Gaussian 09 GINC-KIMIK2023 CBGUSER 000217751 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2663999999998 0 1 AuxInfo=1/0/N:11,9,10,21,22,13,7,8,19,20,12,14,6,17,18,16,15,3,4,5,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,9.3,10.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:45SO1NNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s6;s6;s7;s8;s9s10;s3;s12;s4s13;s2s4;s5s15;s16;s1s17;s17;s18;s19;s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s13;s13;s14;s14;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23021.inp" -scrdir="/scratch/" chk=000217751.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 000217751 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 32 16 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 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 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 5 18 15 6 12 34 14 15 41 16 7 8 23 9 24 25 10 26 27 11 28 29 11 30 31 32 33 13 35 36 14 37 38 39 40 16 17 18 19 20 21 42 22 43 22 44 45 1.7306 1.7482 1.2231 1.5018 1.4937 1.0231 1.4852 1.3825 1.0202 1.3125 1.5456 1.5438 1.1209 1.5346 1.1042 1.1078 1.5323 1.1063 1.1114 1.5355 1.1058 1.1069 1.5356 1.1066 1.1059 1.1051 1.107 1.5399 1.1097 1.1175 1.5373 1.1083 1.1059 1.1208 1.111 1.5144 1.469 1.4157 1.4025 1.393 1.3922 1.0962 1.395 1.0877 1.4093 1.0899 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 12 14 14 15 1 3 3 3 7 7 8 6 6 6 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 11 11 30 9 9 9 10 10 32 3 3 3 13 13 35 12 12 12 14 14 37 4 4 4 13 13 39 2 2 4 5 5 15 16 16 18 1 1 17 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 4 4 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 18 12 34 34 15 41 41 16 7 8 23 8 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 35 36 35 36 36 14 37 38 37 38 38 13 39 40 39 40 40 4 16 16 15 17 17 18 19 19 17 20 20 21 42 42 22 43 43 22 44 44 21 45 45 94.2013 113.1567 110.9138 109.727 121.4301 116.8132 120.6755 110.4308 109.4227 108.0393 111.5652 110.4836 108.5125 108.8205 110.4339 110.64 109.5904 109.9362 109.7876 106.3695 110.7107 109.5846 110.1025 110.5015 110.4466 105.3639 111.3463 109.73 109.8561 109.9127 109.7374 106.1233 111.3823 109.8797 109.6473 109.8916 109.9358 105.9599 111.2563 109.9704 109.6473 110.0519 109.5704 106.2165 108.5829 112.783 109.7315 109.9193 109.1448 106.622 111.3799 109.8675 109.6091 108.9318 111.0064 105.8946 112.2168 109.3768 107.8081 109.553 110.7794 106.9506 123.1553 121.1949 115.5995 122.7481 115.9897 121.2589 110.6885 129.4843 119.8264 108.6877 129.4906 121.821 118.5029 119.5331 121.9616 117.6998 121.2942 121.006 121.0319 119.7362 119.2318 121.1162 119.6825 119.2012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 5 5 12 12 12 34 34 34 6 6 6 34 34 34 15 15 15 41 41 41 14 14 41 41 1 1 3 3 3 8 8 8 23 23 23 3 3 3 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 3 3 3 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 2 2 4 4 5 5 15 15 16 16 19 19 16 16 18 18 1 1 17 17 17 17 42 42 18 18 43 43 19 19 44 44 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 18 18 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 16 17 20 7 8 23 7 8 23 