077 0.009818340 0.004320902 -0.009197919 -0.005880041 0.002205141 0.001801167 -0.002337314 -0.007775070 0.001155802 0.000273825 0.001498313 0.002934106 0.002552935 0.002243485 0.000455703 0.000905584 -0.000366997 0.000049012 0.001733753 0.001369835 -0.000698202 0.000063528 0.001759969 0.000269103 0.002063356 0.000248407 0.002889310 -0.003207437 -0.001778045 -0.004229459 0.003526461 -0.004143950 -0.002421723 -0.004821549 0.010321659 0.002105412 -0.004482901 -0.000799497 0.001829707 -0.000879327 0.002330910 -0.001902242 -0.005638439 0.004098845 0.002822867 -0.002219236 0.003110949 0.001459541 0.000679109 0.002049564 0.000292055 -0.001146750 -0.000419184 0.002447301 0.002468980 0.003992501 0.002168357 0.001591185 0.004899552 -0.003030374 -0.002087824 -0.003620500 -0.002655529 0.003527485 -0.002625382 -0.001397339 -0.000699569 0.005209663 -0.000481807 0.005173446 0.002099239 -0.004635850 -0.002879743 0.001573768 0.054911368 0.009192167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -979.838365269123 -979.838376470344 -0.000011201220 -979.838376332438 0.000000137906 -979.838376556911 -0.000000224473 -979.838376562533 -0.000000005622 -979.838376566440 -0.000000003907 -979.838376566760 -0.000000000319 -979.838376566730 0.000000000030 -979.838376567 8 9.747588038072e+02 -6.228055773321e+03 2.299929884846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.739533 -18.730608 -14.042437 -10.003041 -9.962938 -9.950992 -9.929449 -9.919159 -9.910850 -9.906368 -9.905256 -9.903073 -9.899897 -9.899146 -9.898642 -9.898609 -9.897946 -9.897477 -9.897115 -9.897101 -9.895875 -9.890026 -9.889498 -0.953410 -0.908240 -0.862522 -0.773449 -0.763862 -0.744443 -0.715775 -0.686767 -0.667952 -0.664568 -0.663792 -0.661800 -0.628896 -0.597276 -0.575251 -0.543337 -0.534834 -0.530582 -0.520870 -0.504572 -0.488969 -0.465439 -0.458523 -0.454007 -0.438775 -0.424069 -0.417225 -0.405766 -0.400531 -0.397565 -0.392207 -0.386884 -0.383180 -0.378146 -0.372770 -0.367017 -0.365283 -0.362280 -0.360637 -0.348934 -0.340176 -0.327951 -0.325163 -0.317600 -0.310243 -0.308234 -0.298891 -0.295098 -0.292925 -0.289857 -0.287507 -0.283661 -0.260240 -0.227838 -0.218146 -0.216191 -0.211505 -0.208579 -0.205853 -0.197088 -0.039502 -0.034570 -0.031585 -0.021350 -0.020670 0.052180 0.069134 0.076817 0.084127 0.090242 0.096205 0.099387 0.104600 0.105603 0.111318 0.115306 0.116574 0.132864 0.134945 0.138892 0.142606 0.144147 0.146166 0.150385 0.152370 0.155534 0.163549 0.171670 0.172659 0.179518 0.182637 0.184842 0.186679 0.190425 0.202295 0.206136 0.211775 0.217094 0.221462 0.226483 0.230677 0.234014 0.240815 0.246592 0.256590 0.264464 0.265589 0.270274 0.273109 0.278794 0.285228 0.288748 0.293427 0.296669 0.300291 0.304298 0.313366 0.320242 0.321249 0.341618 0.345379 0.350406 0.352407 0.354973 0.363566 0.365024 0.366986 0.374259 0.379457 0.382184 0.388155 0.391733 0.398599 0.400327 0.410809 0.416971 0.424684 0.424910 0.429445 0.433560 0.435772 0.438741 0.443232 0.455156 0.458189 0.471560 0.482122 0.483162 0.492929 0.494313 0.496348 0.504478 0.506964 0.523295 0.548709 0.548980 0.569165 0.576148 0.578091 0.594345 0.606664 