Gaussian 09 GINC-KIMIK2020 CBGUSER 000244472 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.20149999999984 0 1 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,22,20,21,10,18,19,12,16,17,14,3,1,2/E:(11,12)(14,15)/CRV:1.3,2.3,10.3,11.3,12.3,14.3,15.3,18.3,19.3,20.1/rA:50OOO1CCCCCCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s3;s13;s2s14;s2;s17;s17;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11965.inp" -scrdir="/scratch/" chk=000244472.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 000244472 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 12 14 16 17 14 5 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 39 40 15 41 16 42 43 44 45 18 19 20 46 21 47 22 48 22 49 50 1.4645 1.3688 1.4338 1.3933 1.2062 1.5347 1.5346 1.1073 1.1072 1.5347 1.1073 1.1072 1.5347 1.1076 1.1072 1.5343 1.1072 1.1072 1.5328 1.1076 1.1081 1.5358 1.1072 1.1077 1.5247 1.1105 1.1081 1.5005 1.111 1.109 1.105 1.1039 1.3316 1.0919 1.5258 1.0796 1.0798 1.1057 1.1137 1.3961 1.4075 1.3996 1.0897 1.3928 1.087 1.397 1.0902 1.4024 1.0899 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 A89 12 16 5 5 5 6 6 23 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 1 1 1 10 10 39 11 11 15 1 1 3 13 13 42 2 2 2 14 14 44 2 2 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 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 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 17 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 10 39 40 39 40 40 15 41 41 3 16 16 42 43 43 14 44 45 44 45 45 18 19 19 20 46 46 21 47 47 22 48 48 22 49 49 21 50 50 118.3667 119.0163 111.3684 109.8358 109.8494 109.8958 109.935 105.8067 111.4069 109.8745 109.8975 109.8709 109.857 105.7808 111.3603 109.8528 109.8816 109.8631 109.9452 105.7876 111.3646 109.8661 109.8832 109.8872 109.9001 105.7893 111.2025 109.79 109.7225 110.0758 109.9115 106.0061 111.4082 109.9147 109.995 109.9807 109.545 105.8464 110.9318 110.2787 110.4765 109.5132 109.7789 105.7295 111.6162 110.0589 109.7834 108.7875 111.0522 105.3503 109.2198 100.874 108.7674 113.5098 112.8864 110.8195 123.6981 114.8487 121.4483 123.199 107.9786 128.7825 123.9591 123.2015 112.8394 110.9203 111.8191 101.5034 110.5384 111.385 110.3879 125.6751 111.8147 122.5002 117.9914 121.7681 120.1896 118.1636 119.8857 121.9502 120.7507 119.2626 119.9856 120.514 119.6564 119.8294 120.0769 120.0861 119.8361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 17 17 17 16 16 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 37 37 38 38 11 11 41 41 1 1 1 3 3 3 2 2 19 19 2 2 18 18 17 17 46 46 17 17 47 47 18 18 48 48 19 19 49 49 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 12 14 14 16 16 16 17 17 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 39 40 3 16 14 44 45 18 19 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 1 39 40 1 39 40 1 39 40 15 41 15 41 15 41 42 43 42 43 2 44 45 2 44 45 20 46 20 46 21 47 21 47 22 48 22 48 22 49 22 49 21 50 21 50 20 50 20 50 -80.2193 159.9693 43.3846 1.9112 179.7938 83.106 -40.7856 -158.4587 -17.2308 163.9032 179.9954 57.9948 -58.0058 58.0158 -63.9849 -179.9855 -57.966 -179.9666 64.0328 -179.9949 -58.0503 57.9368 -58.0499 63.8947 179.8818 58.0161 179.9607 -64.0522 179.9677 57.9805 -58.0172 -58.0297 179.9832 63.9855 57.9455 -64.0416 179.9606 -179.9351 -57.8701 58.2532 58.1263 -179.8087 -63.6854 -57.9036 64.1614 -179.7153 179.9774 57.809 -58.3511 -58.0477 179.7839 63.6238 57.9721 -64.1963 179.6436 -179.4681 -57.9623 58.5555 58.6329 -179.8613 -63.3435 -57.7665 63.7393 -179.7428 179.7718 -59.3323 56.1878 -58.0979 62.7979 178.318 57.8394 178.7353 -65.7446 -170.1817 -58.4952 68.6872 67.8644 179.5509 -53.2667 -47.799 63.8875 -168.9302 -137.0133 43.7849 101.3525 -77.8494 -14.1504 166.6477 1.0432 -178.9869 -179.8057 0.1641 105.9609 -129.4189 -6.3096 -76.3121 48.3081 171.4173 -179.1704 -1.7636 -0.4187 176.9881 179.1039 -0.6392 0.1961 -179.547 0.1252 179.765 -177.3242 2.3156 0.324 -179.8373 -179.9385 -0.0998 0.3799 -179.9537 -179.2573 0.4091 -0.6106 179.7222 179.551 -0.1163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 11768 LenP2D= 36119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.47D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00200 0.00278 0.00305 0.00308 0.00311 0.00313 0.00333 0.00346 0.00427 0.00773 0.00899 0.01681 0.02007 0.02064 0.02070 0.02095 0.02104 0.02117 0.02122 0.02139 0.02156 0.02262 0.02978 0.02996 0.03240 0.03421 0.03424 0.03428 0.03455 0.03477 0.03537 0.03727 0.04064 0.04237 0.04773 0.04774 0.04778 0.04778 0.04788 0.04831 0.04876 0.05216 0.05405 0.05458 0.06947 0.07253 0.08107 0.08327 0.08349 0.08396 0.08409 0.08415 0.08428 0.09417 0.11622 0.11859 0.12016 0.12184 0.12223 0.12259 0.12270 0.12275 0.12290 0.12830 0.13678 0.14507 0.14965 0.15937 0.15963 0.16000 0.16002 0.16005 0.16014 0.16108 0.20387 0.21612 0.21856 0.21902 0.21910 0.21920 0.21940 0.21956 0.22000 0.22024 0.22175 0.22454 0.23168 0.23620 0.24639 0.25101 0.25844 0.27336 0.28860 0.28990 0.28997 0.29005 0.29024 0.29071 0.29929 0.30113 0.31031 0.32163 0.32372 0.32493 0.32582 0.32716 0.32804 0.32848 0.32851 0.32868 0.32873 0.32889 0.32894 0.32895 0.32899 0.32900 0.32902 0.32933 0.32969 0.33142 0.33187 0.33381 0.34553 0.34707 0.34795 0.34841 0.35128 0.35162 0.35415 0.36012 0.36143 0.37577 0.40747 0.41757 0.43101 0.45713 0.45799 0.46086 0.48634 0.51256 0.53946 0.59550 0.92372 RFO step: Lambda=-8.91917993D-09. 