13 35 36 13 35 36 13 39 40 13 39 40 2 16 2 16 15 17 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 11 30 31 11 30 31 11 30 31 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 14 37 38 14 37 38 14 37 38 4 39 40 4 39 40 4 39 40 5 17 5 17 18 19 18 19 1 20 1 20 21 42 21 42 22 43 22 43 22 44 22 44 21 45 21 45 20 45 20 45 0.0177 0.2503 179.9609 -155.5525 84.1113 -35.4619 -31.7418 -152.0779 88.3489 -152.4521 85.4705 -33.2321 83.0888 -38.9885 -157.6911 -87.6273 34.167 150.1166 80.5561 -157.6496 -41.7 -5.1558 177.3991 -172.8871 9.6678 -179.6318 -0.285 -176.0006 62.0505 -54.9323 -57.1691 -179.1181 63.8992 62.0567 -59.8923 -176.875 176.7439 54.6077 -60.8393 57.0747 -65.0615 179.4915 -61.9644 175.8994 60.4524 56.4151 178.329 -65.3634 178.7779 -59.3082 56.9994 -64.5358 57.3781 173.6857 -56.0782 65.9357 -177.9886 65.5199 -172.4662 -56.3905 -178.2941 -56.2801 59.7955 -55.3749 -177.5695 65.9921 -177.1828 60.6226 -55.8159 66.4725 -55.7221 -172.1606 55.1402 177.2876 -66.2716 -66.8669 55.2805 171.7213 176.8833 -60.9693 55.4715 75.1094 -45.6835 -161.6513 -161.0854 78.1218 -37.846 -44.4781 -165.271 78.7613 91.6674 -30.0263 -147.7805 -146.9927 91.3136 -26.4407 -30.7707 -152.4644 89.7814 162.1082 -17.2049 -20.3922 160.2946 0.4825 -179.1886 179.8398 0.1688 -0.4299 179.833 179.2775 -0.4597 -179.9166 0.6383 0.4382 -179.0069 -179.5229 0.4247 0.1545 -179.898 -0.1346 179.9873 179.2964 -0.5817 0.1581 -179.9591 -179.7896 0.0932 -0.1698 179.9468 179.7089 -0.1745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83151 LenC2= 13935 LenP2D= 42962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.50D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00258 0.00379 0.00445 0.00485 0.00504 0.00550 0.00636 0.00697 0.01104 0.01451 0.01648 0.01689 0.01794 0.01829 0.01866 0.01894 0.02039 0.02082 0.02090 0.02129 0.02161 0.02170 0.02240 0.02667 0.03620 0.03666 0.03916 0.04016 0.04268 0.04358 0.04522 0.04682 0.04764 0.04820 0.04963 0.04995 0.05235 0.05489 0.05508 0.05645 0.05726 0.05966 0.06607 0.07996 0.08039 0.08090 0.08121 0.08218 0.08257 0.08473 0.08597 0.09000 0.09320 0.11834 0.12029 0.12109 0.12386 0.12615 0.12969 0.14208 0.14958 0.15965 0.15997 0.16000 0.16008 0.16110 0.17859 0.20611 0.21152 0.21891 0.21952 0.22155 0.22459 0.22722 0.23477 0.24545 0.24891 0.25183 0.26259 0.26711 0.27089 0.27400 0.27504 0.28102 0.28228 0.28680 0.29089 0.29305 0.29373 0.29930 0.30471 0.31454 0.31542 0.31914 0.32023 0.32445 0.32544 0.32711 0.32757 0.32846 0.32892 0.32934 0.32960 0.32992 0.33045 0.33059 0.33103 0.33141 0.33239 0.33547 0.34111 0.34460 0.34797 0.34870 0.35220 0.35641 0.36004 0.39047 0.42440 0.43709 0.43836 0.44314 0.45624 0.46246 0.48578 0.49067 0.61070 0.86863 RFO step: Lambda=-1.14824693D-08. 