0.612227 0.614374 0.630213 0.634943 0.643233 0.654870 0.663221 0.668245 0.682779 0.694287 0.723864 0.725841 0.742801 0.753613 0.767913 0.777188 0.802625 0.830941 0.848886 0.869797 0.889017 0.891274 0.902925 0.910371 0.920362 0.925097 0.936630 0.940413 0.954479 0.964652 0.974301 0.979727 0.989952 1.001392 1.009854 1.031178 1.050295 1.056233 1.062207 1.071752 1.078791 1.091551 1.097643 1.119611 1.123588 1.135892 1.141943 1.148226 1.159722 1.172519 1.190149 1.209919 1.224659 1.259668 1.282634 1.286288 1.315001 1.328718 1.345369 1.363684 1.409047 1.437184 1.459264 1.505674 1.525825 1.541580 1.547309 1.737684 1.872757 22.313751 22.402249 22.457264 22.511926 22.550011 22.565573 22.567900 22.570437 22.591759 22.599858 22.640126 22.657064 22.680368 22.695521 22.698703 22.699926 22.717271 22.759294 22.785907 22.808622 31.522921 41.577386 41.625882 29.117378 29.116713 22.045996 15.956747 15.958768 15.958458 15.957113 15.955460 15.958031 15.953533 15.953983 15.958192 15.955626 15.955340 15.954489 15.956091 15.954221 15.955924 15.956739 15.956124 15.955800 15.954264 15.954197 2.363902 2.439172 2.106023 1.533805 1.492563 1.400916 1.555722 1.594039 1.544493 1.586999 1.609500 1.580309 1.583846 1.551343 1.571911 1.406181 1.469853 1.473817 1.343559 1.472371 1.391764 1.202246 1.130962 1.142048 1.244201 1.444761 1.217465 1.215897 1.217894 1.345519 1.221908 1.362260 1.386705 1.290116 1.247216 1.286580 1.443059 1.407140 1.290224 1.321834 1.586755 1.334369 1.361907 1.093288 1.083895 1.326648 1.483750 1.235824 1.325883 1.387368 1.407879 1.525424 1.963966 1.359358 1.152910 1.202097 1.894972 2.344071 1.451989 1.967736 1.560109 1.592879 1.479623 1.677008 1.495764 1.159471 1.442928 1.281761 1.368097 1.478832 1.274127 1.483205 1.361625 1.339368 1.308284 1.470511 1.322587 1.213531 1.135442 1.145950 1.247699 1.384737 1.171739 1.211241 1.265287 1.314507 1.272605 1.314205 1.460062 1.442135 1.320553 1.393481 1.344090 1.490673 1.798017 1.619189 1.456493 1.635740 1.245810 1.422802 1.215623 1.418307 1.396402 1.297913 1.359459 1.421784 1.320666 1.387443 1.284537 1.385553 1.463515 1.422498 1.648348 1.517006 1.642837 1.531035 1.681654 1.925758 1.487113 2.027243 1.543386 1.576178 1.720783 1.577683 1.852953 1.793724 1.872767 1.968124 1.761651 1.857421 2.064107 2.148890 2.023294 1.756512 1.694700 2.090723 1.944982 1.825332 1.730733 2.099679 2.189417 1.892986 2.052652 2.127830 2.247180 2.117397 2.144343 1.915065 2.014790 2.142371 2.126430 2.107654 2.275030 2.057658 2.252843 1.791891 1.919381 1.885448 1.865960 2.165837 1.860551 2.355762 2.377816 2.886525 2.702949 2.469010 2.303851 1.955230 2.008354 2.322511 2.307248 2.394135 2.898939 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13231 0.85943 0.93678 0.94152 1.17534 1.28901 0.98325 0.38626 0.48219 0.29533 1.13247 0.85925 0.96196 0.88379 1.28955 1.06236 1.03722 0.46733 0.33455 0.29676 1.15921 0.83103 0.82144 0.70494 0.96158 1.05329 1.05816 0.05263 0.26162 0.22541 1.17430 0.81388 0.71971 0.63543 0.84587 0.87230 0.91249 0.04686 0.03938 0.14628 1.17445 0.81360 0.72381 0.70148 0.88527 0.88929 0.73544 0.06334 0.05476 0.00851 1.17427 0.81411 0.71933 0.66680 