1 2 3 0.00489801 0.00000934 0.00000000 0.00000266 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A87 A88 A89 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 2.83381 2.61547 2.77263 2.67621 2.37107 2.92034 2.91986 2.09788 2.09800 2.92008 2.09796 2.09766 2.92055 2.09715 2.09740 2.91977 2.09783 2.09839 2.92362 2.09769 2.09718 2.93391 2.09755 2.09453 2.89837 2.09051 2.09241 2.86133 2.10017 2.09300 2.08273 2.08841 2.56454 2.08341 2.90095 2.07391 2.07119 2.08820 2.08091 2.67511 2.67609 2.67480 2.06778 2.66282 2.06801 2.66801 2.07084 2.67755 2.07066 2.06931 2.03701 2.06512 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-0.00028 -0.00035 -0.00033 -0.00024 -0.00033 -0.00031 -0.00022 0.00101 0.00097 0.00095 0.00095 0.00092 0.00089 0.00084 0.00081 0.00078 0.00181 0.00165 0.00179 0.00163 0.00171 0.00154 -0.00022 -0.00019 -0.00005 -0.00002 -0.00414 -0.00389 -0.00424 -0.00449 -0.00425 -0.00459 -0.00013 0.00017 0.00012 0.00042 0.00015 0.00021 -0.00008 -0.00002 -0.00005 0.00000 -0.00034 -0.00029 -0.00004 0.00002 -0.00009 -0.00004 -0.00007 -0.00003 -0.00012 -0.00008 0.00011 0.00007 0.00006 0.00002 2.83390 2.61534 2.77247 2.67616 2.37110 2.92033 2.91986 2.09788 2.09801 2.92007 2.09796 2.09766 2.92056 2.09715 2.09739 2.91978 2.09784 2.09838 2.92360 2.09769 2.09718 2.93392 2.09755 2.09452 2.89834 2.09049 2.09241 2.86135 2.10014 2.09300 2.08274 2.08841 2.56452 2.08340 2.90110 2.07392 2.07119 2.08822 2.08093 2.67514 2.67609 2.67480 2.06777 2.66280 2.06802 2.66801 2.07084 2.67755 2.07066 2.06931 2.03701 2.06501 1.97597 1.90599 1.90775 1.90746 1.90799 1.85477 1.97681 1.90625 1.90835 1.90663 1.90753 1.85427 1.97441 1.90773 1.90831 1.90520 1.90869 1.85573 1.97543 1.90792 1.90782 1.90822 1.90632 1.85420 1.96613 1.90745 1.90349 1.91346 1.91166 1.85851 1.96995 1.90809 1.91614 1.90614 1.90351 1.85654 1.94344 1.91307 1.91592 1.90543 1.90725 1.87750 1.96883 1.88843 1.91465 1.90837 1.91774 1.86257 1.94171 1.80405 1.89198 1.95495 1.93976 1.92619 2.19160 2.01698 2.07458 2.17055 1.92985 2.18277 2.12038 2.12493 2.03788 1.97358 1.93965 1.81962 1.89451 1.90755 1.92810 2.17630 1.99788 2.10901 2.07341 2.12301 2.08636 2.08586 2.07356 2.12376 2.11238 2.07562 2.09516 2.10274 2.08344 2.09700 2.08292 2.10052 2.09973 -1.48025 2.70193 0.65768 0.04339 -3.10195 1.37446 -0.76131 -2.83858 -0.13754 3.00241 -3.13283 1.02123 -1.00103 1.02092 -1.10821 -3.13046 -1.00146 -3.13058 1.13035 -3.11659 -0.98985 1.03497 -0.98797 1.13876 -3.11960 1.03536 -3.12110 -1.09627 -3.12181 1.02994 -0.99288 -0.99290 -3.12434 1.13603 1.02911 -1.10233 -3.12515 -3.13327 -1.00177 1.02352 1.02176 -3.12992 -1.10463 -1.00185 1.12964 -3.12825 -3.13460 1.02340 -1.00702 -1.00333 -3.12852 1.12425 1.01881 -1.10637 -3.13679 -3.11369 -1.00349 1.05510 1.04140 -3.13159 -1.07300 -0.99193 1.11827 -3.10632 -3.08268 -0.96920 1.05647 -0.95640 1.15708 -3.10043 1.06582 -3.10388 -1.07821 -3.07246 -1.06301 1.10061 1.09606 3.10551 -1.01406 -0.95301 1.05644 -3.06313 -2.12635 1.00672 2.05473 -1.09538 0.01596 -3.13415 -0.00568 3.13651 -3.13849 0.00370 1.24355 -2.87887 -0.77483 -1.90183 0.25893 2.36298 3.12847 -0.04403 -0.01138 3.09929 -3.13290 0.00333 0.00712 -3.13983 0.00686 3.13945 -3.10448 0.02811 0.00184 3.13942 -3.13423 0.00335 0.00186 3.13897 -3.13063 0.00648 -0.00628 3.13980 3.13936 0.00225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.020396 0.004901 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.421670e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 12 14 16 17 14 5 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 39 40 15 41 16 42 43 44 45 18 19 20 46 21 47 22 48 22 49 50 1.4996 1.384 1.4672 1.4162 1.2547 1.5454 1.5451 1.1102 1.1102 1.5452 1.1102 1.11 1.5455 1.1098 1.1099 1.5451 1.1101 1.1104 1.5471 1.11 1.1098 1.5526 1.11 1.1084 1.5338 1.1063 1.1073 1.5141 1.1114 1.1076 1.1021 1.1051 1.3571 1.1025 1.5351 1.0975 1.096 1.105 1.1012 1.4156 1.4161 1.4154 1.0942 1.4091 1.0943 1.4118 1.0958 1.4169 1.0957 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 A88 A89 12 16 5 5 5 6 6 23 4 4 4 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 1 1 1 10 10 39 11 11 15 1 1 3 13 13 42 2 2 2 14 14 44 2 2 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 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 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 17 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 10 39 40 39 40 40 15 41 41 3 16 16 42 43 43 14 44 45 44 45 45 18 19 19 20 46 46 21 47 47 22 48 48 22 49 49 21 50 50 116.7118 118.3228 113.2123 109.2047 109.308 109.2877 109.3221 106.2704 113.2657 109.2187 109.3406 109.2391 109.2948 106.2411 113.1289 109.302 109.3395 109.1584 109.3601 106.3248 113.1837 109.318 109.3079 109.3355 109.2224 106.2374 112.6485 109.2902 109.0633 109.6359 109.5259 106.4864 112.8708 109.3239 109.7881 109.2128 109.0644 106.3708 111.3594 109.6064 109.7763 109.1687 109.279 107.569 112.8101 108.1967 109.7028 109.3394 109.8799 106.7135 111.2426 103.3699 108.4069 112.0121 111.1368 110.3646 125.5731 115.5613 118.8639 124.3594 110.5669 125.0734 121.4892 121.7458 116.765 113.0523 111.1277 104.2592 108.5628 109.3046 110.4761 124.6906 114.4711 120.8382 118.7976 121.6373 119.5412 119.5096 118.808 121.6816 121.0304 118.9233 120.0444 120.4786 119.3719 120.1491 119.3423 120.3518 120.3053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 12 12 17 17 17 16 16 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 37 37 38 38 11 11 41 41 1 1 1 3 3 3 2 2 19 19 2 2 18 18 17 17 46 46 17 17 47 47 18 18 48 48 19 19 49 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 12 14 14 16 16 16 17 17 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 39 40 3 16 14 44 45 18 19 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 1 39 40 1 39 40 1 39 40 15 41 15 41 15 41 42 43 42 43 2 44 45 2 44 45 20 46 20 46 21 47 21 47 22 48 22 48 22 49 22 49 21 50 21 50 20 50 20 -84.8629 154.7579 37.6241 2.4939 -177.701 78.8624 -43.5049 -162.5273 -7.9839 171.936 -179.5109 58.5018 -57.3635 58.4859 -63.5014 -179.3667 -57.3886 -179.3759 64.7588 -178.5455 -56.6943 59.3174 -56.5887 65.2625 -178.7258 59.34 -178.8087 -62.797 -178.8197 59.0531 -56.845 -56.8438 -178.971 65.1309 59.0073 -63.1198 -179.018 -179.5483 -57.4198 58.6243 58.52 -179.3515 -63.3074 -57.4228 64.7057 -179.2501 -179.6075 58.6303 -57.7027 -57.4902 -179.2523 64.4147 58.3699 -63.3922 -179.7252 -178.402 -57.4999 60.4432 59.6648 -179.4331 -61.4901 -56.8368 64.0653 -177.9917 -176.6021 -55.5097 60.5474 -54.7773 66.3151 -177.6278 61.0863 -177.8214 -61.7643 -176.0968 -60.9618 63.0057 62.7451 177.8801 -58.1524 -54.6518 60.4832 -175.5493 -121.9348 57.5862 117.625 -62.8539 0.8168 -179.6622 -0.3128 179.7199 -179.8194 0.2134 71.487 -164.7243 -44.1518 -108.7096 15.0791 135.6516 179.2559 -2.5326 -0.6591 177.5524 -179.5107 0.1788 0.4126 -179.8979 0.3957 179.877 -177.8541 1.6272 0.1074 179.8745 -179.5728 0.1943 0.1105 179.8511 -179.365 0.3756 -0.3657 179.8936 179.869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,22,20,21,10,18,19,12,16,17,14,3,1,2/E:(11,12)(14,15)/CRV:1.3,2.3,10.3,11.3,12.3,14.3,15.3,18.3,19.3,20.1/rA:50OOO1CCCCCCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s3;s13;s2s14;s2;s17;s17;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.240457 0.000000 2.266379 3.143940 0.000000 6.286708 9.365698 6.717578 0.000000 7.496174 10.498510 7.785421 1.534668 0.000000 4.962879 7.985354 5.381031 1.534605 2.535044 0.000000 8.804621 11.857796 9.122374 2.535686 1.534679 3.900153 0.000000 3.793145 6.905927 4.460495 2.534952 3.899736 1.534704 5.070638 0.000000 10.030049 13.019797 10.252689 3.899839 2.534753 5.069796 1.534310 6.396283 0.000000 2.437075 5.496079 3.189546 3.896323 5.066103 2.531060 6.393235 1.532780 7.600855 0.000000 11.331000 14.365656 11.583637 5.071996 3.900969 6.397877 2.536310 7.606948 1.535769 8.912585 0.000000 1.464457 4.541690 2.739542 5.053642 6.379881 3.883343 7.589323 2.518704 8.898080 1.524678 10.125631 0.000000 12.540911 15.523900 12.725540 6.370097 5.046283 7.581312 3.871286 8.889028 2.511586 10.112367 1.500534 11.398670 0.000000 1.368764 2.438490 1.206208 6.961827 8.073778 5.571873 9.436238 4.555737 10.591116 3.127498 11.936887 2.433695 13.093547 0.000000 13.616725 16.654933 13.919240 7.440870 6.164639 8.683995 4.937289 9.959959 3.667230 11.206406 2.498397 12.469854 1.331613 14.234607 0.000000 2.343248 1.433824 2.467498 8.282601 9.326886 6.838538 10.736037 5.899557 11.834605 4.406865 13.220975 3.733071 14.331235 1.525795 15.451988 0.000000 4.278485 1.393287 3.424490 10.061111 11.150725 8.691987 12.508076 7.672430 13.637111 6.297814 14.985065 5.426780 16.117973 3.185128 17.299177 2.436212 0.000000 4.598370 2.481802 3.064151 9.749663 10.735631 8.386731 12.099930 7.521134 13.153498 6.189910 14.513208 5.565198 15.589528 3.286841 16.814312 2.927342 1.396146 0.000000 5.423598 2.319454 4.748472 11.338997 12.478298 10.002199 13.808585 8.907144 14.973858 7.569195 16.299015 6.564063 17.459495 4.473200 18.635229 3.640016 1.407523 2.458060 0.000000 5.948756 3.717192 4.239659 10.813317 11.759671 9.497768 13.093742 8.676032 14.114423 7.418028 15.454375 6.819264 16.504440 4.635129 17.759484 4.314867 2.396351 1.399642 2.809757 0.000000 6.594124 3.609299 5.560597 12.242262 13.344616 10.927653 14.662144 9.881094 15.798390 8.583029 17.116116 7.640278 18.253897 5.524867 19.465414 4.817332 2.402383 2.815502 1.392764 2.425299 0.000000 6.821837 4.155641 5.357288 12.008760 13.020686 10.706555 14.337240 9.784193 15.404267 8.522731 16.726577 7.757219 17.810716 5.596375 19.058239 5.091574 2.769381 2.431060 2.426952 1.396986 1.402423 0.000000 6.502895 9.484557 6.711007 1.107310 2.175916 2.176629 2.766482 2.766753 4.193822 4.192013 5.191177 5.172378 6.552505 7.094691 7.662486 8.510468 10.081877 9.717062 11.324621 10.697910 12.153007 11.872780 0.000000 6.441614 9.628616 7.200490 1.107152 2.175971 2.177014 2.766233 2.767030 4.193388 4.191755 5.190863 5.176670 6.550591 7.297283 7.484272 8.576061 10.435617 10.261213 11.665978 11.386787 12.645573 12.524238 1.766298 0.000000 7.605096 10.432894 7.583351 2.176378 1.107266 2.766114 2.176343 4.193841 2.766092 5.185448 4.194947 6.561913 5.170235 8.001220 6.399394 9.255413 10.967366 10.422876 12.321041 11.365660 13.102055 12.669381 2.539180 3.093234 0.000000 7.552953 10.564128 8.019806 2.176647 1.107231 2.766546 2.176138 4.194328 2.765191 5.185407 4.194493 6.565569 5.167581 8.181482 6.184732 9.315815 11.293453 10.931922 12.635590 12.016258 13.560237 13.281805 3.093427 2.539942 1.766024 0.000000 5.126469 7.899328 5.084528 2.176324 2.766351 1.107638 4.194124 2.176544 5.189185 2.762854 6.580987 4.176065 7.664166 5.466657 8.852029 6.741305 8.455787 7.982689 9.805586 9.005435 10.630260 10.276541 2.539283 3.094093 2.534707 3.090211 0.000000 5.048467 8.071544 5.714791 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5.369347 5.681385 6.096565 8.778435 8.775688 9.455326 9.442075 6.921990 6.905235 11.188595 11.188954 6.498038 6.503769 12.008736 12.006581 4.442897 4.421372 13.630694 13.678799 4.526306 4.524064 14.621847 15.739322 16.418375 1.812453 0.000000 3.974892 2.805645 2.468670 9.203933 10.346860 7.948955 11.633493 6.876091 12.810680 5.702995 14.113193 4.819260 15.271851 2.738408 16.465806 2.642347 2.196880 1.094224 3.461747 2.174417 3.929560 3.445114 9.032614 9.664892 10.099323 10.661276 7.636005 8.356109 12.010466 11.499782 7.467484 6.644081 12.606090 13.073797 5.268253 6.258830 13.971608 14.450205 5.573690 4.403479 15.177654 16.713290 17.290243 2.272915 3.729501 0.000000 5.172814 2.551540 5.682688 11.460058 12.780702 10.209589 14.040435 8.881471 15.353992 7.651436 16.620580 6.337223 17.899652 4.897234 18.946797 4.010174 2.167154 3.442693 1.094346 3.917576 2.191558 3.454894 11.484032 11.539700 12.852666 12.896618 10.307793 10.345134 14.113008 14.054682 8.972722 8.925727 15.410008 15.464971 7.785866 7.809708 16.592494 16.706016 6.387224 6.354372 18.022192 18.977981 19.859422 4.450286 4.428686 4.353660 0.000000 6.218744 4.667875 4.707513 11.069083 12.255665 9.975781 13.416850 8.840330 14.629206 7.873670 15.831215 6.864846 17.014379 5.123712 18.256849 4.995379 3.426604 2.169029 3.919323 1.095841 3.437522 2.177938 10.711732 11.526670 11.977711 12.706428 9.648886 10.525537 13.809004 13.124599 9.388024 8.389077 14.388153 15.016463 7.468510 8.556568 15.553070 16.194117 7.499964 6.208464 16.884038 18.527916 19.089343 4.585470 6.064245 2.485099 5.013318 0.000000 7.060722 4.549387 6.965538 13.008360 14.374655 11.863189 15.551585 10.480954 16.904335 9.392158 18.102577 8.011524 19.409617 6.554729 20.525113 5.863674 3.431541 3.931633 2.168143 3.437354 1.095747 2.183531 12.845307 13.140315 14.381331 14.641068 11.884326 12.176162 15.672853 15.410410 