Gaussian 09 GINC-KIMIK2063 CBGUSER 000174174 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:12,21,19,20,17,18,7,8,9,10,16,15,5,6,11,14,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,17.3,20.1/rA:44OO1ONCCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s14;s3s14;s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s16;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5171.inp" -scrdir="/scratch/" chk=000174174.chk nprocshared=4 mem=3800MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000174174 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 16 16 16 14 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 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 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 0 2 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 (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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 11 13 13 16 41 5 6 12 7 9 22 8 10 23 8 24 25 26 27 11 28 29 11 30 31 32 33 34 35 14 15 16 36 17 18 37 38 19 39 20 40 21 42 21 43 44 1.4225 1.3708 1.2244 1.4243 0.9719 1.4752 1.4752 1.4608 1.5326 1.5414 1.0959 1.5329 1.5415 1.0957 1.5307 1.0949 1.0965 1.0964 1.0949 1.536 1.0939 1.0985 1.5352 1.0988 1.0973 1.098 1.0957 1.0955 1.0948 1.5261 1.5204 1.5354 1.0996 1.3807 1.3807 1.0933 1.095 1.3949 1.0859 1.3949 1.083 1.3949 1.0861 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 11 16 5 5 6 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 24 6 6 6 7 7 26 5 5 5 11 11 28 6 6 6 11 11 30 1 1 1 9 9 10 4 4 4 33 33 34 1 1 2 13 13 13 15 15 16 14 14 17 3 3 3 14 14 37 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 41 6 12 12 7 9 22 9 22 22 8 10 23 10 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 9 10 32 10 32 32 33 34 35 34 35 35 2 14 14 15 16 36 16 36 36 17 18 18 14 37 38 37 38 38 19 39 39 20 40 40 21 42 42 21 43 43 20 44 44 115.9285 107.9509 102.7234 112.7886 112.7815 104.4829 106.3048 112.8186 111.8946 112.1234 109.048 104.4738 106.3077 112.8778 111.894 112.1359 108.9868 104.6245 112.7968 110.6512 111.8619 109.434 107.4704 104.6186 110.6362 112.7892 109.4293 111.893 107.4721 112.5009 106.8445 109.5787 111.6502 109.9626 106.0575 112.513 109.6323 110.2109 109.6067 109.1373 105.4997 110.224 109.2799 107.8825 111.703 109.5566 108.094 109.9959 110.0046 113.96 106.6281 107.9818 107.9838 125.0112 109.839 125.1494 111.0339 110.3431 107.0194 112.3408 108.1165 107.7611 118.9663 118.9654 122.0683 109.553 105.6825 108.1683 113.5953 111.129 108.447 118.9685 121.532 119.4994 118.9647 123.6267 117.3843 119.9969 120.0066 119.9965 120.0005 120.042 119.9563 120.0012 120.0016 119.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D131 D132 D133 D134 13 13 13 11 11 41 41 41 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 4 4 4 9 9 9 22 22 22 4 4 4 7 7 7 22 22 22 4 4 4 10 10 10 23 23 23 4 4 4 8 8 8 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 1 1 1 2 2 2 13 13 16 16 36 36 13 13 13 15 15 15 36 36 36 14 14 18 18 14 14 17 17 15 15 39 39 15 15 40 40 17 17 42 42 18 18 43 43 1 1 1 1 1 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 13 13 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 10 32 2 14 14 37 38 7 9 22 7 9 22 8 10 23 8 10 23 33 34 35 33 34 35 8 24 25 8 24 25 8 24 25 11 28 29 11 28 29 11 28 29 7 26 27 7 26 27 7 26 27 11 30 31 11 30 31 11 30 31 6 26 27 6 26 27 6 26 27 1 10 32 1 10 32 1 10 32 1 9 32 1 9 32 1 9 32 15 16 36 15 16 36 17 18 17 18 17 18 3 37 38 3 37 38 3 37 38 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 20 44 20 44 19 44 19 44 -58.6778 178.2034 60.9067 0.0096 -179.762 -70.5664 52.179 168.1581 42.223 -76.2558 164.2735 -79.4746 162.0466 42.5758 -42.2193 76.2558 -164.3127 79.4832 -162.0417 -42.6103 -63.5129 179.3227 57.9004 -179.3332 63.5023 -57.92 -25.6988 -147.5099 92.0645 88.903 -32.908 -153.3337 -148.2045 89.9844 -30.4412 58.9582 -178.1772 -63.6944 -54.519 68.3457 -177.1715 -179.14 -56.2754 58.2075 25.6985 -92.0485 147.5394 -88.9013 153.3517 32.9396 148.2776 30.5306 -89.8815 -58.9686 63.2747 178.9753 54.4991 176.7424 -67.557 179.0913 -58.6654 57.0351 -0.0008 118.5684 -122.4281 122.422 -119.0088 -0.0053 -118.593 -0.0238 118.9797 -162.2943 -40.6024 79.1415 77.5809 -160.7272 -40.9833 -39.858 81.834 -158.4222 162.84 40.6047 -79.9968 40.5822 -81.653 157.7455 -74.498 163.2667 42.6652 146.8054 -87.9606 29.0229 -32.9659 92.2681 -150.7484 -90.0236 90.0039 145.871 -34.1015 27.0901 -152.8823 55.4576 -62.4565 174.9292 179.9456 62.0314 -60.5829 -61.065 -178.9792 58.4065 -179.9756 0.1884 -0.004 -179.8401 179.9835 -1.8577 0.0119 178.1708 -0.0061 -179.9331 179.8334 -0.0936 -0.0098 179.5828 -178.2833 1.3093 0.008 -179.8858 179.935 0.0412 0.0 179.8938 -179.5929 0.3009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12796 LenP2D= 40492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.56D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00352 0.00429 0.00469 0.00608 0.00870 0.00975 0.01115 0.01454 0.01742 0.01798 0.02156 0.02156 0.02158 0.02159 0.02195 0.02235 0.02264 0.02281 0.02304 0.02343 0.02514 0.03030 0.03597 0.04074 0.04133 0.04412 0.04472 0.04613 0.04686 0.04957 0.05089 0.05234 0.05314 0.05366 0.05584 0.05841 0.05865 0.05911 0.06012 0.06535 0.06734 0.06927 0.06932 0.06938 0.07213 0.07634 0.07739 0.07760 0.08204 0.08421 0.08787 0.09358 0.09889 0.11549 0.11662 0.14493 0.15019 0.15522 0.15753 0.15950 0.15993 0.15997 0.16003 0.16011 0.16061 0.16111 0.17530 0.17798 0.18240 0.18647 0.20209 0.21057 0.21995 0.22448 0.22961 0.23302 0.25479 0.25851 0.25901 0.26256 0.26728 0.26919 0.28003 0.28275 0.28733 0.29920 0.30595 0.31759 0.32378 0.32756 0.33778 0.33815 0.33875 0.33943 0.33971 0.34049 0.34088 0.34134 0.34161 0.34178 0.34198 0.34219 0.34257 0.34268 0.34332 0.34505 0.34600 0.35231 0.35269 0.35273 0.35286 0.35852 0.36721 0.37299 0.41556 0.42594 0.43242 0.44310 0.46493 0.47116 0.47434 0.49460 0.51798 0.53933 0.90639 RFO step: Lambda=-7.07179979D-08. 