0.93218 0.83406 0.89513 0.19102 0.07143 0.14438 1.17431 0.81422 0.72302 0.63137 0.85580 0.89861 0.89769 0.06894 0.17870 0.17682 1.17456 0.81394 0.78723 0.26625 0.88062 0.79305 0.79666 0.05452 0.11054 0.07093 1.17431 0.81425 0.72602 0.61250 0.88258 0.85936 0.91317 0.12184 0.07558 0.18025 1.17434 0.81420 0.73395 0.64107 0.95699 0.82421 0.84764 0.19816 0.07148 0.13673 1.17441 0.81380 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0.295386 0.273921 0.233988 0.219924 0.223245 0.222033 0.221342 0.225022 0.224699 0.00000 1.41176189e+00 -9.81729670e-01 1.37472200e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5883 -2.4953 3.4942 5.5957 -119.9942 -130.5666 -135.0827 -4.5334 6.1548 1.9272 8.5536 -2.0187 -6.5349 -4.5334 6.1548 1.9272 44.9022 52.1310 15.3957 -22.6259 -27.7995 5.0326 -13.4295 5.6259 5.6120 9.0024 -4428.4422 -3435.2866 -1039.9488 179.8206 76.3247 -41.5224 -31.5029 49.5981 -80.6826 -1310.6055 -946.0324 -738.3184 -53.2282 45.0028 41.7609 0 -979.8383766 8.657E-9 2.959E-5 6.3594193,-1.5008892,-4.8585301,-3.3704439,4.5759433,1.4328099 C01 [X(C20H23N1O2)] 1.4117619 -0.9817297 1.374722 @ -0.000044158 -0.000042294 -0.000022606 0.000010474 0.000035906 -0.000042000 -0.000075740 0.000055793 -0.000061685 0.000012670 0.000035571 -0.000081070 -0.000043000 -0.000017936 0.000044251 -0.000007532 0.000027275 -0.000082332 -0.000042657 -0.000013407 0.000027911 0.000060457 -0.000103441 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-0.000003350 -0.000000690 -0.000006860 0.000006082 -0.000001538 0.000002612 0.000000022 -0.000010806 0.000007542 -0.000003729 0.000009358 0.000009485 0.000003924 0.000007142 -0.000008208 -0.000010905 -0.000002104 -0.000005380 -0.000006165 -0.000011692 0.000010208 0.000010763 0.000009149 0.000007039 -0.000015173 0.000005553 0.000008730 -0.000001572 -0.000013598 0.000002789 -0.000022696 -0.000002235 0.000018797 0.000013559 -0.000000005 286.2194999999998 AuxInfo=1/0/N:13,22,23,18,20,19,21,7,9,14,16,15,17,6,10,11,12,4,8,5,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s2s3s4;s7;s3s9;s5;s5;s3;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s4;s6;s6;s7;s7;s9;s9;s10;s10;s1;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000224701 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:13,22,23,18,20,19,21,7,9,14,16,15,17,6,10,11,12,4,8,5,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s2s3s4;s7;s3s9;s5;s5;s3;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s4;s6;s6;s7;s7;s9;s9;s10;s10;s1;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8074.inp" -scrdir="/scratch/" chk=000224701-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 000224701 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000316 0.000088 0.072987 0.019685 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.517435e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1973.5287624485 276 644 276 83 83 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:13,22,23,18,20,19,21,7,9,14,16,15,17,6,10,11,12,4,8,5,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s2s3s4;s7;s3s9;s5;s5;s3;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s4;s6;s6;s7;s7;s9;s9;s10;s10;s1;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.663965 