10.627993 10.290565 16.902783 17.145103 9.427010 9.763922 17.941809 18.235428 8.128823 7.717293 19.483429 20.596262 21.447643 6.001680 6.550460 5.025259 2.521402 4.347642 0.000000 7.479733 5.332152 6.596514 12.844887 14.150182 11.770012 15.280078 10.471432 16.585280 9.491195 17.750966 8.235236 19.012344 6.647461 20.215506 6.236748 3.920370 3.452290 3.445210 2.180558 2.184613 1.095030 12.513760 13.142771 14.003300 14.563993 11.609619 12.260278 15.544169 15.000579 10.815209 10.069712 16.450621 16.950316 9.303571 10.080047 17.475436 18.009690 8.601863 7.666391 18.970858 20.396648 21.100108 6.055741 7.182259 4.345876 4.363459 2.513841 2.519801 0.000000 1.1573527 0.0436915 0.0431440 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= 244 244 244 244 244 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 11670 LenP2D= 35868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.93D-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= 243 243 243 243 243 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -964.664727069121 -964.741062791254 -0.076335722133 -965.007317490394 -0.266254699141 -963.822996590442 1.184320899953 -965.031195162496 -1.208198572054 -965.160176874968 -0.128981712472 -965.162239056891 -0.002062181923 -965.162774734802 -0.000535677911 -965.162946205580 -0.000171470779 -965.162957095608 -0.000010890028 -965.162881119352 0.000075976257 -965.162880997093 0.000000122259 -965.162881383369 -0.000000386276 -965.162881410445 -0.000000027076 -965.162881447312 -0.000000036867 -965.162881448641 -0.000000001329 -965.162881448631 0.000000000010 -965.162881448721 -0.000000000090 -965.162881449 18 9.611799738898e+02 -5.388039905645e+03 1.891688909209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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. -7.12535498e-01 8.51731321e-02 -3.24000202e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 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 1 1 1 1 1 0.008624397 0.013298374 -0.014740651 0.005665900 0.007161247 -0.000106873 -0.009681846 -0.040692690 0.059300842 0.000868587 -0.005103097 -0.003171354 -0.000799810 0.005068748 0.003235980 -0.000232960 0.004254142 0.003228714 0.000509988 -0.005122053 -0.003085102 0.000908065 -0.002910446 -0.001228380 0.000012157 0.003643445 0.001820130 0.000096764 -0.002191002 0.002404286 0.000441229 0.002483835 0.002446393 -0.000659940 0.004944045 -0.002795037 0.015154440 0.002477059 0.006513606 0.008084797 0.027733913 -0.056761313 -0.022810465 -0.001320019 -0.007578138 -0.003765205 0.004693697 -0.015151808 0.007605485 0.012141174 -0.003856969 -0.008192729 -0.005574253 -0.001820968 0.000728655 -0.001394997 0.002618069 -0.001567725 -0.008787568 0.004065788 0.011216037 0.003298396 0.001945992 0.006626033 -0.005634715 0.006857658 0.000402572 -0.001055617 0.001511328 -0.000356050 0.000997726 -0.001724257 0.000355939 -0.000897626 0.001686063 -0.000365719 0.001062808 -0.001565551 0.000342343 -0.000488968 0.001543032 -0.000286923 0.001185519 -0.001554242 -0.000409964 0.000899762 -0.001654117 0.000270374 -0.001005623 0.001778783 -0.000447422 0.000790707 -0.001414352 -0.000108842 -0.000890844 0.000951288 0.000390880 -0.001085991 0.001664650 -0.000294271 0.001033383 -0.000696705 -0.000810335 0.003074736 0.001267167 -0.000180430 0.003458894 -0.000059411 0.003197872 -0.001155293 0.000658281 -0.001243289 -0.001567298 -0.000807261 -0.006302994 -0.001101388 0.004432174 -0.002726955 -0.000237209 0.001710337 -0.001408400 -0.006757515 0.000317086 0.001951229 0.013733532 -0.000069824 -0.006697882 -0.011219322 -0.001799554 -0.000184637 -0.001845035 0.000634810 -0.008293601 -0.008407177 0.005979048 -0.001587175 0.000278013 0.000028665 -0.000099344 0.003495103 -0.002823481 -0.001271770 -0.003084987 0.001768692 0.003996528 0.001165850 0.000511023 0.003336412 -0.002843374 0.003585458 0.059300842 0.009216260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -965.178334904560 -965.178346257189 -0.000011352629 -965.178346206135 0.000000051054 -965.178346300057 -0.000000093923 -965.178346307952 -0.000000007894 -965.178346312074 -0.000000004123 -965.178346312300 -0.000000000226 -965.178346312299 0.000000000001 -965.178346312 8 9.601745498600e+02 -5.351726906990e+03 1.874107735849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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 -18.815622 -18.797954 -18.773063 -10.038254 -9.972553 -9.963300 -9.959207 -9.905739 -9.905640 -9.902940 -9.902047 -9.902025 -9.901523 -9.900465 -9.899236 -9.894598 -9.893833 -9.890957 -9.890865 -9.889568 -9.889464 -9.887506 -1.019025 -0.970137 -0.940858 -0.772049 -0.741481 -0.730712 -0.713845 -0.700008 -0.680369 -0.674147 -0.656841 -0.641163 -0.611494 -0.576005 -0.549995 -0.542296 -0.535681 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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 O 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 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13242 0.85926 0.95444 0.89280 1.08929 1.12836 1.19435 0.29276 0.27956 0.40635 1.13236 0.85932 0.94673 0.91184 1.08338 1.18177 1.15604 0.28329 0.37090 0.33493 1.13254 0.85915 0.97596 0.86121 1.20588 1.11444 1.05275 0.40326 0.31794 0.32075 1.17431 0.81421 0.72354 0.61967 0.86021 0.90288 0.88878 0.05312 0.18570 0.16088 1.17431 0.81421 0.72350 0.62008 0.85954 0.90242 0.88981 0.05321 0.18328 0.16457 1.17431 0.81421 0.72363 0.62110 0.85720 0.90503 0.88961 0.05029 0.18798 0.16018 1.17431 0.81422 0.72380 0.61866 0.86026 0.90211 0.88950 0.05054 0.18352 0.15638 1.17430 0.81423 0.72250 0.62674 0.85522 0.90766 0.89050 0.05224 0.17968 0.15208 1.17432 0.81423 0.72527 0.61652 0.85203 0.90291 0.89266 0.04224 0.18669 0.17475 1.17428 0.81422 0.72579 0.61462 0.84965 0.92296 0.89612 0.03970 0.19407 0.14955 1.17429 0.81421 0.72624 0.64936 0.86716 0.90647 0.89453 0.08673 0.16931 0.16833 1.17445 0.81410 0.74883 0.63413 0.74968 0.96285 0.85950 0.04161 0.19631 0.13762 1.17452 0.81412 0.76244 0.44638 0.89151 0.91747 0.75058 0.00841 0.07054 0.19901 1.17465 0.81397 