1 2 0.00154661 0.00000087 0.00000045 0.00000004 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 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 A86 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 D131 D132 D133 D134 2.84811 2.66853 2.35890 2.74835 1.88262 2.83340 2.83332 2.80033 2.97534 2.93244 2.08544 2.97604 2.93226 2.08538 2.96301 2.08725 2.08675 2.08657 2.08764 2.91520 2.08845 2.08867 2.90550 2.08764 2.08957 2.08853 2.08701 2.08702 2.10981 2.89631 2.87645 2.97746 2.09362 2.67878 2.68150 2.10164 2.08256 2.67030 2.07374 2.66818 2.06856 2.67097 2.07077 2.67271 2.07092 2.07073 2.04841 1.87510 1.76845 1.98739 1.98754 1.83438 1.87264 1.92150 1.95519 1.96527 1.91128 1.83508 1.87388 1.92027 1.95714 1.96422 1.90981 1.81147 1.95129 1.92896 1.96462 1.93733 1.87129 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1.83439 1.87266 1.92149 1.95515 1.96528 1.91128 1.83508 1.87386 1.92029 1.95713 1.96426 1.90977 1.81147 1.95124 1.92905 1.96458 1.93735 1.87127 1.81189 1.92892 1.95175 1.93849 1.96305 1.87093 1.91762 1.93280 1.88632 1.91850 1.90896 1.89912 1.91425 1.88851 1.93473 1.91384 1.92116 1.89085 1.91901 1.86368 1.85239 1.96718 1.91670 1.94064 1.90321 1.90333 2.00429 1.88021 1.88432 1.88476 2.13584 1.90968 2.23765 1.98745 1.92378 1.86262 1.93087 1.91546 1.83631 2.08363 2.12458 2.07273 1.97598 1.95079 1.84568 1.90891 1.88655 1.89220 2.10938 2.08521 2.08860 2.10260 2.09241 2.08782 2.09431 2.09196 2.09692 2.10104 2.08939 2.09274 2.08631 2.09840 2.09847 -1.50110 2.64266 0.57091 -0.00153 3.13343 -0.84168 1.32346 -2.90408 0.76893 -1.31487 2.88963 -1.37239 2.82700 0.74831 -0.76626 1.32076 -2.88551 1.37494 -2.82122 -0.74431 -1.11515 3.11921 1.00170 -3.13125 1.10310 -1.01440 -0.47376 -2.59569 1.60448 1.55411 -0.56781 -2.65083 -2.56562 1.59565 -0.48737 1.07199 -3.08850 -1.00982 -0.93259 1.19010 -3.01440 -3.12595 -1.00326 1.07542 0.46707 -1.61268 2.58769 -1.56362 2.63981 0.55699 2.55735 0.47760 -1.60522 -1.08047 1.00661 3.07767 0.92671 3.01379 -1.19833 3.11906 -1.07705 0.99401 0.00396 2.07715 -2.10908 2.11695 -2.09305 0.00391 -2.06859 0.00460 2.10156 -2.88300 -0.80595 1.36814 1.26897 -2.93716 -0.76307 -0.81510 1.26195 -2.84714 2.91709 0.80812 -1.35280 0.84561 -1.26337 2.85890 -1.23295 2.94127 0.78035 3.10407 -0.99734 0.98788 -0.04466 2.13711 -2.16085 -2.31454 0.89982 1.79066 -1.27816 -0.22803 2.98634 1.25284 -0.93501 -2.99186 -2.81661 1.27873 -0.77813 -0.74912 -2.93696 1.28937 -3.07117 0.07043 -0.00017 3.14143 3.06879 -0.10136 -0.00048 3.11256 0.00198 -3.13773 -3.13962 0.00385 -0.00067 3.13607 -3.11379 0.02296 -0.00310 -3.14068 3.13660 -0.00098 0.00247 3.14004 -3.13427 0.00330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000013 0.007362 0.001547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.610714e-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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 11 13 13 16 41 5 6 12 7 9 22 8 10 23 8 24 25 26 27 11 28 29 11 30 31 32 33 34 35 14 15 16 36 17 18 37 38 19 39 20 40 21 42 21 43 44 1.5072 1.4121 1.2483 1.4544 0.9962 1.4994 1.4993 1.4819 1.5745 1.5518 1.1036 1.5749 1.5517 1.1035 1.568 1.1045 1.1043 1.1042 1.1047 1.5427 1.1052 1.1053 1.5375 1.1047 1.1058 1.1052 1.1044 1.1044 1.1165 1.5327 1.5222 1.5756 1.1079 1.4175 1.419 1.1121 1.102 1.4131 1.0974 1.4119 1.0946 1.4134 1.0958 1.4143 1.0959 1.0958 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A86 11 16 5 5 6 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 24 6 6 6 7 7 26 5 5 5 11 11 28 6 6 6 11 11 30 1 1 1 9 9 10 4 4 4 33 33 34 1 1 2 13 13 13 15 15 16 14 14 17 3 3 3 14 14 37 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 41 6 12 12 7 9 22 9 22 22 8 10 23 10 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 9 10 32 10 32 32 33 34 35 34 35 35 2 14 14 15 16 36 16 36 36 17 18 18 14 37 38 37 38 38 19 39 39 20 40 40 21 42 42 21 43 43 20 44 44 117.3655 107.4353 101.3246 113.8691 113.8776 105.1022 107.2942 110.0938 112.024 112.6015 109.5081 105.1426 107.3653 110.0235 112.1357 112.5413 109.4239 103.7897 111.8009 110.5212 112.5645 111.0006 107.2168 103.8131 110.5206 111.8234 111.0694 112.4737 107.1967 109.8738 110.7439 108.0757 109.9195 109.3746 108.8131 109.6765 108.2017 110.8531 109.6571 110.0752 108.3377 109.949 106.7825 106.1363 112.7119 109.8174 111.19 109.0466 109.0515 114.8366 107.7283 107.9648 107.9888 122.3732 109.4027 128.2227 113.8734 110.2043 106.7236 110.6346 109.7612 105.2118 119.3948 121.7174 118.7607 113.2147 111.7736 105.7492 109.3744 108.0871 108.4167 120.8572 119.4757 119.6671 120.4692 119.8833 119.6275 119.9953 119.8609 120.1437 120.3794 119.7165 119.9036 119.538 120.2278 120.2338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D130 D131 D132 D133 13 13 13 11 11 41 41 41 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 4 4 4 9 9 9 22 22 22 4 4 4 7 7 7 22 22 22 4 4 4 10 10 10 23 23 23 4 4 4 8 8 8 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 1 1 1 2 2 2 13 13 16 16 36 36 13 13 13 15 15 15 36 36 36 14 14 18 18 14 14 17 17 15 15 39 39 15 15 40 40 17 17 42 42 18 18 43 1 1 1 1 1 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 11 13 13 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 10 32 2 14 14 37 38 7 9 22 7 9 22 8 10 23 8 10 23 33 34 35 33 34 35 8 24 25 8 24 25 8 24 25 11 28 29 11 28 29 11 28 29 7 26 27 7 26 27 7 26 27 11 30 31 11 30 31 11 30 31 6 26 27 6 26 27 6 26 27 1 10 32 1 10 32 1 10 32 1 9 32 1 9 32 1 9 32 15 16 36 15 16 36 17 18 17 18 17 18 3 37 38 3 37 38 3 37 38 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 20 44 20 44 19 44 19 -85.984 151.4358 32.732 -0.0757 179.5234 -48.1601 75.8969 -166.3208 44.0591 -75.3355 165.5654 -78.6278 161.9775 42.8784 -43.9025 75.6766 -165.3228 78.7786 -161.6423 -42.6417 -63.9248 178.6862 57.3633 -179.4376 63.1734 -58.1495 -27.1506 -148.7326 91.9198 89.037 -32.5449 -151.8925 -147.0047 91.4133 -27.9342 61.4198 -176.9593 -57.8581 -53.4341 68.1869 -172.7119 -179.1051 -57.4842 61.617 26.7568 -92.4073 148.256 -89.5953 151.2406 31.904 146.518 27.3538 -91.9828 -61.9073 57.6735 176.3365 53.0968 172.6776 -68.6593 178.7074 -61.7118 56.9512 0.2329 119.0207 -120.8307 121.3033 -119.9089 0.2397 -118.5085 0.2793 120.428 -165.1841 -46.1775 78.3878 72.7036 -168.2898 -43.7245 -46.7045 72.3021 -163.1327 167.1344 46.3008 -77.5088 48.4492 -72.3844 163.806 -70.6446 168.5218 44.7122 177.7313 -57.2724 56.4632 -2.6996 122.2967 -123.9677 -132.5596 51.5899 102.6738 -73.1767 -12.9972 171.1523 71.8004 -53.557 -171.4064 -161.3729 73.2697 -44.5797 -42.897 -168.2543 73.8962 -175.9821 4.0168 -0.0084 179.9905 175.8463 -5.7889 -0.0297 178.3351 0.113 -179.7789 -179.8859 0.2222 -0.0369 179.6851 -178.4058 1.3162 -0.1783 -179.9488 179.7134 -0.0572 0.141 179.9115 -179.5805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:12,21,19,20,17,18,7,8,9,10,16,15,5,6,11,14,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,17.3,20.1/rA:44OO1ONCCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s14;s3s14;s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s16;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303099 0.000000 2.893967 3.761505 0.000000 4.042551 5.142430 5.572667 0.000000 3.779328 4.203512 5.471775 1.475179 0.000000 3.770799 5.175306 5.851034 1.475206 2.304554 0.000000 4.390278 4.638713 6.607993 2.378187 1.532578 2.424287 0.000000 4.385485 5.250899 6.820537 2.378280 2.424169 1.532851 1.530738 0.000000 2.427639 2.786436 4.123821 2.414311 1.541421 2.869379 2.546883 3.221429 0.000000 2.412975 4.220945 4.662857 2.414409 2.869459 1.541460 3.221537 2.547132 2.541717 0.000000 1.422473 2.709423 4.005843 2.900897 2.558816 2.558363 2.997906 2.997703 1.536023 1.535220 0.000000 5.501493 6.503087 6.842831 1.460808 2.445297 2.445219 3.026998 3.027007 3.729989 3.730003 4.344272 0.000000 1.370826 1.224397 2.852339 4.996547 4.385335 4.904470 4.967983 5.280612 