0.000000 4.315586 2.321323 0.000000 2.472761 2.465878 2.496924 0.000000 1.467944 2.829002 3.806241 1.575598 0.000000 3.034548 3.371835 3.151146 1.560706 2.623303 0.000000 4.554907 4.396769 3.288953 2.586083 3.937017 1.547186 0.000000 2.948006 1.284422 1.380457 1.539822 2.556549 2.518543 3.296272 0.000000 5.307257 4.301591 2.538872 3.164974 4.721688 2.622529 1.548733 3.177354 0.000000 5.186296 3.687867 1.485559 2.902529 4.425968 3.168170 2.607713 2.517939 1.550190 0.000000 2.469414 3.126443 4.187681 2.597424 1.552475 3.998068 5.124302 3.067759 5.649327 4.948276 0.000000 2.422362 4.337861 5.028285 2.555321 1.543067 3.037214 4.194715 3.915487 5.342057 5.306954 2.520514 0.000000 5.265088 2.773406 1.476495 3.866376 5.002283 4.457842 4.564646 2.465914 3.533340 2.527494 5.194350 6.352674 0.000000 3.749697 3.599121 3.997919 3.008854 2.619261 4.537399 5.317832 3.274398 5.589829 4.592574 1.417005 3.457212 4.950963 0.000000 2.699727 5.115186 6.052212 3.588838 2.567759 3.594697 4.833655 4.872932 6.137696 6.360950 3.648101 1.415394 7.323299 4.772245 0.000000 2.827173 3.858864 5.376579 3.867078 2.544845 5.139329 6.405082 4.183682 6.969945 6.286436 1.418481 3.246659 6.199539 2.435996 3.999101 0.000000 3.760398 5.269389 5.494867 3.187686 2.572987 3.728260 4.466427 4.617547 5.602037 5.480454 3.053690 1.418122 6.896636 3.482622 2.441637 3.892331 0.000000 4.877918 4.595493 5.062206 4.406883 3.911247 5.946447 6.690218 4.469426 6.850363 5.702652 2.462034 4.653791 5.771731 1.414323 5.898642 2.817166 4.552075 0.000000 4.110908 6.501280 7.258089 4.771355 3.870810 4.606116 5.603983 6.162918 7.035783 7.379337 4.812368 2.455464 8.592815 5.803280 1.414057 5.097307 2.819176 6.847448 0.000000 4.206854 4.802356 6.210251 5.030565 3.858630 6.415288 7.581550 5.173115 8.016065 7.138667 2.460692 4.494691 6.875323 2.817479 5.286824 1.410234 4.868139 2.439574 6.253975 0.000000 4.873681 6.621255 6.795719 4.473807 3.874097 4.705320 5.282867 5.959680 6.566288 6.629299 4.381233 2.458183 8.227882 4.800767 2.823389 5.018592 1.411891 5.731551 2.442295 5.909953 0.000000 5.069042 5.123810 6.082988 5.256398 4.402711 6.763764 7.711703 5.298836 7.971424 6.895262 2.852168 5.084842 6.691615 2.451008 6.120988 2.450377 5.154506 1.411885 7.049127 1.415213 6.233340 0.000000 5.019979 7.155210 7.585248 5.137437 4.388264 5.085495 5.805338 6.629216 7.229336 7.500664 5.117663 2.845260 8.998174 5.823331 2.453331 5.538930 2.450502 6.784727 1.413548 6.536140 1.415000 7.107238 0.000000 3.411204 3.278924 2.677556 1.106625 2.180819 2.161440 2.601797 2.179002 3.111332 2.643955 2.799523 2.785863 4.124070 2.741273 4.023992 4.199365 2.887903 4.108125 5.012336 5.194707 4.151747 5.165859 5.069889 0.000000 2.968914 3.122878 3.259423 2.197191 3.077515 1.106460 2.198592 2.591977 2.919184 3.561490 4.461066 3.704448 4.309733 5.144046 4.014449 5.442990 4.634324 6.514636 5.114044 6.751106 5.608437 7.218921 5.819148 3.054648 0.000000 3.024924 4.140955 4.204393 2.178554 2.653054 1.104111 2.168580 3.427375 3.546733 4.171337 4.147443 2.500370 5.531994 4.857873 2.756993 