0.81147 0.23204 0.84017 0.78888 0.80613 0.07796 0.07212 0.10882 1.17446 0.81429 0.75425 0.58505 0.90774 0.92508 0.77553 0.16167 0.21857 0.28127 1.17435 0.81410 0.74269 0.68200 0.78445 0.90849 0.91769 0.06682 0.17064 0.16405 1.17449 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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 O O O 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 H H H H H -0.229578 -0.260542 -0.243880 -0.383303 -0.384929 -0.383559 -0.373302 -0.375162 -0.381624 -0.380973 -0.456631 -0.319075 -0.034998 0.273790 -0.597918 -0.425258 0.362362 -0.355154 -0.377614 -0.227597 -0.194750 -0.257042 0.195180 0.194839 0.194351 0.196348 0.199703 0.196839 0.196252 0.190894 0.194563 0.200552 0.195065 0.212452 0.233850 0.211263 0.198252 0.205358 0.230821 0.232327 0.212083 0.217193 0.213954 0.226609 0.251264 0.275292 0.250792 0.225659 0.227349 0.227633 0.00000 -5.67095388e-01 1.54064560e-01 -7.68235049e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4414 0.3916 -0.1953 1.5064 -145.5192 -132.2893 -132.2774 -1.5769 3.3784 0.6950 -8.8239 4.4060 4.4179 -1.5769 3.3784 0.6950 320.8227 46.8713 -2.2994 36.2209 29.4953 33.0073 83.1287 3.6349 6.6978 -0.7103 -32542.2030 -650.8792 -790.0236 117.0482 889.3140 -61.6858 69.8105 11.8005 69.7241 -5092.1009 -5474.7573 -242.7099 -31.0480 32.8444 -104.4240 0 -965.1783463 7.3E-9 5.252E-6 -6.5603715,3.2757592,3.2846123,-1.1723509,2.5117848,0.5167315 C01 [X(C19H28O3)] -0.5670954 0.1540646 -0.0768235 @ 0.000009481 0.000015629 0.000008389 0.000008604 -0.000007277 -0.000008222 -0.000004615 -0.000005278 0.000003149 0.000002221 0.000001564 0.000001430 -0.000002219 0.000001422 -0.000004191 -0.000004160 -0.000000670 -0.000003593 0.000003399 0.000001846 0.000001871 0.000008199 0.000003839 0.000003860 -0.000003166 0.000003449 -0.000010097 -0.000002557 -0.000007725 -0.000004661 0.000005678 0.000010875 0.000006405 -0.000007247 -0.000010698 -0.000002179 -0.000003255 -0.000000264 -0.000006037 -0.000009981 -0.000010682 -0.000002509 0.000007267 0.000000541 -0.000008592 0.000018976 0.000019686 0.000007363 -0.000013668 -0.000000599 0.000002286 0.000005200 -0.000007682 0.000004183 0.000003183 -0.000005957 0.000010231 -0.000000600 -0.000009199 -0.000004675 0.000000373 -0.000005715 -0.000002626 -0.000003445 -0.000006874 0.000002628 -0.000001075 -0.000002079 0.000000342 0.000000909 0.000001891 0.000001345 0.000000497 0.000002317 -0.000002922 -0.000000473 0.000003984 -0.000000804 0.000000149 0.000002194 -0.000001219 0.000001196 0.000003461 0.000001436 0.000000739 0.000003091 0.000000121 -0.000001074 -0.000001254 -0.000001913 0.000000848 0.000001026 0.000002447 -0.000002115 -0.000001894 0.000002625 -0.000000897 0.000002950 -0.000004047 0.000000348 0.000005833 -0.000001766 -0.000002912 0.000003886 0.000001265 0.000001661 0.000005034 0.000002453 0.000000228 -0.000003445 -0.000007506 -0.000001911 0.000002139 -0.000000127 -0.000001164 -0.000000956 0.000005078 0.000003105 -0.000001718 0.000002197 -0.000004806 0.000003361 -0.000002213 -0.000000261 0.000007757 -0.000000293 -0.000001336 0.000007484 -0.000005961 -0.000003058 -0.000002758 -0.000001926 -0.000003544 0.000003456 0.000004734 0.000001331 -0.000000753 0.000001922 -0.000000220 -0.000001486 0.000005075 -0.000001749 -0.000007276 -0.000001591 -0.000000167 -0.000007398 0.000004778 -0.000001916 -0.000009079 0.000002056 276.20149999999984 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,22,20,21,10,18,19,12,16,17,14,3,1,2/E:(11,12)(14,15)/CRV:1.3,2.3,10.3,11.3,12.3,14.3,15.3,18.3,19.3,20.1/rA:50OOO1CCCCCCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s3;s13;s2s14;s2;s17;s17;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000244472 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,22,20,21,10,18,19,12,16,17,14,3,1,2/E:(11,12)(14,15)/CRV:1.3,2.3,10.3,11.3,12.3,14.3,15.3,18.3,19.3,20.1/rA:50OOO1CCCCCCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s3;s13;s2s14;s2;s17;s17;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28603.inp" -scrdir="/scratch/" chk=000244472-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 000244472 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 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000154 0.000042 0.082401 0.024390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.256479e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1552.2663220975 276 640 276 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,22,20,21,10,18,19,12,16,17,14,3,1,2/E:(11,12)(14,15)/CRV:1.3,2.3,10.3,11.3,12.3,14.3,15.3,18.3,19.3,20.1/rA:50OOO1CCCCCCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s3;s13;s2s14;s2;s17;s17;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.021471 0.000000 2.334543 3.432049 0.000000 6.418928 9.392107 6.794208 0.000000 7.656869 10.601399 7.908506 1.545376 0.000000 5.076624 8.030010 5.494270 1.545124 2.580280 0.000000 8.984913 11.950326 9.232731 2.581166 1.545237 3.963218 0.000000 3.875638 6.851257 4.507055 2.579135 3.962043 1.545488 5.160246 0.000000 10.236523 13.174730 10.398299 3.962838 2.579698 5.159949 1.545075 6.505200 0.000000 2.503562 5.470160 3.325379 3.958235 5.153839 2.573627 6.501765 1.547111 7.733418 0.000000 11.558312 14.516636 11.729723 5.162267 3.965837 6.509012 2.581145 7.741252 1.552557 9.067408 0.000000 1.499588 4.388047 2.783357 5.123536 6.471349 3.929688 7.704507 2.544492 9.034348 1.533752 10.285336 0.000000 12.789775 15.721636 12.885762 6.476318 5.133651 7.713540 3.930600 9.039728 2.554561 10.286643 1.514148 11.575553 0.000000 1.384046 2.504634 1.254716 7.073463 8.228597 5.694084 9.592676 4.619384 10.782242 3.228659 12.137164 2.455654 13.314583 0.000000 13.825401 16.786481 14.053978 7.526460 6.197289 8.762468 4.990064 10.085338 3.657843 11.329488 2.554431 12.619975 1.357093 14.418217 0.000000 2.401033 1.467211 2.478811 8.469947 9.564107 7.032702 10.974776 6.028562 12.113985 4.555157 13.508585 3.801860 14.646324 1.535116 15.724554 0.000000 3.961565 1.416191 3.746138 10.092237 11.346538 8.806002 12.640043 7.563877 