2.875224 3.685895 2.368086 6.432185 0.000000 2.372331 2.445291 2.418668 6.246183 5.791888 6.135426 6.464036 6.671320 4.266321 4.766608 3.697790 7.680784 1.526061 0.000000 3.629812 2.888267 3.776549 7.500403 6.861903 7.337255 7.352714 7.651572 5.345969 6.001944 4.807819 8.936697 2.511197 1.520419 0.000000 3.158968 3.291296 1.424313 6.468541 6.102403 6.648329 7.069778 7.389657 4.610157 5.378741 4.419793 7.812750 2.513058 1.535405 2.538477 0.000000 4.208773 3.690885 4.856783 8.167797 7.576501 7.769567 7.845922 7.970388 6.127771 6.388810 5.317632 9.622464 3.313560 2.500264 1.380702 3.742214 0.000000 4.596045 3.314872 4.263878 8.174016 7.384330 8.209557 7.951019 8.471557 5.881077 6.984239 5.666276 9.557482 3.313372 2.500255 1.380706 2.884937 2.415979 0.000000 5.529151 4.660974 6.102241 9.405657 8.704118 9.008705 8.874734 9.074409 7.280517 7.678262 6.547806 10.847828 4.534528 3.782072 2.391134 4.866660 1.394867 2.789786 0.000000 5.829284 4.369125 5.641759 9.410964 8.537251 9.390727 8.967656 9.517512 7.074028 8.180293 6.833884 10.790131 4.534300 3.782024 2.391079 4.242985 2.789702 1.394852 2.416014 0.000000 6.221291 4.945440 6.431000 9.969561 9.137905 9.750164 9.390949 9.791416 7.697485 8.485589 7.217028 11.383841 5.035038 4.281363 2.760944 5.067904 2.415938 2.415996 1.394863 1.394893 0.000000 4.568129 4.649056 5.852184 2.151999 1.095909 3.292479 2.194281 3.349294 2.163240 3.912972 3.494483 2.629026 4.978833 6.346800 7.370474 6.475245 8.206082 7.714299 9.282205 8.850300 9.573518 0.000000 4.554498 6.176451 6.483447 2.152574 3.292744 1.095698 3.349610 2.194516 3.912691 2.162329 3.493183 2.630020 5.790793 6.907055 8.158445 7.386022 8.526435 9.102369 9.794473 10.299667 10.612370 4.183240 0.000000 4.267384 4.075132 6.633350 3.301551 2.201833 3.202495 1.094936 2.188670 2.655092 3.607498 2.985005 4.098618 4.598197 6.120168 6.814364 6.873595 7.237096 7.365184 8.157882 8.271586 8.635488 2.768353 4.180705 0.000000 5.463700 5.572773 7.552263 2.904168 2.176305 3.153804 1.096458 2.159224 3.455628 4.205710 4.080229 3.032500 5.993823 7.497844 8.356990 8.040425 8.871964 8.877023 9.856332 9.860752 10.315390 2.392803 3.896855 1.766904 0.000000 5.457932 6.324205 7.826132 2.903915 3.153420 2.176329 2.159138 1.096422 4.205420 3.455756 4.079925 3.032080 6.376242 7.761271 8.744184 8.454357 9.034361 9.561612 10.121332 10.594517 10.851370 3.895927 2.393265 2.902669 2.260270 0.000000 4.260083 5.088324 6.955504 3.301651 3.202629 2.201931 2.189005 1.094869 3.607744 2.655372 2.984979 4.098526 5.104712 6.452432 7.301653 7.371566 7.442998 8.207047 8.488284 9.165501 9.292688 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0.24804 0.52116 0.24888 0.52057 0.24654 -1.5931 -2.0285 -0.2184 2.5885 -106.0008 -133.8369 -120.5069 2.2222 -0.0959 -8.6247 14.1140 -13.7220 -0.3920 2.2222 -0.0959 -8.6247 14.6246 -35.5702 3.3951 20.8411 -30.7508 -14.9613 16.2007 1.6249 -4.2456 -11.0308 -8860.6518 -1379.4861 -739.2200 -196.6105 -123.2152 -40.0087 -24.0724 -10.9210 -6.0523 -1734.8390 -1590.8739 -324.2753 -30.7788 17.6509 -19.9040 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:12,21,19,20,17,18,7,8,9,10,16,15,5,6,11,14,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,17.3,20.1/rA:44OO1ONCCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s14;s3s14;s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s16;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332364 0.000000 2.762365 4.320156 0.000000 4.158594 5.545992 5.878131 0.000000 3.848834 4.653757 5.822792 1.499370 0.000000 3.814896 5.220302 5.894810 1.499328 2.319264 0.000000 4.445972 4.763939 6.854760 2.440747 1.574484 2.473413 0.000000 4.422756 5.141682 6.893568 2.441670 2.472728 1.574853 1.567959 0.000000 2.497567 3.359998 4.439854 2.457536 1.551781 2.887757 2.592188 3.273554 0.000000 2.444110 4.185746 4.543903 2.458545 2.893245 1.551683 3.282361 2.594117 2.564239 0.000000 1.507155 2.787804 4.064584 2.920141 2.532866 2.525530 2.970361 2.962794 1.542659 1.537523 0.000000 5.639857 6.952270 7.230474 1.481871 2.498442 2.498526 3.103377 3.106158 3.795443 3.795253 4.379030 0.000000 1.412123 1.248278 3.134857 5.317537 4.698857 4.987536 5.099670 5.277995 3.258388 3.707215 2.494436 6.787732 0.000000 2.404398 2.504936 2.530659 6.514479 6.038318 6.208557 6.583016 6.685535 4.537122 4.787627 3.818965 7.990342 1.532662 0.000000 3.777486 2.950359 3.825589 7.828213 7.175878 7.516373 7.578106 7.794190 5.677533 6.148825 5.049137 9.298105 2.560150 1.522154 0.000000 2.883176 3.579858 1.454366 6.525620 6.146118 6.519271 7.027010 7.247669 4.623717 5.159279 4.287067 7.939330 2.549437 1.575605 2.547518 0.000000 4.824959 4.141452 4.613572 8.967865 8.421100 8.513484 8.752780 8.808995 6.946281 7.073096 6.144538 10.448797 3.726474 2.538608 1.417550 3.491302 0.000000 4.443044 3.033347 4.659555 8.169160 7.288886 8.022533 7.660550 8.137401 5.821248 6.808391 5.497812 9.591540 3.108431 2.569349 1.418989 3.251560 2.441033 0.000000 6.129545 5.102762 5.901384 10.229113 9.574806 9.795113 9.837174 9.978677 8.104945 8.394438 7.383374 11.704210 4.922039 3.845585 2.461901 4.677471 1.413062 2.825228 0.000000 5.830591 4.248971 5.934359 9.533939 8.592902 9.369180 8.876590 9.388770 7.160921 8.170249 6.851634 10.943126 4.468666 3.862136 2.457434 4.497528 2.817124 1.411941 2.443184 0.000000 6.557087 5.151144 6.469126 10.486560 9.654970 10.183238 9.896713 10.244433 8.201969 8.883827 7.693113 11.932450 5.226740 4.366753 2.846739 5.093122 2.447741 2.452294 1.413414 1.414336 0.000000 4.659070 5.305488 6.346393 2.145441 1.103568 3.302747 2.243304 3.403999 2.183947 3.936235 3.490191 2.644495 5.406670 6.690509 7.763675 6.630136 9.075919 7.724691 10.177260 8.989879 10.142701 0.000000 4.611357 6.184443 6.468631 2.144489 3.301741 1.103534 3.401982 2.242855 3.931970 2.182750 3.482470 2.641934 5.856514 6.968630 8.326714 7.247019 9.233020 8.941408 10.551155 10.294820 11.036786 4.176754 0.000000 4.290874 4.072492 6.826075 3.365599 2.233984 3.256758 1.104524 2.237761 2.687249 3.670388 2.951896 4.179567 4.644074 6.170640 6.990410 6.771684 8.166446 6.956363 9.155806 8.092121 9.126740 2.818437 4.248281 0.000000 5.527969 5.744491 7.861352 2.966205 2.217515 3.221919 1.104262 2.217862 3.497552 4.278408 4.059825 3.113180 6.153243 7.641102 8.596054 8.037849 9.794965 8.588108 10.842180 9.762887 10.831692 2.436675 3.969328 1.778030 0.000000 5.500145 6.214172 7.913500 2.971360 3.225669 2.217762 2.218665 1.104167 4.273260 3.496618 4.051918 3.122416 6.375023 7.773565 8.881195 8.328099 9.869345 9.223648 11.033615 10.457864 11.306275 3.978096 2.433909 2.975913 2.360655 0.000000 4.249146 4.723377 6.881526 3.364795 3.252083 2.234750 2.236783 1.104729 3.653885 2.687169 2.935640 4.182389 4.936982 6.333644 7.342976 7.116365 8.254836 7.741526 9.384684 8.934348 9.695830 4.245667 2.822082 2.414088 2.977218 1.777890 0.000000 2.851816 2.900517 4.742151 3.432148 2.200968 