5.161592 3.219076 6.259203 3.610016 6.494342 3.968526 6.969360 4.139047 2.666335 1.769616 0.000000 5.161702 5.219842 4.234072 3.530958 4.733195 2.174591 1.107547 4.233306 2.171181 3.539778 6.048669 4.806460 5.385483 6.356563 5.176754 7.261836 5.119731 7.745172 5.791321 8.501785 5.732149 8.720738 6.047915 3.650213 2.522400 2.466248 0.000000 4.952180 4.985543 3.778422 2.824335 4.049083 2.170127 1.110510 3.796445 2.174897 2.884329 5.095923 4.041437 5.149728 5.124251 4.810937 6.428737 3.954416 6.453292 5.405079 7.529167 4.651121 7.547300 5.336668 2.421748 3.097849 2.472986 1.774723 0.000000 6.359828 5.377374 3.443409 4.143895 5.689048 3.548769 2.171261 4.229297 1.108352 2.166823 6.577799 6.163464 4.286843 6.392138 6.957001 7.937216 6.242102 7.604903 7.722910 8.942684 7.077564 8.803743 7.779330 3.898582 3.910732 4.333025 2.477839 2.462034 0.000000 5.406602 4.204254 2.676971 3.616299 5.109837 2.931422 2.194298 3.312533 1.108228 2.171886 6.100841 5.867733 3.321257 6.181615 6.522667 7.325305 6.342143 7.434798 7.501318 8.409639 7.337623 8.464778 7.871362 3.852335 2.795840 3.901986 2.495765 3.096650 1.779192 0.000000 5.239409 4.081406 2.140002 2.807309 4.209203 3.319642 2.767660 2.839533 2.192638 1.108047 4.578674 4.912095 3.322155 4.031827 6.093938 5.974770 4.825361 5.111515 7.011366 6.751255 5.936244 6.392796 6.947797 2.141616 3.997979 4.152354 3.793397 2.611047 2.605824 3.088899 0.000000 6.194334 4.406727 2.086185 3.974123 5.463982 4.235220 3.528015 3.376055 2.183986 1.104068 5.846334 6.386449 2.502237 5.333997 7.462340 7.156716 6.499612 6.288303 8.475193 7.895329 7.634928 7.521627 8.555717 3.672840 4.533351 5.247921 4.330811 3.769787 2.384984 2.591202 1.774646 0.000000 1.009987 1.796931 3.778283 2.533512 1.967519 3.233106 4.670333 2.430188 5.135709 4.869330 2.636989 3.268344 4.517209 3.743447 3.696564 3.014153 4.503105 4.803995 5.110020 4.258389 5.720153 5.022050 5.976653 3.534652 2.978317 3.537655 5.339737 5.191180 6.230532 5.109240 5.069276 5.786733 0.000000 5.857195 3.480873 2.137625 4.464519 5.713216 4.704278 4.615821 3.168245 3.407153 2.792509 6.110371 6.992798 1.106967 5.959507 7.853808 7.127993 7.579064 6.848630 9.094610 7.888674 8.853210 7.769308 9.547208 4.776044 4.404365 5.802018 5.259165 5.334534 4.043176 2.908470 3.792212 2.583388 5.121570 0.000000 6.067352 3.580252 2.129657 4.527448 5.634818 5.274511 5.239444 3.221587 4.107540 2.841458 5.588677 6.961495 1.105498 5.072158 8.050905 6.598519 7.340048 5.691578 9.289270 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5.210532 1.096310 7.699567 3.435958 6.332501 2.178294 7.501637 4.560946 7.184136 6.946863 8.183414 6.778733 7.743950 7.749248 5.157062 6.258110 5.723468 7.038636 5.678013 5.937006 2.477616 7.263609 5.007790 4.339190 0.000000 4.713405 7.220910 8.105162 5.651839 4.742833 5.325052 6.338635 6.979902 7.801472 8.261196 5.725400 3.445023 9.397214 6.804795 2.176110 5.866384 3.915411 7.829030 1.096265 7.022059 3.437608 7.930338 2.179048 5.994797 5.679525 4.286116 6.381285 6.230866 8.486353 8.174158 7.970156 9.361223 5.710992 9.838764 10.156231 9.344628 7.059697 2.525877 5.313601 5.011464 8.718636 0.000000 