13.898992 6.298023 15.197293 5.111699 16.425628 3.221470 17.541899 2.475870 0.000000 4.351086 2.508295 3.326208 9.951876 11.164738 8.713083 12.430767 7.534332 13.659410 6.358432 14.940784 5.285969 16.140762 3.303639 17.316930 2.925751 1.415606 0.000000 5.028846 2.381702 5.099002 11.205071 12.517718 9.966231 13.770839 8.646867 15.076922 7.437880 16.339749 6.134498 17.608403 4.515851 18.703825 3.729616 1.416124 2.462641 0.000000 5.648498 3.770028 4.494180 10.974340 12.210477 9.823796 13.409054 8.615957 14.657652 7.558949 15.885114 6.439391 17.099374 4.644875 18.305703 4.336757 2.436773 1.415444 2.823517 0.000000 6.177796 3.687746 5.915036 12.107879 13.443528 10.936662 14.644483 9.591237 15.970803 8.475247 17.191232 7.142381 18.474331 5.563222 19.606402 4.909571 2.440654 2.835902 1.409103 2.441608 0.000000 6.450490 4.237512 5.673518 12.010933 13.310510 10.881450 14.484480 9.586960 15.783157 8.538557 16.985411 7.285567 18.242136 5.626057 19.426273 5.162622 2.825340 2.461118 2.453270 1.411848 1.416897 0.000000 6.598841 9.487938 6.712604 1.110150 2.179286 2.180142 2.813088 2.796902 4.246572 4.243531 5.279367 5.224649 6.638589 7.144840 7.772234 8.616275 10.043752 9.784181 11.146924 10.698770 11.942711 11.744718 0.000000 6.596906 9.606121 7.290805 1.110213 2.180674 2.180636 2.806147 2.819055 4.254913 4.253573 5.278427 5.258050 6.668006 7.428736 7.589146 8.801007 10.345533 10.325583 11.368126 11.354313 12.296726 12.299814 1.776410 0.000000 7.743942 10.583154 7.693191 2.179500 1.110193 2.812369 2.179643 4.244574 2.799017 5.270255 4.250917 6.641837 5.233881 8.137163 6.404840 9.457115 11.279455 10.986906 12.516907 12.009626 13.407498 13.182094 2.529330 3.095536 0.000000 7.735163 10.681405 8.194747 2.180965 1.110036 2.805308 2.180249 4.255782 2.816791 5.270996 4.258843 6.663361 5.277294 8.379289 6.187767 9.616194 11.542286 11.465115 12.708535 12.591639 13.718890 13.674223 3.095510 2.541203 1.775961 0.000000 5.211682 8.011490 5.190137 2.180041 2.799323 1.109764 4.247191 2.178498 5.264686 2.802071 6.681661 4.213473 7.773087 5.567539 8.901215 6.889585 8.729033 8.496376 9.975453 9.588038 10.905293 10.739115 2.543365 3.095806 2.573834 3.110142 0.000000 5.187113 8.130722 5.902202 2.180626 2.820518 1.109896 4.256417 2.181211 5.293008 2.796617 6.698251 4.228109 7.819992 5.909186 8.763922 7.103361 9.052551 9.093808 10.197737 10.292398 11.266599 11.319283 3.095884 2.527801 3.156446 2.589258 1.776477 0.000000 9.118299 12.124840 9.611803 2.819290 2.180615 4.255309 1.110124 5.292493 2.180699 6.690581 2.804175 7.802420 4.231903 9.863475 5.074032 11.236318 12.851189 12.741356 13.912464 13.733067 14.811455 14.736625 3.153882 2.587711 3.095596 2.529372 4.785473 4.441635 0.000000 9.110326 12.023250 9.174173 2.801962 2.180705 4.248897 1.110421 5.265923 2.179454 6.675959 2.809463 7.766126 4.199864 9.644712 5.357542 11.088014 12.599032 12.296570 13.719490 13.184016 14.504276 14.262247 2.576305 3.113679 2.542297 3.096142 4.449068 4.788055 1.776170 0.000000 4.154761 7.133514 5.212507 2.803467 4.254325 2.180417 5.277503 1.110048 6.692387 2.186315 7.822238 2.787315 9.183559 5.137341 10.139659 6.480069 7.886024 8.006359 8.843741 9.077233 9.812383 9.928331 3.107219 2.586654 4.783398 4.462424 3.094378 2.540807 5.174292 5.433171 0.000000 4.178364 6.989645 4.380279 2.809255 4.241524 2.177273 5.275641 1.109778 6.672557 2.184692 7.813345 2.762900 9.146849 4.730769 10.261949 6.234146 7.506480 7.314542 8.582396 8.265665 9.392565 9.258588 2.569033 3.154591 4.418340 4.781841 2.524677 3.094014 5.480447 5.145260 1.778487 0.000000 10.300379 13.158052 10.231508 4.248433 2.814207 5.280964 2.180439 6.678146 1.109976 7.810921 2.185562 9.153890 2.762849 10.710513 4.012749 12.029200 13.839868 13.508509 15.071191 14.482849 15.933545 15.666717 4.427782 4.786698 2.575974 3.154066 5.149786 5.485857 3.096247 2.530191 7.037569 6.779153 0.000000 10.308169 13.251177 10.625530 4.263102 2.813591 5.286382 2.185240 6.701599 1.108376 7.823944 2.182446 9.186839 2.808837 10.907752 3.623395 12.164993 14.070746 13.915426 15.248767 14.985868 16.215931 16.101931 4.791944 4.468111 3.119205 2.595377 5.441162 5.184610 2.544745 3.098293 6.843845 7.040683 1.775966 0.000000 2.768196 5.445148 2.805683 4.246979 5.264593 2.800096 6.678190 2.183105 7.801519 1.106251 9.191276 2.165737 10.329429 3.004517 11.433961 4.331349 6.196242 6.067699 7.456359 7.261560 8.443245 8.367346 4.446716 4.787141 5.145463 5.432873 2.571702 3.112009 7.038505 6.808037 3.099717 2.543077 7.721330 7.924300 0.000000 2.705961 5.604825 3.971282 4.261057 5.300885 2.826397 6.701532 2.186044 7.845008 1.107258 9.222325 2.167911 10.388628 3.594123 11.350788 4.662522 6.626260 6.865187 7.727385 8.151693 8.879400 9.077288 4.790590 4.444917 5.491850 5.183548 3.162513 2.594331 6.820679 7.046643 2.530768 3.100705 7.978354 7.778836 1.785860 0.000000 11.617976 14.540067 11.651801 5.236624 4.223101 6.651478 2.773026 7.772070 2.173292 9.156116 1.111359 10.291404 2.154600 12.143924 3.244895 13.567221 15.126752 14.795538 16.257901 15.662059 17.033669 16.760423 5.117000 5.402456 4.427447 4.765137 6.783116 7.014125 3.082321 2.540736 7.883492 7.685886 2.540455 3.088294 9.253843 9.439605 0.000000 11.683161 14.681572 12.053320 5.309985 4.269699 6.709750 2.834987 7.854289 2.190116 9.223862 1.107566 10.383013 2.158677 12.373279 2.681020 13.740324 15.397539 15.225887 16.484698 16.187855 17.361626 17.230242 5.500909 5.191875 4.798657 4.452310 7.053115 6.829204 2.604184 3.170535 7.778388 7.982720 3.101554 2.527061 9.475102 9.324355 1.780393 0.000000 2.056164 4.743897 3.781934 5.302306 6.716741 4.274697 7.849197 2.827113 9.235475 2.198688 10.413693 1.102134 11.755123 3.274841 12.731657 4.422155 5.504455 5.874474 6.333151 6.981127 7.363234 7.660986 5.456352 5.202993 7.056183 6.859278 4.798459 4.477964 7.790522 7.944483 2.616411 3.136583 9.481737 9.356476 3.099397 2.536020 10.441975 10.394490 0.000000 2.125251 4.538593 2.491377 5.296867 6.688769 4.255855 7.834631 2.831789 9.200120 2.190012 10.391278 1.105138 11.704867 