3.851518 2.914933 3.902954 1.105162 3.505918 2.182405 4.646870 3.120747 4.431750 5.332095 4.592185 6.676939 5.222878 7.708206 6.485794 7.629812 2.517655 4.933547 2.625251 3.719953 4.897325 4.151992 0.000000 2.634740 3.913103 3.846532 2.651534 2.166561 3.352510 3.528858 4.106789 1.105276 2.909372 2.175481 3.924903 3.522262 4.516060 5.751846 4.230119 7.017757 5.948298 8.213674 7.317679 8.347559 2.503842 4.251094 3.758460 4.337132 5.047239 4.570528 1.797455 0.000000 2.582416 4.712216 3.981826 2.653018 3.357859 2.167729 4.114016 3.530889 2.912924 1.104730 2.174203 3.924290 3.984554 4.795800 6.266109 4.868646 7.158665 7.011894 8.530750 8.405576 9.086967 4.254609 2.504757 4.585062 5.050162 4.337353 3.758815 3.931123 2.828815 0.000000 2.774975 4.352689 4.904303 3.433985 3.860845 2.202713 3.918977 2.922962 3.509133 1.105752 2.180322 4.646689 3.876726 4.857118 6.152031 5.469605 6.899550 6.951013 8.215794 8.257011 8.825248 4.941719 2.514871 4.178787 4.909343 3.721021 2.635515 4.321248 3.928978 1.792138 0.000000 2.102113 2.400854 4.849144 3.550764 2.928719 2.931615 2.789008 2.786950 2.181127 2.194061 1.105205 4.903413 2.555056 4.026914 5.024851 4.821170 6.076700 5.380944 7.218746 6.640861 7.467926 3.891033 3.896157 2.440705 3.873549 3.870387 2.432602 2.420971 3.075710 3.087562 2.446605 0.000000 6.087000 7.342211 7.423473 2.117497 2.776522 3.439520 3.655009 4.020665 4.026403 4.556208 4.921458 1.104400 7.181718 8.336274 9.618081 8.115707 10.835009 9.807447 12.063036 11.146464 12.208262 2.479402 3.681756 4.656583 3.537861 4.096369 5.099114 4.765308 3.971758 4.559354 5.510451 5.516821 0.000000 6.070982 7.627402 7.471435 2.117564 3.439436 2.770660 4.013146 3.649388 4.557291 4.020919 4.917232 1.104406 7.329396 8.432760 9.816170 8.339528 10.890532 10.238025 12.198054 11.616799 12.533358 3.686413 2.469040 5.092857 4.081120 3.535142 4.652078 5.511462 4.563998 3.968724 4.755704 5.514546 1.783878 0.000000 6.212928 7.259449 8.075363 2.198246 2.819422 2.825264 2.854979 2.862384 4.294192 4.299203 4.818406 1.116465 7.261310 8.573373 9.806855 8.676582 10.958019 10.039996 12.171880 11.349925 12.354604 2.946426 2.952624 3.946351 2.540778 2.558235 3.955365 5.012997 4.654448 4.658781 5.021246 5.114647 1.796330 1.796608 0.000000 2.592949 3.183482 2.605264 6.694463 6.433454 6.199248 6.923150 6.773433 5.018193 4.684127 4.031540 8.165668 2.133946 1.107898 2.164424 2.150820 2.612292 3.466318 4.023431 4.621011 4.848381 7.197602 6.820798 6.596562 8.015618 7.820307 6.348191 5.111460 4.995598 4.627013 4.547367 4.259597 8.614369 8.482315 8.763130 0.000000 3.156491 3.506441 2.133540 6.401913 5.837264 6.605955 6.789349 7.247033 4.315074 5.404484 4.337413 7.766909 2.738036 2.209524 2.902529 1.112139 4.071584 3.105215 5.087288 4.348102 5.203734 6.161153 7.431794 6.495870 7.727924 8.330784 7.213013 4.096624 3.881419 5.174428 5.884321 4.863353 7.818935 8.278778 8.486498 3.071854 0.000000 3.920949 4.453783 2.049331 7.587803 7.241594 7.565933 8.125969 8.320193 5.721520 6.169123 5.362531 8.988849 3.483429 2.185223 2.650233 1.102045 3.234680 3.396505 4.284288 4.404136 4.780888 7.701929 8.247890 7.849631 9.137978 9.397863 8.152461 5.660592 5.288359 5.820032 6.403636 5.862584 9.145483 9.348574 9.752149 2.548786 1.796043 0.000000 4.841201 4.596003 4.492494 8.983571 8.610080 8.418746 8.950872 8.823000 7.170625 6.918085 6.206132 10.460917 3.979966 2.731076 2.178199 3.657222 1.097378 3.436253 2.176238 3.914497 3.439876 9.345550 9.029522 8.456503 10.027449 9.854305 8.242733 7.064313 7.205633 6.930589 6.628063 6.202369 10.913583 10.798681 11.002193 2.340326 4.471158 3.360668 0.000000 4.142201 2.628388 4.593890 7.508101 6.517086 7.509906 6.936702 7.581525 5.086451 6.427515 5.009774 8.881853 2.883134 2.788397 2.181636 3.259327 3.436051 1.094633 3.919579 2.172537 3.440244 6.852521 8.489888 6.230337 7.807235 8.661997 7.292361 4.371324 5.227214 6.662212 6.719832 4.919589 9.023784 9.598419 9.312192 3.840588 2.789152 3.654986 4.344942 0.000000 1.957679 3.873568 0.996238 4.924756 4.915801 4.899176 5.924130 5.912186 3.583913 3.559281 3.137227 6.301441 2.706341 2.607609 4.073248 1.993974 4.979393 4.873506 6.319826 6.233735 6.858403 5.514239 5.491014 5.955052 6.937348 6.923304 5.932288 4.023968 3.049897 3.021838 3.986122 3.995620 6.559356 6.553667 7.121257 2.668681 2.486090 2.863244 4.862626 4.681579 0.000000 6.980062 6.068403 6.645569 11.114598 10.528426 10.601052 10.758849 10.802852 9.069688 9.166159 8.255741 12.594685 5.841797 4.714326 3.451073 5.525585 2.177030 3.921014 1.095806 3.438745 2.180386 11.172886 11.299063 10.089411 11.779116 11.837971 10.157630 8.725275 9.173076 9.280603 8.895542 8.081752 12.994130 13.039251 13.065333 4.696206 6.038000 5.027632 2.501822 5.015332 7.103487 0.000000 6.511686 4.758408 6.701364 9.958070 8.897827 9.895644 9.155524 9.819851 7.528147 8.801580 7.398463 11.315604 5.155720 4.741146 3.447284 5.256661 3.912990 2.174529 3.437044 1.095882 2.178699 9.187418 10.873481 8.318527 9.961828 10.871153 9.409835 6.731025 7.710209 9.078627 8.966013 7.148641 11.449356 12.061694 11.678407 5.592186 4.907909 5.211932 5.010365 2.496416 6.970587 4.346072 0.000000 7.639875 6.140507 7.526756 11.533163 10.657440 11.232689 10.855272 11.236563 9.223106 9.952852 8.744207 12.969711 6.294883 5.462346 3.942522 6.144204 3.442154 3.445227 2.181269 2.182164 1.095785 11.116282 12.096160 10.042193 11.761614 12.287062 10.664878 8.601298 9.385082 10.176400 9.879686 8.474871 13.232711 13.592843 13.366618 5.922442 6.211345 5.768913 4.346100 4.344156 7.942323 2.515357 2.512443 0.000000 0.8235730 0.1267368 0.1202561 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= 246 246 246 246 246 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12628 LenP2D= 39813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.03D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 245 245 245 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -940.329450094332 -940.351653338788 -0.022203244457 -940.612697179674 -0.261043840886 -939.620692185074 0.992004994600 -940.652892444250 -1.032200259176 -940.756385134933 -0.103492690684 -940.757945321303 -0.001560186369 -940.758102967096 -0.000157645793 -940.758139486893 -0.000036519797 -940.758115048507 0.000024438386 -940.758118850505 -0.000003801998 -940.758116811216 0.000002039289 -940.758120263354 -0.000003452138 -940.758120435205 -0.000000171851 -940.758120437733 -0.000000002529 -940.758120437843 -0.000000000110 -940.758120437844 -0.000000000001 -940.758120438 17 9.375913974747e+02 -5.642256874271e+03 2.039763872484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 498073600 MDV= 497937715 LenX= 497937715 LenY= 497871738 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. -6.26771814e-01 -7.98076538e-01 -8.59409866e-02 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 8 8 8 7 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 0.014430404 