1 2 0.00049008 0.00000013 0.00000006 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 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 3.42851 3.42538 2.40488 2.80744 2.79110 1.94773 2.77900 2.59606 1.94165 2.53961 2.92437 2.92821 2.12250 2.92241 2.09869 2.09556 2.92456 2.09261 2.09254 2.92405 2.09261 2.09744 2.92339 2.09872 2.09216 2.09313 2.09647 2.91894 2.11361 2.08851 2.92173 2.09602 2.09684 2.08469 2.09468 2.87067 2.75415 2.70562 2.68755 2.66574 2.65607 2.06590 2.66580 2.06777 2.69070 2.06927 2.07030 1.59840 2.05176 1.93473 1.93688 2.16541 2.09739 2.01998 1.91513 1.89472 1.94335 1.94704 1.92061 1.87783 1.87927 1.95505 1.91449 1.88437 1.92121 1.91657 1.86985 1.94382 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0.00042 0.00043 0.00038 0.00031 0.00032 0.00049 0.00041 0.00043 -0.00017 -0.00023 -0.00018 -0.00013 -0.00019 -0.00014 -0.00016 -0.00022 -0.00016 0.00012 0.00014 0.00009 0.00012 0.00000 0.00006 -0.00002 0.00003 -0.00003 0.00003 -0.00008 -0.00003 -0.00008 -0.00015 -0.00002 -0.00009 0.00011 0.00012 0.00005 0.00005 0.00004 0.00000 0.00011 0.00008 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00000 3.42853 3.42534 2.40486 2.80748 2.79116 1.94775 2.77905 2.59607 1.94164 2.53960 2.92438 2.92828 2.12245 2.92242 2.09869 2.09556 2.92457 2.09264 2.09251 2.92405 2.09261 2.09744 2.92336 2.09873 2.09216 2.09313 2.09648 2.91899 2.11361 2.08850 2.92176 2.09603 2.09682 2.08469 2.09468 2.87070 2.75417 2.70565 2.68755 2.66576 2.65608 2.06590 2.66579 2.06777 2.69071 2.06927 2.07030 1.59838 2.05186 1.93473 1.93682 2.16542 2.09738 2.01998 1.91516 1.89473 1.94327 1.94699 1.92065 1.87787 1.87932 1.95508 1.91453 1.88434 1.92125 1.91648 1.86987 1.94390 1.88834 1.92796 1.93305 1.90917 1.85959 1.93775 1.91711 1.91077 1.92655 1.90623 1.86389 1.94660 1.91124 1.91349 1.90301 1.92496 1.86256 1.93586 1.92380 1.90459 1.92609 1.90424 1.86778 1.92907 1.97526 1.89402 1.90756 1.89608 1.85910 1.96341 1.91221 1.91249 1.88876 1.92496 1.85891 1.95700 1.87485 1.90886 1.90601 1.92053 1.89512 2.18219 2.11863 1.98236 2.05227 2.05386 2.17705 1.93795 2.26140 2.08383 1.91942 2.23670 2.12706 2.07495 2.06791 2.14032 2.05631 2.12033 2.10654 2.11115 2.08779 2.08424 2.11307 2.08209 2.08802 0.00089 -0.00115 3.13989 -2.93375 1.23254 -0.86747 -0.68032 -2.79722 1.38596 -2.86878 1.26831 -0.79128 1.16196 -0.98414 -3.04372 -2.20343 -0.10928 1.94441 0.97025 3.06440 -1.16510 0.00701 -3.13446 3.11781 -0.02366 3.13663 -0.00041 -3.10728 1.03693 -0.99508 -0.97654 -3.11551 1.13566 1.06640 -1.07257 -3.10458 3.07322 0.94470 -1.08461 0.97152 -1.15700 3.09687 -1.07052 3.08415 1.05483 0.97685 3.11261 -1.12916 3.11199 -1.03543 1.00598 -1.11668 1.01908 3.06049 -0.97818 1.12980 -3.11540 1.12424 -3.05097 -1.01298 -3.11440 -1.00641 1.03157 -0.95791 -3.09640 1.14041 -3.08819 1.05650 -0.98987 1.15077 -0.98772 -3.03409 0.96434 3.10150 -1.13419 -1.14845 0.98871 3.03621 3.09496 -1.05107 0.99643 1.14616 -0.95547 -2.98903 -2.95203 1.22952 -0.80404 -0.93009 -3.03172 1.21790 1.24151 -0.83439 -2.91297 -2.92658 1.28070 -0.79788 -0.89948 -2.97538 1.22922 -3.11671 0.01998 0.02477 -3.12172 -0.00048 -3.13951 -3.13717 0.00699 0.00112 -3.13996 3.14045 -0.00063 3.13861 -0.00555 -0.00024 3.13879 -3.13992 0.00080 0.00106 -3.14141 0.00066 3.14085 -3.13826 0.00193 -0.00063 3.14127 -3.14136 0.00054 -0.00022 3.14106 -3.14041 0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.002206 0.000490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.923097e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 5 18 15 6 12 34 14 15 41 16 7 8 23 9 24 25 10 26 27 11 28 29 11 