2.584328 12.809683 4.045423 4.963151 4.897013 5.991589 5.898843 6.823616 6.792850 5.163784 5.512356 6.783845 7.049598 4.419366 4.794574 7.992966 7.739669 3.191018 2.595091 9.263084 9.478719 2.507390 3.095667 10.280093 10.539243 1.812110 0.000000 12.916079 15.782868 12.829051 6.731757 5.334672 7.872163 4.298332 9.240972 2.868538 10.421011 2.224566 11.744467 1.102493 13.332995 2.121721 14.651800 16.451586 16.089951 17.678865 17.026310 18.517753 18.217583 6.833721 7.090713 5.201425 5.538540 7.775098 8.025767 4.834953 4.469711 9.510867 9.301868 2.625614 3.202548 10.346419 10.563477 2.587813 3.121870 12.022820 11.830724 0.000000 13.891961 16.887817 14.285997 7.605660 6.381447 8.885665 5.120643 10.140706 3.984051 11.421315 2.826700 12.662855 2.145234 14.578397 1.097465 15.884244 17.672494 17.520135 18.786342 18.524391 19.710465 19.595007 7.899536 7.507361 6.765559 6.311267 9.156200 8.839795 4.962996 5.546417 10.074905 10.358393 4.585881 3.860625 11.629436 11.401816 3.557106 2.495095 12.679528 12.891892 3.111169 0.000000 14.716558 17.652920 14.884294 8.476413 7.088836 9.653587 5.961329 11.021387 4.544509 12.218929 3.550107 13.546824 2.146668 15.267799 1.096026 16.549682 18.416481 18.167746 19.604949 19.161357 20.512333 20.310221 8.728984 8.595981 7.195546 7.038468 9.721878 9.626867 6.119001 6.321942 11.122099 11.206677 4.723879 4.444307 12.269324 12.220316 4.165306 3.773891 13.696649 13.742231 2.466207 1.867904 0.000000 3.320711 2.131335 2.622132 8.977848 9.986435 7.529217 11.417257 6.642208 12.489948 5.186542 13.907393 4.595588 14.988793 2.158173 16.104251 1.105028 2.681605 2.732862 3.995537 4.067367 4.997260 5.034628 9.079508 9.419823 9.761250 10.068125 7.231073 7.641297 11.771905 11.499700 7.223325 6.775494 12.310184 12.562955 4.744740 5.354702 13.944779 14.217696 5.345890 4.702507 14.915163 16.332946 16.889455 0.000000 2.552784 2.039897 3.244378 8.493102 9.517297 7.007903 10.966750 6.111406 12.055673 4.580167 13.482717 4.016034 14.586448 2.164909 15.608033 1.101169 3.322811 3.973555 4.391389 5.369348 5.681385 6.096565 8.778435 8.775688 9.455327 9.442076 6.921991 6.905234 11.188596 11.188955 6.498039 6.503769 12.008737 12.006581 4.442898 4.421372 13.630695 13.678800 4.526306 4.524064 14.621847 15.739323 16.418375 1.812454 0.000000 3.974892 2.805646 2.468670 9.203933 10.346860 7.948956 11.633493 6.876091 12.810681 5.702996 14.113193 4.819260 15.271851 2.738409 16.465806 2.642348 2.196881 1.094225 3.461747 2.174417 3.929560 3.445114 9.032614 9.664892 10.099323 10.661276 7.636005 8.356109 12.010467 11.499782 7.467485 6.644081 12.606090 13.073797 5.268253 6.258831 13.971608 14.450205 5.573690 4.403479 15.177653 16.713290 17.290242 2.272915 3.729502 0.000000 5.172815 2.551540 5.682688 11.460058 12.780703 10.209590 14.040435 8.881471 15.353993 7.651437 16.620580 6.337224 17.899653 4.897234 18.946798 4.010174 2.167154 3.442692 1.094347 3.917576 2.191558 3.454894 11.484032 11.539700 12.852667 12.896619 10.307793 10.345134 14.113009 14.054682 8.972722 8.925728 15.410008 15.464971 7.785866 7.809708 16.592495 16.706016 6.387224 6.354372 18.022191 18.977981 19.859422 4.450286 4.428685 4.353661 0.000000 6.218743 4.667875 4.707513 11.069083 12.255665 9.975781 13.416850 8.840329 14.629206 7.873670 15.831215 6.864846 17.014380 5.123713 18.256850 4.995379 3.426604 2.169029 3.919322 1.095840 3.437522 2.177938 10.711732 11.526671 11.977712 12.706428 9.648887 10.525537 13.809005 13.124600 9.388025 8.389077 14.388154 15.016463 7.468510 8.556568 15.553071 16.194117 7.499964 6.208464 16.884037 18.527917 19.089343 4.585470 6.064245 2.485099 5.013318 0.000000 7.060722 4.549386 6.965538 13.008359 14.374655 11.863188 15.551585 10.480953 16.904335 9.392158 18.102576 8.011523 19.409617 6.554728 20.525113 5.863673 3.431540 3.931633 2.168142 3.437354 1.095746 2.183531 12.845306 13.140315 14.381331 14.641068 11.884326 12.176161 15.672852 15.410410 10.627993 10.290565 16.902782 17.145102 9.427010 9.763922 17.941809 18.235428 8.128822 7.717293 19.483428 20.596262 21.447642 6.001679 6.550459 5.025259 2.521402 4.347642 0.000000 7.479732 5.332152 6.596514 12.844886 14.150182 11.770012 15.280077 10.471432 16.585280 9.491195 17.750966 8.235236 19.012344 6.647461 20.215506 6.236748 3.920370 3.452290 3.445210 2.180558 2.184613 1.095030 12.513759 13.142771 14.003300 14.563993 11.609619 12.260277 15.544168 15.000579 10.815210 10.069712 16.450621 16.950315 9.303571 10.080047 17.475436 18.009691 8.601862 7.666391 18.970857 20.396648 21.100108 6.055741 7.182259 4.345876 4.363459 2.513840 2.519801 0.000000 C19H28O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:15,13,11,9,7,5,4,6,8,22,20,21,10,18,19,12,16,17,14,3,1,2/E:(11,12)(14,15)/CRV:1.3,2.3,10.3,11.3,12.3,14.3,15.3,18.3,19.3,20.1/rA:50OOO1CCCCCCCCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s11;s1s3;s13;s2s14;s2;s17;s17;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1573529 0.0436915 0.0431440 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= 17766 NPrTT= 88956 LenC2= 11670 LenP2D= 35868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.93D-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= 243 243 243 243 243 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -964.700394943571 -964.724756769302 -0.024361825730 -964.966212603202 -0.241455833901 -964.170329693542 0.795882909660 -965.106936361876 -0.936606668334 -965.173592017456 -0.066655655580 -965.178239273946 -0.004647256490 -965.178412241408 -0.000172967462 -965.178442928825 -0.000030687417 -965.178248575258 0.000194353567 -965.178246740976 0.000001834283 -965.178249040336 -0.000002299360 -965.178249012853 0.000000027484 -965.178249076966 -0.000000064113 -965.178249081133 -0.000000004168 -965.178249081166 -0.000000000032 -965.178249081235 -0.000000000069 -965.178249081 17 9.601748278293e+02 -5.351727343133e+03 1.874107944125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741274296. 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 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 3.07D+02 7.13D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.32D+02 2.37D+00. 