0.014170651 0.020118618 0.000324274 -0.025594022 -0.031782413 -0.008788299 0.029057571 0.016159467 -0.013042669 0.020068890 -0.002322218 0.014332013 0.010285752 0.004321246 0.015335386 0.005785887 0.006365792 -0.000459983 -0.016179841 -0.010018521 -0.006012204 -0.016404144 0.007306803 -0.005938277 -0.006574700 -0.015943261 0.005140846 0.003802438 0.011049835 -0.038727324 -0.014220766 -0.012253255 -0.004559333 0.009477705 -0.000454755 0.025532038 0.019140634 0.023631917 0.009824578 -0.008385196 0.004043498 -0.035982425 0.024887900 0.005040579 -0.000188612 -0.000433415 -0.005030763 0.008468589 -0.012736690 0.012123945 0.014888815 -0.002779846 -0.019776710 0.004394539 -0.009112167 0.009241673 0.006829644 0.000637904 -0.009528641 0.011454471 -0.006407327 -0.002893123 -0.003023159 0.004724681 -0.002415373 -0.003804137 0.004693218 0.000996149 0.004386661 -0.003138311 -0.003492478 -0.002168243 -0.002169094 -0.005462787 -0.004513872 -0.002560001 0.003599666 0.002270858 -0.003620124 0.004926009 0.006350503 -0.003370657 -0.000471165 -0.003158601 0.007086615 0.002309779 -0.001287225 0.005100658 -0.002781848 0.001164052 -0.004897433 0.005528313 0.002087957 -0.007523047 -0.003352758 0.000354160 0.002666753 -0.005480404 -0.002597988 0.002451426 0.005153386 -0.008486196 -0.011238699 -0.002532133 -0.003206158 0.003950433 0.002759325 0.010350903 -0.007370807 -0.009866361 0.002160872 0.001369445 0.004047004 -0.004704684 0.000796381 0.005484733 -0.005428824 0.005212662 -0.001852465 -0.015967253 -0.003434098 -0.004104528 0.002673684 -0.004493241 0.004416763 0.003511117 0.000766049 -0.005677620 0.005779103 -0.003490027 -0.001130919 0.038727324 0.010639426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -940.792912686824 -940.792998735922 -0.000086049098 -940.792997201069 0.000001534853 -940.793243198548 -0.000245997478 -940.793242672165 0.000000526382 -940.793243097458 -0.000000425293 -940.793247077330 -0.000003979872 -940.793247102642 -0.000000025312 -940.793247103751 -0.000000001110 -940.793247103867 -0.000000000116 -940.793247103861 0.000000000006 -940.793247104 11 9.360770882840e+02 -5.565831760858e+03 2.002418552594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 498073600 MDV= 497937715 LenX= 497937715 LenY= 497871738 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 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 -18.814659 -18.770099 -18.744449 -13.990433 -10.036737 -9.965022 -9.948332 -9.932979 -9.932567 -9.930917 -9.918987 -9.914602 -9.906237 -9.905936 -9.905322 -9.904796 -9.903179 -9.901166 -9.899801 -9.899670 -9.898982 -1.013097 -0.939070 -0.916715 -0.859446 -0.781372 -0.742666 -0.723936 -0.695445 -0.691343 -0.673584 -0.656466 -0.626027 -0.594809 -0.589934 -0.566925 -0.547337 -0.533914 -0.522008 -0.508059 -0.486293 -0.461301 -0.460174 -0.455729 -0.447083 -0.422372 -0.418199 -0.409329 -0.403695 -0.398461 -0.394934 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0.471182 0.476451 0.483792 0.488635 0.494354 0.499568 0.516832 0.518704 0.529756 0.544041 0.548850 0.575917 0.595320 0.602049 0.618937 0.625504 0.632017 0.642529 0.655935 0.674915 0.696934 0.704364 0.724171 0.726796 0.756336 0.781774 0.819067 0.827573 0.850751 0.859695 0.870094 0.885522 0.898097 0.905706 0.915410 0.924732 0.933783 0.948730 0.951567 0.961569 0.975549 0.979839 1.004516 1.018260 1.026036 1.032233 1.043129 1.050794 1.054030 1.071550 1.081565 1.097709 1.109767 1.112011 1.127109 1.150412 1.158211 1.178067 1.181523 1.198605 1.210242 1.220056 1.240848 1.255162 1.260039 1.285529 1.329620 1.338316 1.394185 1.404847 1.454373 1.503881 1.521849 1.538056 1.681394 1.692050 1.812633 22.311286 22.438784 22.449705 22.533305 22.556339 22.564718 22.572972 22.580320 22.592677 22.610700 22.643240 22.674277 22.679337 22.680178 22.686148 22.695798 22.778793 31.548141 41.514704 41.525684 41.552273 29.115515 29.116553 29.118364 22.048814 15.956650 15.959467 15.959739 15.958961 15.958833 15.954993 15.955518 15.957384 15.955162 15.955498 15.956147 15.955896 15.954609 15.955841 15.957958 15.955837 15.957806 2.479926 2.781050 2.547756 1.604555 1.493874 1.554383 1.550476 1.438382 1.502351 1.604089 1.660524 1.521879 1.628373 1.420543 1.605129 1.425724 1.511753 1.349346 1.544729 1.299095 1.281702 1.108868 1.259769 1.613640 1.307727 1.475489 1.266737 1.306995 1.570635 1.419216 1.341613 1.437338 1.351259 1.200108 1.318973 1.138524 1.168080 1.318511 1.358877 1.497656 1.415291 1.221660 1.369014 1.439065 1.611163 1.435301 1.383407 1.499295 1.376377 1.329278 2.030437 2.212965 2.217390 1.462590 1.321952 2.008610 1.773552 2.275111 1.480739 1.383322 2.011196 1.454049 1.431085 1.257296 1.263132 1.190271 1.533756 1.422195 1.269053 1.560609 1.271527 1.327810 1.288941 1.468451 1.389327 1.192914 1.229437 1.234660 1.323133 1.413666 1.424331 1.407267 1.340692 1.398361 1.435676 1.554623 1.440056 1.379241 1.525272 1.460755 1.393478 1.546633 1.350667 1.519439 1.772945 1.094857 1.465055 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2.964772 3.441795 3.827484 4.872457 5.134444 5.199663 57.408662 57.406158 57.410961 57.405985 57.406217 57.399671 57.397871 57.415372 57.405412 57.398451 57.398647 57.377028 57.393953 57.369942 57.397311 57.394152 57.382111 80.072521 105.849678 105.847430 105.839927 9.360770882840D+02 PT8817.500S 2017-09-23T01:46:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O N 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 -0.227155 -0.199296 -0.413610 -0.051600 -0.169046 -0.128410 -0.512008 -0.512338 -0.475601 -0.507185 -0.002806 -0.669346 0.212203 -0.368201 0.518278 -0.424595 -0.436233 -0.376461 -0.236160 -0.261488 -0.244801 0.244821 0.247293 0.232146 0.244887 0.244186 0.223602 0.262901 0.203814 0.244754 0.205953 0.237086 0.231936 0.231985 0.199775 0.263735 0.202236 0.249750 0.244502 0.229322 0.347370 0.230965 0.229952 0.232888 0.00000 -9.96502 -9.94833 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6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13240 0.85927 0.94272 0.92890 0.98009 1.19619 1.23709 0.18728 0.42671 0.45060 1.13253 0.85914 0.97714 0.85596 1.31120 1.03893 1.02790 0.43295 0.25858 0.31736 1.13233 0.85950 0.94475 0.90263 1.00665 1.17604 1.26249 0.22524 0.44471 0.48268 1.15951 0.83073 0.83863 0.77958 0.92967 1.15500 0.89812 0.07591 0.34560 0.05003 1.17442 0.81402 0.73105 0.59711 0.84925 0.84679 0.87333 0.03669 0.09191 0.13345 1.17442 0.81405 0.73168 0.58939 0.89179 0.82478 0.85322 0.11090 0.06598 0.08402 1.17432 0.81422 0.72330 0.63040 0.92347 0.86617 0.86017 0.24189 0.11885 0.13307 1.17432 0.81423 0.72363 0.62877 0.92351 0.87604 0.84967 0.25176 0.13192 0.10924 1.17428 0.81411 0.72542 0.64118 0.87528 0.92342 0.87256 0.09117 0.19994 0.14990 1.17427 0.81411 0.72502 0.64595 0.85501 0.93367 0.88300 0.06039 0.22999 0.16693 1.17448 0.81399 0.74576 0.55873 0.71353 0.92035 0.89684 -0.02090 0.12397 0.03483 1.17429 0.81429 