4.831979 5.590544 7.184871 5.990078 4.718240 7.306692 8.548276 6.104208 9.019197 8.176129 3.449683 5.258440 7.771797 3.913631 5.846667 2.173679 5.696506 3.434778 6.740649 1.096172 6.617425 2.180339 7.097135 6.230696 7.565440 7.322860 9.428581 8.530380 9.971710 9.359884 7.827096 8.932896 4.896807 8.768829 8.005751 7.208899 5.009558 5.875695 2.515095 5.605169 4.345026 7.394087 0.000000 5.865818 7.412661 7.359043 5.202203 4.747294 5.480251 5.831535 6.659499 7.039429 7.041935 5.070102 3.448208 8.798295 5.231281 3.919521 5.741071 2.175368 6.023002 3.437651 6.465925 1.096179 6.599477 2.180893 4.681738 6.459623 4.820453 6.290412 5.037643 7.422104 7.909114 6.227676 7.974222 6.661156 9.440922 9.141935 9.081218 5.121646 5.012492 5.996965 2.493457 6.468393 4.346571 7.188610 0.000000 6.127653 6.074223 6.985309 6.322813 5.498484 7.842823 8.749705 6.290102 8.945120 7.792402 3.948123 6.138853 7.477931 3.445481 7.147529 3.444603 6.126744 2.181110 8.014414 2.184645 7.124510 1.095958 8.013157 6.185160 8.295155 8.059533 9.774546 8.555801 9.745851 9.444354 7.268959 8.336239 6.046259 8.573792 7.363647 7.112163 4.333739 7.428880 4.356026 5.583276 2.514082 8.877359 2.516881 7.400373 0.000000 6.080093 8.245869 8.619266 6.194516 5.484332 6.050205 6.651766 7.700454 8.108320 8.451000 6.176236 3.941328 10.047061 6.832539 3.447638 6.537977 3.444255 7.728479 2.183045 7.463051 2.182925 8.019502 1.096070 6.078036 6.779063 5.065107 6.790598 6.123501 8.575720 8.769653 7.868014 9.488162 7.048854 10.571767 10.610763 10.195776 6.914546 4.362254 6.359687 4.342998 8.403089 2.515222 7.963503 2.515372 8.872714 0.000000 C20H23NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:13,22,23,18,20,19,21,7,9,14,16,15,17,6,10,11,12,4,8,5,3,2,1/E:(2,3)(4,5,6,7)(10,11,12,13)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3,19.3,22.1/rA:46OO1NCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s2s3s4;s7;s3s9;s5;s5;s3;s11;s12;s11;s12;s14;s15;s16;s17;s18s20;s19s21;s4;s6;s6;s7;s7;s9;s9;s10;s10;s1;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3151328 0.2412672 0.1677817 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= 17020 NPrTT= 86457 LenC2= 15361 LenP2D= 48698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.50D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 268 269 269 269 269 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -979.429283090627 -979.423037273529 0.006245817097 -979.678717331565 -0.255680058036 -979.629984905294 0.048732426270 -979.816109777570 -0.186124872276 -979.836456584874 -0.020346807304 -979.837942340135 -0.001485755261 -979.838293402222 -0.000351062087 -979.838318978669 -0.000025576448 -979.838320792446 -0.000001813777 -979.838363746096 -0.000042953649 -979.838364364761 -0.000000618666 -979.838364084823 0.000000279938 -979.838364577021 -0.000000492197 -979.838364596905 -0.000000019884 -979.838364597933 -0.000000001028 -979.838364598003 -0.000000000071 -979.838364598034 -0.000000000030 -979.838364598027 0.000000000007 -979.838364598 19 9.747587623051e+02 -6.228056257702e+03 2.299930368350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272957. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 3.55D+02 5.88D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 8.66D+01 1.45D+00. 138 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 4.45D-01 6.13D-02. 138 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.48D-04 6.89D-04. 84 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 2.65D-08 1.21D-05. 4 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.80D-12 7.72D-08. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.63D-15 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 643 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.352 -13.047 233.413 15.423 -5.169 192.404 361.197 -26.265 386.403 52.819 -11.810 432.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6080.600S Sat Dec 2 02:10:03 2017 -18.73952 -18.73063 -14.04242 -10.00302 -9.96293 -9.95098 -9.92945 -9.91915 -9.91084 -9.90637 -9.90526 -9.90308 -9.89989 -9.89915 -9.89865 -9.89860 -9.89795 -9.89747 -9.89712 -9.89711 -9.89588 -9.89002 -9.88950 -0.95340 -0.90825 -0.86251 -0.77345 -0.76387 -0.74444 -0.71577 -0.68676 -0.66795 -0.66456 -0.66379 -0.66180 -0.62889 -0.59727 -0.57525 -0.54333 -0.53484 -0.53058 -0.52087 -0.50457 -0.48896 -0.46544 -0.45853 -0.45401 -0.43877 -0.42407 -0.41722 -0.40576 -0.40053 -0.39756 -0.39221 -0.38689 -0.38318 -0.37814 -0.37277 -0.36701 -0.36528 -0.36228 -0.36064 -0.34893 -0.34017 -0.32795 -0.32516 -0.31760 -0.31024 -0.30823 -0.29889 -0.29510 -0.29292 -0.28985 -0.28750 -0.28366 -0.26024 -0.22784 -0.21814 -0.21619 -0.21150 -0.20857 -0.20585 -0.19710 -0.03950 -0.03456 -0.03158 -0.02135 -0.02067 0.05220 0.06914 0.07684 0.08414 0.09024 0.09622 0.09939 0.10460 0.10561 0.11132 0.11531 0.11658 0.13288 0.13496 0.13890 0.14261 0.14415 0.14617 0.15039 0.15237 0.15555 0.16357 0.17170 0.17269 0.17953 0.18269 0.18484 0.18669 0.19043 0.20232 0.20616 0.21178 0.21710 0.22151 0.22651 0.23072 0.23402 0.24084 0.24666 0.25659 0.26449 0.26559 0.27028 0.27312 0.27881 0.28524 0.28876 0.29346 0.29666 0.30033 0.30431 0.31337 0.32025 0.32125 0.34163 0.34538 0.35040 0.35242 0.35498 0.36357 0.36502 0.36700 0.37426 0.37946 0.38220 0.38815 0.39176 0.39862 0.40035 0.41081 0.41696 0.42468 0.42489 0.42946 0.43355 0.43579 0.43873 0.44325 0.45519 0.45819 0.47157 0.48213 0.48317 0.49303 0.49431 0.49634 0.50453 0.50698 0.52328 0.54870 0.54897 0.56917 0.57616 0.57807 0.59438 0.60669 0.61222 0.61435 0.63022 0.63494 0.64325 0.65486 0.66321 0.66822 0.68277 0.69429 0.72387 0.72584 0.74278 0.75361 0.76792 0.77716 0.80263 0.83094 0.84891 0.86981 0.88902 0.89129 0.90292 0.91037 0.92037 0.92510 0.93662 0.94042 0.95451 0.96472 0.97431 0.97975 0.98993 1.00141 1.00986 1.03119 1.05031 1.05624 1.06221 1.07175 1.07881 1.09155 1.09764 1.11962 1.12360 1.13590 1.14195 1.14823 1.15973 1.17253 1.19015 1.20991 1.22466 1.25967 1.28266 1.28633 1.31501 1.32872 1.34538 1.36371 1.40906 1.43720 1.45928 1.50571 1.52583 1.54165 1.54732 1.73770 1.87275 22.31375 22.40225 22.45728 22.51194 22.55002 22.56557 22.56790 22.57044 22.59176 22.59986 22.64014 22.65707 22.68037 22.69552 22.69870 22.69993 22.71727 22.75930 22.78591 22.80862 31.52294 41.57740 41.62587 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.481414 -0.325423 -0.129554 -0.206449 -0.049899 -0.443000 -0.419592 0.252205 -0.359726 -0.398714 0.444284 0.374918 -0.646444 -0.413385 -0.409278 -0.387869 -0.381556 -0.257979 -0.224843 -0.224796 -0.249907 -0.246507 -0.244862 0.205032 0.225799 0.256194 0.215560 0.197910 0.202946 0.213142 0.216259 0.221920 0.375843 0.224957 0.229885 0.289040 0.215967 0.295272 0.273838 0.233938 0.219901 0.223257 0.222059 0.221342 0.225025 0.224705 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 O O N C C C C C C C C C C C C C C C C C C C C -0.105571 -0.325423 -0.129554 -0.001417 -0.049899 0.038993 -0.006123 0.252205 0.056362 0.039466 0.444284 0.374918 0.097438 -0.197418 -0.114005 -0.114031 -0.147618 -0.038078 -0.001586 -0.002738 -0.028565 -0.021482 -0.020157 0.00000 -1.47752892e+00 -7.29981606e-01 -1.45943088e+00 2.28351915e+02 -1.30474522e+01 2.33413043e+02 1.54232916e+01 -5.16949446e+00 1.92403973e+02 -6.0016 -4.4731 -0.0005 0.0006 0.0006 11.9140 36.1019 43.2301 47.7251 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0954 43.1798 47.6613 55.9429 60.7247 78.2607 107.5988 122.6597 158.0473 162.0145 202.7318 221.4469 227.0986 250.9163 253.8267 271.7034 294.4272 316.7938 349.3244 366.0147 392.1496 401.7037 403.4528 404.1458 421.9995 459.1475 488.9517 501.2670 540.4297 586.8959 616.5530 617.3005 632.0773 648.0815 693.2360 701.5143 706.5848 717.1580 756.7869 760.6930 777.8869 804.5419 813.9283 838.1250 848.6574 857.5574 860.3392 893.0325 909.6678 925.3935 934.2027 959.0501 968.3858 973.0355 980.5149 989.5033 990.4773 995.0415 999.6977 1004.1982 1027.4183 1029.8442 1034.1489 1049.1816 1078.8271 1084.8635 1095.7141 1101.0370 1120.6569 1126.8079 1147.5847 1167.7445 1170.1166 1172.4535 1182.7875 1190.6227 1192.7502 1202.8815 1220.9780 1249.6944 1263.4619 1288.2058 1296.1891 1311.9739 1317.9565 1329.6836 1339.0968 1350.0888 1359.9782 1373.9663 1379.6625 1390.4517 1406.6348 1424.1038 1432.3474 1435.9496 1451.5268 1462.0213 1470.1887 1476.4297 1478.2347 1479.6298 1486.3103 1490.1758 1573.4042 1589.3593 1591.0744 1608.2786 1612.0222 2961.6002 2972.8858 2976.1510 2983.7294 2997.1605 3006.2526 3027.4960 3039.5042 3053.0496 3061.0416 3062.9529 3113.8970 3116.0858 3121.8685 3125.0058 3125.4389 3137.0643 3138.2698 3152.8861 3156.0980 3165.4782 3175.8330 3235.7379 3.8236 4.0047 3.7734 4.5633 4.5591 4.7007 3.0578 4.2982 1.2715 2.2946 3.7563 3.9524 4.7538 4.2217 3.2495 3.3402 4.0269 3.1583 4.5708 4.5441 4.0530 3.0096 3.3459 3.0699 2.4326 4.4099 1.9186 3.1983 4.0432 4.1127 6.3911 6.4145 5.3430 4.7141 4.4546 1.7514 1.9196 2.5689 1.8564 1.2821 2.0129 2.3795 2.8715 1.9051 1.2690 1.2566 2.3733 2.4725 2.0732 1.7095 1.8099 2.5430 2.6596 1.4112 1.4154 6.1425 5.4533 1.3274 1.9685 1.4648 2.1949 2.1779 2.0811 2.8611 1.5986 2.1304 2.1429 1.9435 1.3499 2.0186 1.3810 1.3894 1.0940 1.5176 1.4738 1.2011 1.7585 1.7145 1.7714 1.7208 1.2805 1.2291 1.5049 1.3546 1.3410 1.3441 1.3388 1.4353 1.4232 3.1449 6.3863 2.1132 1.5486 1.6134 2.1806 2.2274 1.0880 1.0867 1.0905 1.0882 2.1429 2.1600 1.2902 1.0474 4.6240 6.0720 6.2460 6.0913 6.0876 1.0635 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