150 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 5.83D-01 7.97D-02. 149 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.40D-04 8.52D-04. 76 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 2.13D-08 1.64D-05. 4 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.86D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 8.22D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 681 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.441 22.360 189.445 -18.996 9.190 162.543 384.631 45.323 384.547 -42.413 43.765 286.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3574.800S 2018-01-24T12:59:59.000+01:00 -18.81562 -18.79795 -18.77306 -10.03826 -9.97255 -9.96328 -9.95921 -9.90574 -9.90564 -9.90294 -9.90204 -9.90203 -9.90152 -9.90046 -9.89924 -9.89459 -9.89383 -9.89095 -9.89086 -9.88957 -9.88946 -9.88751 -1.01903 -0.97013 -0.94086 -0.77205 -0.74148 -0.73071 -0.71384 -0.70001 -0.68037 -0.67414 -0.65684 -0.64116 -0.61149 -0.57601 -0.54999 -0.54229 -0.53568 -0.52054 -0.51470 -0.50608 -0.49128 -0.48979 -0.45783 -0.44138 -0.43812 -0.43189 -0.42180 -0.41128 -0.40965 -0.40595 -0.39665 -0.39350 -0.38350 -0.37842 -0.37131 -0.37058 -0.36637 -0.36179 -0.34557 -0.34190 -0.33672 -0.33363 -0.32236 -0.31858 -0.31238 -0.30879 -0.30583 -0.29827 -0.29375 -0.29003 -0.28446 -0.28270 -0.28210 -0.28080 -0.27615 -0.27271 -0.25759 -0.23809 -0.22426 -0.21915 -0.19379 -0.07130 -0.03596 -0.02487 -0.01913 0.03921 0.06760 0.07844 0.08292 0.08396 0.09547 0.10140 0.10426 0.10536 0.11329 0.11435 0.11936 0.12925 0.13074 0.13275 0.13442 0.13816 0.14464 0.14509 0.15113 0.15285 0.15461 0.15763 0.16236 0.17013 0.17175 0.17261 0.17624 0.17978 0.18287 0.18716 0.18884 0.19142 0.19477 0.19985 0.20501 0.21532 0.22231 0.22458 0.22868 0.23013 0.23062 0.23985 0.24136 0.25019 0.25679 0.26318 0.27334 0.27646 0.28544 0.28896 0.29203 0.29545 0.29886 0.30234 0.30433 0.31053 0.31179 0.31575 0.31970 0.33074 0.33379 0.33675 0.33908 0.34411 0.35793 0.36050 0.36443 0.36711 0.37204 0.37443 0.38036 0.38413 0.38746 0.39232 0.39931 0.40962 0.41509 0.42031 0.42521 0.43016 0.43657 0.44196 0.44363 0.45234 0.45521 0.46773 0.47560 0.48260 0.48417 0.49116 0.49424 0.50603 0.51478 0.51709 0.52998 0.54271 0.54702 0.56969 0.58271 0.59552 0.60418 0.60914 0.62046 0.63386 0.63938 0.65871 0.67712 0.71003 0.73103 0.75560 0.76516 0.79569 0.81064 0.82856 0.83513 0.85795 0.86354 0.87662 0.88152 0.89910 0.89994 0.90849 0.93028 0.94542 0.94976 0.95281 0.97041 0.97423 0.97909 0.98633 0.99397 0.99701 1.01495 1.02252 1.03135 1.04461 1.05814 1.06300 1.09170 1.10765 1.12375 1.12829 1.13104 1.14031 1.15657 1.16020 1.16625 1.16831 1.17242 1.18374 1.19690 1.21104 1.21782 1.26532 1.28272 1.31398 1.32162 1.34153 1.36270 1.38600 1.44887 1.48954 1.54217 1.66652 1.72373 1.80623 22.27072 22.38780 22.41855 22.48342 22.52888 22.53283 22.55589 22.56586 22.56761 22.60027 22.63210 22.63318 22.65754 22.67273 22.67465 22.68188 22.68805 22.69486 22.77435 41.50067 41.52322 41.55752 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O 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 H H H H H -0.229525 -0.260630 -0.243845 -0.383250 -0.384859 -0.383503 -0.373275 -0.375113 -0.381576 -0.380958 -0.456520 -0.318982 -0.035000 0.273603 -0.597982 -0.425217 0.362534 -0.355264 -0.377541 -0.227631 -0.194798 -0.257022 0.195147 0.194818 0.194324 0.196309 0.199677 0.196808 0.196239 0.190865 0.194545 0.200530 0.195039 0.212427 0.233835 0.211246 0.198211 0.205320 0.230818 0.232281 0.212095 0.217221 0.213962 0.226592 0.251280 0.275301 0.250803 0.225663 0.227372 0.227624 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C C C C C C C C C C C -0.229525 -0.260630 -0.243845 0.006715 0.005775 0.012982 0.013829 0.019962 0.025891 0.064122 -0.052989 0.144117 0.177095 0.273603 -0.166798 0.052655 0.362534 -0.079963 -0.126738 -0.001968 0.032574 -0.029397 0.00000 -5.66006932e-01 -1.52987832e-01 -8.70306431e-02 2.95441107e+02 2.23597324e+01 1.89445177e+02 -1.89962819e+01 9.18981408e+00 1.62543457e+02 -34.4695 -9.0772 -2.7984 -0.0015 -0.0004 0.0013 5.3446 6.8274 14.4894 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -30.0344 -3.7203 11.1135 16.9787 26.0765 44.5915 52.7885 54.4579 63.8685 81.5435 87.5720 103.6947 106.9180 125.9458 129.0905 138.1605 144.4979 191.3358 198.5157 224.4613 242.9036 283.7425 300.2256 337.8284 387.0743 401.8598 413.7986 435.2484 448.2859 475.0636 500.4610 502.7066 535.1175 591.1898 612.5104 637.0338 694.5585 718.5045 723.3294 726.2236 742.1618 758.5703 759.1634 768.5746 786.8342 816.4523 832.9442 872.1157 900.2586 916.7287 929.9774 938.5991 943.3598 965.1944 975.4899 982.8512 985.9236 987.3049 994.0345 998.1488 1004.1340 1008.8367 1024.5281 1031.8419 1037.4581 1056.0976 1066.7492 1078.1535 1080.6819 1084.8601 1098.2896 1165.7235 1167.3396 1174.7160 1178.4358 1185.6477 1200.7504 1208.8750 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1.4236 1.9289 3.1835 1.4734 1.4689 1.3883 6.7484 1.8018 2.7813 4.1724 1.8090 1.7679 1.6156 1.5183 2.0905 3.3048 1.8617 2.0764 2.8442 2.3394 2.1076 1.5592 4.1606 1.2189 1.6703 2.0499 1.8991 1.2851 1.3050 1.5046 2.7761 1.3023 1.3461 1.2502 1.2715 1.2949 1.0682 1.1065 1.1378 1.1632 1.1115 1.1401 1.3120 1.3234 1.3792 1.4825 1.6512 1.6120 1.2541 1.3821 8.0462 1.1775 2.0608 1.1062 1.1407 1.0900 1.0730 1.0736 1.0720 1.0879 1.0980 2.1934 1.1008 1.1010 6.1878 6.3233 9.0545 4.7537 1.0592 1.0586 1.0612 1.0589 1.0594 1.0596 1.0599 1.0963 1.0930 1.0648 1.0993 1.0993 1.1028 1.0586 1.0599 1.1041 1.1037 1.1035 1.0797 1.0735 1.1081 1.1044 1.0848 1.0894 1.0929 1.0957 1.1006 1.1144 0.0010 0.0000 0.0004 0.0008 0.0018 0.0046 0.0034 0.0065 0.0089 0.0140 0.0162 0.0146 0.0162 0.0272 0.0566 0.0234 0.0260 0.0954 0.0786 0.1237 0.1673 0.1525 0.1624 0.2466 0.2635 0.2487 0.2953 0.5472 0.3258 0.3962 0.4961 0.4694 0.8995 0.9811 1.3464 0.3665 0.6246 0.3248 1.3306 0.3525 0.3628 0.6081 0.9064 0.5356 0.9351 0.5494 0.5109 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