0.73467 0.69169 0.80031 0.93524 0.94224 0.10209 0.21462 0.23545 1.17469 0.81384 0.80513 0.27092 0.84499 0.81412 0.75962 0.04454 0.10076 0.12270 1.17426 0.81390 0.71759 0.70908 0.85650 0.86819 0.92854 0.09086 0.05724 0.22195 1.17439 0.81400 0.75267 0.39825 0.87739 0.79070 0.91624 -0.11328 0.15552 -0.27502 1.17446 0.81418 0.74541 0.62101 0.85162 0.81660 0.89998 0.15395 0.09697 0.15937 1.17440 0.81405 0.75228 0.55672 0.90329 0.78182 0.92586 0.09168 0.23523 0.21122 1.17439 0.81401 0.75344 0.55048 0.92005 0.77374 0.91818 0.11259 0.22120 0.12487 1.17442 0.81414 0.75519 0.52229 0.91013 0.77241 0.92150 0.09616 0.21840 0.03975 1.17441 0.81413 0.75522 0.52812 0.90020 0.77177 0.93257 -0.00112 0.22918 0.13527 1.17442 0.81417 0.75536 0.53580 0.91910 0.77503 0.90766 0.13591 0.23474 -0.00935 0.51947 0.24469 0.51977 0.24298 0.51404 0.26153 0.51641 0.24818 0.51629 0.24906 0.51464 0.26816 0.51277 0.25828 0.50932 0.26770 0.50971 0.26226 0.51339 0.27290 0.51543 0.23180 0.51302 0.25686 0.51301 0.25765 0.51231 0.29112 0.50659 0.22829 0.51394 0.29462 0.51516 0.24747 0.51639 0.25076 0.51534 0.24095 0.47376 0.16152 0.51613 0.25764 0.51612 0.25882 0.51592 0.25562 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 O O O N 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 -0.341249 -0.211687 -0.437014 -0.062764 -0.148023 -0.140230 -0.485864 -0.483095 -0.467262 -0.488340 0.038418 -0.644892 0.248700 -0.438111 0.509150 -0.333537 -0.446534 -0.362930 -0.224395 -0.239744 -0.242834 0.235845 0.237250 0.224426 0.235415 0.234647 0.217203 0.228956 0.222981 0.228031 0.213716 0.252773 0.230118 0.229337 0.196570 0.265127 0.191437 0.237372 0.232847 0.243711 0.364719 0.226223 0.225065 0.228466 0.00000 -9.88143760e-01 -7.29570153e-01 -1.75542651e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5116 -1.8544 -0.4462 3.1537 -102.2693 -141.4555 -118.4930 1.6792 1.4266 -4.8352 18.4699 -20.7162 2.2463 1.6792 1.4266 -4.8352 20.4660 -21.2877 -6.1442 -7.2133 -25.9881 0.5608 18.2334 -2.5488 -13.7993 2.5180 -9369.7995 -1240.7972 -797.0415 -155.5152 -106.3031 19.1237 -157.0824 -154.3486 -107.9318 -1963.8047 -1712.4183 -336.2733 -6.2104 -73.9323 -26.8191 0 -940.7932471 6.968E-9 2.787E-5 13.731951,-15.4020048,1.6700539,1.2484179,1.0606656,-3.5948575 C01 [X(C17H23N1O3)] -0.9881438 -0.7295702 -0.1755427 @ 0.000049023 -0.000072664 -0.000041823 0.000016936 -0.000054980 -0.000034864 -0.000039568 0.000002492 0.000021336 -0.000007964 -0.000002698 0.000014623 0.000003366 0.000009185 0.000000510 0.000000683 -0.000002789 -0.000006160 -0.000018054 0.000006315 -0.000014004 0.000008810 0.000002155 0.000011455 0.000006104 0.000004071 -0.000008570 -0.000022625 0.000004408 0.000006566 0.000043976 0.000021174 -0.000003821 0.000013940 0.000005007 -0.000000609 -0.000115459 0.000128735 0.000095905 -0.000028947 0.000009416 -0.000026574 -0.000022336 -0.000038179 -0.000093659 0.000084615 -0.000017921 -0.000002751 0.000080274 -0.000011382 0.000029696 -0.000029668 0.000027283 0.000055230 -0.000039093 0.000014047 0.000030112 0.000052476 -0.000015637 0.000015250 -0.000010561 -0.000007751 -0.000047301 -0.000002078 0.000003065 0.000001312 0.000002093 0.000002219 -0.000000010 0.000004735 0.000004134 0.000000753 0.000004666 0.000000134 0.000004162 -0.000002892 0.000004694 -0.000000848 -0.000005012 0.000000295 -0.000003378 -0.000005854 0.000002294 0.000000933 0.000003215 -0.000003291 0.000003620 0.000005242 0.000000971 -0.000000100 0.000001456 -0.000000255 -0.000001943 -0.000001013 0.000005929 0.000002333 0.000000598 -0.000002088 0.000000641 -0.000000347 0.000006888 0.000001109 -0.000003605 0.000004647 0.000002614 0.000016057 -0.000007062 -0.000001995 0.000005506 -0.000008051 -0.000000412 -0.000001296 -0.000004707 -0.000009461 -0.000008428 -0.000005407 0.000001359 0.000006995 -0.000009892 -0.000002944 -0.000034276 0.000004204 0.000010976 -0.000001175 -0.000004797 -0.000001983 -0.000007610 -0.000000411 -0.000004422 -0.000002903 -0.000003797 -0.000002863 266.18679999999983 AuxInfo=1/0/N:12,21,19,20,17,18,7,8,9,10,16,15,5,6,11,14,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,17.3,20.1/rA:44OO1ONCCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s14;s3s14;s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s16;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000174174 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:12,21,19,20,17,18,7,8,9,10,16,15,5,6,11,14,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,17.3,20.1/rA:44OO1ONCCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s14;s3s14;s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s16;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6135.inp" -scrdir="/scratch/" chk=000174174-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000174174 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 16 16 16 14 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 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 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 0 2 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 (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| 0.000367 0.000084 0.079919 0.026041 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.105345e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1686.5429293233 256 596 256 78 78 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 44 44 44 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 0 266.18679999999983 AuxInfo=1/0/N:12,21,19,20,17,18,7,8,9,10,16,15,5,6,11,14,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,17.3,20.1/rA:44OO1ONCCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s14;s3s14;s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s16;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332364 0.000000 2.762364 4.320155 0.000000 4.158593 5.545991 5.878131 0.000000 3.848833 4.653756 5.822792 1.499371 0.000000 3.814895 5.220301 5.894810 1.499329 2.319264 0.000000 4.445971 4.763938 6.854759 2.440747 1.574484 2.473413 0.000000 4.422755 5.141682 6.893568 2.441670 2.472728 1.574852 1.567958 0.000000 2.497567 3.359998 4.439854 2.457535 1.551780 2.887757 2.592187 3.273553 0.000000 2.444110 4.185747 4.543903 2.458545 2.893245 1.551682 3.282360 2.594116 2.564239 0.000000 1.507155 2.787804 4.064584 2.920141 2.532866 2.525529 2.970361 2.962794 1.542659 1.537524 0.000000 5.639857 6.952270 7.230473 1.481870 2.498442 2.498526 3.103376 3.106157 3.795442 3.795253 4.379030 0.000000 1.412123 1.248278 3.134856 5.317537 4.698856 4.987535 5.099669 5.277995 3.258388 3.707215 2.494435 6.787731 0.000000 2.404399 2.504936 2.530659 6.514479 6.038318 6.208557 6.583015 6.685535 4.537123 4.787627 3.818965 7.990342 1.532662 0.000000 3.777486 2.950359 3.825588 7.828213 7.175878 7.516373 7.578105 7.794191 5.677534 6.148825 5.049136 9.298105 2.560150 1.522154 0.000000 2.883177 3.579858 1.454367 6.525621 6.146118 6.519271 7.027010 7.247669 4.623718 5.159280 4.287068 7.939331 2.549437 1.575606 2.547518 0.000000 4.824959 4.141452 4.613571 8.967865 8.421100 8.513483 8.752779 8.808995 6.946281 7.073097 6.144538 10.448797 3.726474 2.538608 1.417549 3.491302 0.000000 4.443044 3.033346 4.659554 8.169160 7.288885 8.022532 7.660549 8.137401 5.821248 6.808391 5.497812 9.591539 3.108431 2.569348 1.418988 3.251559 2.441032 0.000000 6.129546 5.102762 5.901384 10.229114 9.574806 9.795113 9.837174 9.978677 8.104945 8.394438 7.383374 11.704210 4.922039 3.845585 2.461901 4.677471 1.413062 2.825229 0.000000 5.830591 4.248971 5.934359 9.533939 8.592902 9.369180 8.876590 9.388770 7.160921 8.170250 6.851633 10.943125 4.468667 3.862136 2.457434 4.497528 2.817123 1.411942 2.443184 0.000000 6.557087 5.151144 6.469126 10.486560 9.654970 10.183238 9.896713 10.244433 8.201970 8.883828 7.693113 11.932449 5.226740 4.366753 2.846739 5.093122 2.447741 2.452294 1.413415 1.414336 0.000000 4.659070 5.305488 6.346393 2.145442 1.103568 3.302747 2.243304 3.403999 2.183947 3.936236 3.490191 2.644495 5.406670 6.690509 7.763674 6.630137 9.075919 7.724691 10.177260 8.989879 10.142701 0.000000 4.611356 6.184442 6.468631 2.144488 3.301741 1.103533 3.401981 2.242854 3.931969 2.182749 3.482469 2.641934 5.856513 6.968629 8.326714 7.247020 9.233020 8.941407 10.551155 10.294820 11.036786 4.176754 0.000000 4.290874 4.072492 6.826075 3.365599 2.233984 3.256758 1.104525 2.237761 2.687250 3.670389 2.951896 4.179567 4.644074 6.170640 6.990411 6.771685 8.166446 6.956363 9.155807 8.092121 9.126740 2.818437 4.248280 0.000000 5.527969 5.744491 7.861352 2.966205 2.217515 3.221919 1.104263 2.217861 3.497552 4.278408 4.059825 3.113180 6.153243 7.641102 8.596054 8.037849 9.794965 8.588108 10.842180 9.762887 10.831692 2.436675 3.969328 1.778030 0.000000 5.500145 6.214172 7.913500 2.971360 3.225670 2.217762 2.218665 1.104168 4.273260 3.496618 4.051919 3.122416 6.375024 7.773565 8.881196 8.328100 9.869346 9.223648 11.033616 10.457864 11.306276 3.978097 2.433909 2.975914 2.360655 0.000000 4.249146 4.723377 6.881526 3.364795 3.252082 2.234750 2.236783 1.104730 3.653885 2.687169 2.935640 4.182388 4.936982 6.333644 7.342976 7.116366 8.254836 7.741525 9.384685 8.934348 9.695830 4.245667 2.822081 2.414088 2.977217 1.777890 0.000000 2.851816 2.900517 4.742151 3.432148 2.200967 3.851517 2.914933 3.902954 1.105162 3.505918 2.182405 4.646869 3.120747 4.431750 5.332095 4.592186 6.676939 5.222878 7.708206 6.485795 7.629812 2.517654 4.933546 2.625251 3.719952 4.897326 4.151992 0.000000 2.634740 3.913103 3.846531 2.651534 2.166561 3.352510 3.528858 4.106789 1.105276 2.909373 2.175482 3.924903 3.522262 4.516060 5.751847 4.230120 7.017757 5.948298 8.213674 7.317680 8.347559 2.503842 4.251094 3.758461 4.337132 5.047240 4.570528 1.797455 0.000000 2.582416 4.712215 3.981825 2.653018 3.357859 2.167728 4.114015 3.530888 2.912924 1.104730 2.174203 3.924290 3.984554 4.795800 6.266109 4.868647 7.158665 7.011894 8.530750 8.405576 9.086966 4.254609 2.504757 4.585062 5.050162 4.337353 3.758815 3.931122 2.828815 0.000000 2.774974 4.352689 4.904302 3.433985 3.860845 2.202712 3.918977 2.922962 3.509133 1.105751 2.180322 4.646688 3.876726 4.857118 6.152031 5.469606 6.899550 6.951012 8.215794 8.257011 8.825248 4.941719 2.514871 4.178787 4.909343 3.721021 2.635515 4.321248 3.928978 1.792138 0.000000 2.102112 2.400854 4.849144 3.550764 2.928719 2.931615 2.789008 2.786951 2.181127 2.194061 1.105205 4.903413 2.555056 4.026914 5.024851 4.821170 6.076699 5.380944 7.218746 6.640861 7.467926 3.891034 3.896157 2.440705 3.873549 3.870387 2.432602 2.420972 3.075711 3.087562 2.446604 0.000000 6.086999 7.342210 7.423473 2.117497 2.776522 3.439520 3.655009 4.020664 4.026402 4.556208 4.921458 1.104400 7.181718 8.336274 9.618081 8.115708 10.835008 9.807447 12.063036 11.146464 12.208262 2.479403 3.681755 4.656583 3.537861 4.096369 5.099114 4.765308 3.971758 4.559355 5.510451 5.516822 0.000000 6.070982 7.627402 7.471435 2.117564 3.439437 2.770661 4.013146 3.649388 4.557291 4.020919 4.917232 1.104407 7.329396 8.432761 9.816170 8.339529 10.890532 10.238025 12.198054 11.616799 12.533358 3.686414 2.469040 5.092857 4.081121 3.535142 4.652077 5.511462 4.563998 3.968724 4.755704 5.514547 1.783878 0.000000 6.212928 7.259449 8.075364 2.198246 2.819423 2.825265 2.854980 2.862384 4.294192 4.299204 4.818407 1.116464 7.261310 8.573373 9.806856 8.676583 10.958020 10.039996 12.171881 11.349925 12.354604 2.946427 2.952624 3.946352 2.540778 2.558236 3.955365 5.012997 4.654449 4.658782 5.021247 5.114647 1.796330 1.796608 0.000000 2.592949 3.183481 2.605264 6.694463 6.433453 6.199247 6.923149 6.773433 5.018193 4.684127 4.031540 8.165668 2.133946 1.107897 2.164424 2.150820 2.612292 3.466317 4.023431 4.621010 4.848381 7.197601 6.820797 6.596561 8.015617 7.820307 6.348191 5.111460 4.995598 4.627013 4.547367 4.259597 8.614369 8.482315 8.763130 0.000000 3.156492 3.506442 2.133541 6.401914 5.837264 6.605956 6.789349 7.247034 4.315075 5.404486 4.337414 7.766910 2.738037 2.209525 2.902529 1.112138 4.071583 3.105215 5.087289 4.348102 5.203734 6.161153 7.431795 6.495871 7.727925 8.330785 7.213014 4.096625 3.881419 5.174429 5.884321 4.863354 7.818935 8.278779 8.486499 3.071855 0.000000 3.920949 4.453782 2.049331 7.587803 7.241593 7.565932 8.125968 8.320192 5.721520 6.169123 5.362530 8.988849 3.483428 2.185222 2.650232 1.102044 3.234679 3.396505 4.284288 4.404136 4.780888 7.701929 8.247890 7.849631 9.137977 9.397863 8.152461 5.660592 5.288359 5.820032 6.403635 5.862583 9.145483 9.348574 9.752149 2.548786 1.796042 0.000000 4.841201 4.596002 4.492493 8.983571 8.610079 8.418745 8.950871 8.823000 7.170625 6.918085 6.206131 10.460916 3.979965 2.731075 2.178199 3.657222 1.097378 3.436252 2.176238 3.914497 3.439877 9.345549 9.029521 8.456503 10.027448 9.854305 8.242733 7.064313 7.205633 6.930588 6.628063 6.202369 10.913583 10.798681 11.002193 2.340326 4.471157 3.360667 0.000000 4.142201 2.628388 4.593890 7.508102 6.517086 7.509906 6.936702 7.581525 5.086452 6.427515 5.009774 8.881853 2.883134 2.788398 2.181636 3.259328 3.436050 1.094632 3.919578 2.172537 3.440243 6.852521 8.489888 6.230337 7.807235 8.661997 7.292361 4.371325 5.227215 6.662213 6.719832 4.919590 9.023785 9.598419 9.312193 3.840588 2.789153 3.654986 4.344941 0.000000 1.957679 3.873567 0.996238 4.924757 4.915801 4.899176 5.924129 5.912186 3.583914 3.559282 3.137227 6.301441 2.706341 2.607609 4.073248 1.993974 4.979393 4.873505 6.319825 6.233734 6.858402 5.514239 5.491014 5.955052 6.937348 6.923304 5.932288 4.023968 3.049897 3.021839 3.986122 3.995620 6.559357 6.553668 7.121258 2.668681 2.486090 2.863243 4.862625 4.681579 0.000000 6.980062 6.068403 6.645568 11.114598 10.528425 10.601052 10.758848 10.802852 9.069688 9.166159 8.255741 12.594684 5.841797 4.714326 3.451073 5.525584 2.177030 3.921014 1.095806 3.438744 2.180386 11.172885 11.299063 10.089411 11.779115 11.837971 10.157630 8.725275 9.173076 9.280602 8.895542 8.081751 12.994129 13.039250 13.065334 4.696205 6.038000 5.027632 2.501822 5.015331 7.103486 0.000000 6.511686 4.758408 6.701364 9.958070 8.897826 9.895644 9.155523 9.819851 7.528147 8.801580 7.398462 11.315603 5.155720 4.741146 3.447284 5.256661 3.912989 2.174529 3.437044 1.095882 2.178699 9.187418 10.873481 8.318527 9.961828 10.871153 9.409835 6.731025 7.710209 9.078627 8.966012 7.148641 11.449356 12.061694 11.678407 5.592186 4.907908 5.211931 5.010364 2.496416 6.970586 4.346071 0.000000 7.639875 6.140507 7.526756 11.533163 10.657440 11.232689 10.855271 11.236563 9.223107 9.952852 8.744207 12.969711 6.294883 5.462347 3.942522 6.144204 3.442154 3.445228 2.181269 2.182164 1.095785 11.116282 12.096160 10.042193 11.761614 12.287062 10.664879 8.601298 9.385082 10.176399 9.879686 8.474871 13.232711 13.592843 13.366619 5.922441 6.211345 5.768913 4.346100 4.344156 7.942322 2.515357 2.512443 0.000000 C17H23NO3 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 0 266.18679999999983 AuxInfo=1/0/N:12,21,19,20,17,18,7,8,9,10,16,15,5,6,11,14,13,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,12.3,17.3,20.1/rA:44OO1ONCCCCCCCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s14;s3s14;s15;s15;s17;s18;s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s16;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8235731 0.1267368 0.1202561 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= 14878 NPrTT= 75201 LenC2= 12628 LenP2D= 39813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.03D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 245 245 245 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -940.396985147177 -940.368364006319 0.028621140858 -940.628331830767 -0.259967824449 -940.552143823580 0.076188007188 -940.765470862686 -0.213327039106 -940.791477578244 -0.026006715558 -940.792656486778 -0.001178908534 -940.792903977510 -0.000247490731 -940.792922249210 -0.000018271701 -940.793206903306 -0.000284654096 -940.793209719103 -0.000002815797 -940.793209508563 0.000000210540 -940.793211533574 -0.000002025011 -940.793211615286 -0.000000081712 -940.793211623336 -0.000000008051 -940.793211624013 -0.000000000676 -940.793211624073 -0.000000000060 -940.793211624129 -0.000000000055 -940.793211624 18 9.360772243259e+02 -5.565831948456e+03 2.002418583183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218746 IEndB= 218746 NGot= 402653184 MDV= 402516871 LenX= 402516871 LenY= 402450894 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652484 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= 730000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 2.89D+02 7.46D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.11D+02 3.53D+00. 132 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 2.58D-01 5.61D-02. 132 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.57D-04 8.70D-04. 76 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.85D-08 1.83D-05. 5 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 1.67D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.02D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 611 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.873 -16.956 166.559 7.029 15.739 156.461 368.345 -40.562 320.153 17.464 50.242 285.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5594.500S 2017-09-23T02:10:03.000+02:00 -18.81466 -18.77010 -18.74446 -13.99045 -10.03674 -9.96501 -9.94833 -9.93298 -9.93256 -9.93092 -9.91899 -9.91462 -9.90624 -9.90593 -9.90532 -9.90480 -9.90318 -9.90116 -9.89979 -9.89965 -9.89898 -1.01310 -0.93907 -0.91672 -0.85946 -0.78138 -0.74266 -0.72393 -0.69544 -0.69134 -0.67358 -0.65646 -0.62603 -0.59481 -0.58993 -0.56692 -0.54734 -0.53391 -0.52201 -0.50805 -0.48629 -0.46130 -0.46018 -0.45573 -0.44708 -0.42237 -0.41820 -0.40933 -0.40370 -0.39846 -0.39494 -0.39119 -0.37883 -0.37611 -0.37300 -0.36873 -0.36051 -0.35725 -0.35506 -0.34690 -0.33764 -0.33113 -0.32077 -0.31676 -0.30930 -0.30008 -0.29960 -0.29691 -0.29545 -0.28207 -0.27888 -0.26609 -0.25762 -0.23662 -0.22612 -0.22273 -0.20625 -0.17141 -0.05670 -0.03852 -0.03653 0.03334 0.06323 0.07466 0.08139 0.08938 0.09203 0.09345 0.10083 0.10161 0.10675 0.11193 0.11419 0.12025 0.12624 0.12956 0.13236 0.13336 0.13845 0.14260 0.14649 0.15408 0.15948 0.16068 0.16565 0.16767 0.17209 0.17536 0.18324 0.19047 0.19728 0.19946 0.20322 0.20870 0.21222 0.21795 0.22360 0.22948 0.23540 0.24171 0.24717 0.25895 0.27101 0.27221 0.27538 0.28058 0.28382 0.29116 0.29263 0.29915 0.30510 0.30569 0.31237 0.32808 0.33295 0.33810 0.34024 0.34195 0.34520 0.35256 0.35940 0.36713 0.37193 0.38131 0.38874 0.39398 0.39883 0.40699 0.41113 0.42407 0.42529 0.42823 0.43587 0.43886 0.44051 0.44353 0.44817 0.46266 0.47118 0.47645 0.48378 0.48868 0.49437 0.49957 0.51684 0.51871 0.52976 0.54403 0.54886 0.57591 0.59532 0.60205 0.61895 0.62551 0.63202 0.64257 0.65594 0.67492 0.69690 0.70437 0.72413 0.72678 0.75630 0.78177 0.81903 0.82754 0.85074 0.85969 0.87007 0.88552 0.89809 0.90570 0.91541 0.92474 0.93379 0.94873 0.95155 0.96157 0.97555 0.97983 1.00451 1.01825 1.02605 1.03224 1.04313 1.05081 1.05404 1.07155 1.08155 1.09771 1.10977 1.11202 1.12710 1.15041 1.15823 1.17807 1.18153 1.19861 1.21025 1.22007 1.24085 1.25518 1.26004 1.28553 1.32962 1.33832 1.39419 1.40484 1.45438 1.50386 1.52184 1.53803 1.68140 1.69205 1.81261 22.31129 22.43879 22.44971 22.53330 22.55634 22.56472 22.57297 22.58033 22.59268 22.61070 22.64324 22.67428 22.67934 22.68019 22.68616 22.69580 22.77879 31.54812 41.51469 41.52568 41.55227 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 O O O N 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 -0.341243 -0.211639 -0.436997 -0.063033 -0.147739 -0.140072 -0.485789 -0.483110 -0.467526 -0.488368 0.038857 -0.644896 0.248627 -0.438037 0.509141 -0.333667 -0.446402 -0.363005 -0.224419 -0.239735 -0.242846 0.235804 0.237258 0.224362 0.235381 0.234635 0.217168 0.228976 0.222962 0.228001 0.213676 0.252630 0.230137 0.229344 0.196577 0.265134 0.191465 0.237389 0.232796 0.243689 0.364753 0.226224 0.225063 0.228475 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 O O O N C C C C C C C C C C C C C C C C C -0.341243 -0.211639 -0.072243 -0.063033 0.088064 0.097186 -0.026046 -0.031307 -0.015589 -0.046691 0.291488 0.011162 0.248627 -0.172903 0.509141 0.095186 -0.213606 -0.119316 0.001805 -0.014673 -0.014371 0.00000 -9.92796587e-01 -7.05037122e-01 2.39195168e-01 2.55873464e+02 -1.69561352e+01 1.66559043e+02 7.02902573e+00 1.57388781e+01 1.56461114e+02 -13.1171 -0.0004 0.0002 0.0007 2.5494 7.2616 15.9409 28.3906 41.9365 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2522 28.3044 41.9008 46.7419 56.0523 85.9891 120.6191 129.0708 156.6763 166.1170 190.4775 209.8719 215.7068 241.6580 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