30 31 32 33 13 35 36 14 37 38 39 40 16 17 18 19 20 21 42 22 43 22 44 45 1.8143 1.8126 1.2726 1.4856 1.477 1.0307 1.4706 1.3738 1.0275 1.3439 1.5475 1.5495 1.1232 1.5465 1.1106 1.1089 1.5476 1.1074 1.1073 1.5473 1.1074 1.1099 1.547 1.1106 1.1071 1.1076 1.1094 1.5446 1.1185 1.1052 1.5461 1.1092 1.1096 1.1032 1.1085 1.5191 1.4574 1.4318 1.4222 1.4106 1.4055 1.0932 1.4107 1.0942 1.4239 1.095 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 6 12 14 14 15 1 3 3 3 7 7 8 6 6 6 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 11 11 30 9 9 9 10 10 32 3 3 3 13 13 35 12 12 12 14 14 37 4 4 4 13 13 39 2 2 4 5 5 15 16 16 18 1 1 17 17 17 21 18 18 22 19 19 22 20 20 21 1 3 3 3 4 4 4 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 18 12 34 34 15 41 41 16 7 8 23 8 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 35 36 35 36 36 14 37 38 37 38 38 13 39 40 39 40 40 4 16 16 15 17 17 18 19 19 17 20 20 21 42 42 22 43 43 22 44 44 21 45 45 91.5818 117.5574 110.8519 110.9753 124.069 120.1715 115.7365 109.729 108.5595 111.3458 111.5569 110.0427 107.5918 107.6745 112.016 109.6924 107.9666 110.0771 109.8115 107.1347 111.3727 108.2033 110.4668 110.7576 109.386 106.5389 111.0283 109.8415 109.4766 110.3829 109.2197 106.7925 111.5326 109.506 109.6345 109.0355 110.2915 106.7169 110.9199 110.2255 109.1252 110.3555 109.1028 107.016 110.5314 113.1776 108.5174 109.2937 108.6365 106.5146 112.4957 109.5613 109.5757 108.2145 110.2957 106.5095 112.127 107.4165 109.3733 109.2111 110.033 108.5846 125.032 121.389 113.579 117.5839 117.6781 124.7374 111.038 129.567 119.3948 109.973 128.1547 121.8723 118.8854 118.4816 122.6328 117.8173 121.4865 120.6962 120.9601 119.6222 119.4177 121.0701 119.2951 119.6348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 5 5 12 12 12 34 34 34 6 6 6 34 34 34 15 15 15 41 41 41 14 14 41 41 1 1 3 3 3 8 8 8 23 23 23 3 3 3 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 3 3 3 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 2 2 4 4 5 5 15 15 16 16 19 19 16 16 18 18 1 1 17 17 17 17 42 42 18 18 43 43 19 19 44 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 18 18 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 16 17 20 7 8 23 7 8 23 13 35 36 13 35 36 13 39 40 13 39 40 2 16 2 16 15 17 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 11 30 31 11 30 31 11 30 31 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 14 37 38 14 37 38 14 37 38 4 39 40 4 39 40 4 39 40 5 17 5 17 18 19 18 19 1 20 1 20 21 42 21 42 22 43 22 43 22 44 22 44 21 45 21 45 20 45 20 0.0531 -0.0682 179.9035 -168.058 70.6527 -49.6705 -38.9457 -160.235 79.4418 -164.3564 72.6778 -45.3239 66.5894 -56.3764 -174.3781 -126.2451 -6.2564 111.4132 55.5795 175.5681 -66.7623 0.3844 -179.6103 178.6334 -1.3614 179.713 -0.0251 -178.0494 59.4027 -57.022 -55.9626 -178.5106 65.0647 61.0834 -61.4646 -177.8892 176.1007 54.1404 -62.1286 55.6809 -66.2794 177.4515 -61.3136 176.7262 60.4571 55.9633 178.335 -64.7032 178.2924 -59.3359 57.6258 -63.992 58.3797 175.3415 -56.0521 64.7279 -178.5045 64.4169 -174.8031 -58.0355 -178.4478 -57.6678 59.0998 -54.8697 -177.3969 65.3546 -176.9268 60.546 -56.7025 65.9485 -56.5787 -173.8272 55.244 177.6958 -64.9936 -65.8107 56.641 173.9517 177.3183 -60.2299 57.0807 65.6418 -54.7685 -171.2837 -169.161 70.4287 -46.0865 -53.3184 -173.7287 69.7561 71.1433 -47.7939 -166.8908 -167.6733 73.3896 -45.7074 -51.5272 -170.4643 70.4388 -178.581 1.1367 1.4139 -178.8683 -0.0275 -179.8839 -179.745 0.3986 0.066 -179.9078 179.9389 -0.0348 179.8333 -0.3092 -0.0128 179.8446 -179.9107 0.0391 0.058 -179.9923 0.0356 179.9571 -179.8157 0.1058 -0.0348 179.9819 -179.9849 0.0318 -0.0117 179.9716 -179.9333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2663999999998 AuxInfo=1/0/N:11,9,10,21,22,13,7,8,19,20,12,14,6,17,18,16,15,3,4,5,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,9.3,10.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:45SO1NNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s6;s6;s7;s8;s9s10;s3;s12;s4s13;s2s4;s5s15;s16;s1s17;s17;s18;s19;s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s13;s13;s14;s14;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.876629 0.000000 8.324226 3.951677 0.000000 4.555089 2.292859 4.236676 0.000000 1.730623 3.560803 6.715475 2.855722 0.000000 8.766516 4.068517 1.501776 5.071773 7.295163 0.000000 10.294891 5.544316 2.487534 6.455166 8.805722 1.545574 0.000000 8.187865 3.313564 2.464643 4.704639 6.813632 1.543780 2.538106 0.000000 10.962847 6.159020 3.846780 7.468815 9.604159 2.529825 1.534619 2.962608 0.000000 9.017461 4.267400 3.832301 6.022399 7.821733 2.530708 2.965375 1.532334 2.534848 0.000000 10.504613 5.689598 4.319980 7.230804 9.244417 2.963943 2.535438 2.534111 1.535534 1.535554 0.000000 7.136327 3.280696 1.493712 3.337481 5.538319 2.500157 3.798920 3.196543 5.002503 4.563736 5.385187 0.000000 6.672049 3.517197 2.463462 2.509187 4.966890 3.773831 4.950312 4.192502 6.262440 5.683098 6.528811 1.539939 0.000000 6.034771 2.838275 3.106449 1.485224 4.325836 4.176485 5.391768 4.029736 6.567761 5.505320 6.484819 2.541837 1.537348 0.000000 3.983495 1.223149 4.493987 1.382536 2.483239 4.944287 6.425869 4.354432 7.202636 5.439098 6.813784 3.581120 3.323861 2.501759 0.000000 2.510709 2.389180 5.951430 2.452336 1.312535 6.334801 7.843737 5.699305 8.524001 6.608241 8.063298 4.912794 4.605860 3.851343 1.514363 0.000000 2.578062 2.937775 6.829756 3.786731 2.360199 6.923949 8.409517 6.092014 8.852094 6.694653 8.215712 5.904590 5.855669 5.080923 2.599993 1.468998 0.000000 1.748199 4.312697 8.133556 4.804593 2.548442 8.283995 9.786237 7.499956 10.231897 8.077758 9.605296 7.104222 6.945839 6.211734 3.801135 2.373102 1.415704 0.000000 3.924182 2.929497 6.792481 4.481481 3.706363 6.591361 7.992551 5.574875 8.208270 5.885705 7.413395 6.091008 6.321581 5.533829 3.153730 2.597092 1.402460 2.438473 0.000000 2.844994 5.349253 9.233993 6.123651 3.932920 9.221520 10.689336 8.342664 10.974303 8.710200 10.242380 8.268251 8.235164 7.490458 5.032758 3.696920 2.454435 1.392990 2.847938 0.000000 4.498557 4.284956 8.061869 5.854158 4.743510 7.719799 9.060827 6.645982 9.101568 6.707536 8.205125 7.399251 7.700477 6.921568 4.538482 3.816033 2.401807 2.770986 1.392219 2.442188 0.000000 4.076934 5.317254 9.184881 6.548948 4.832969 8.954388 10.345747 7.951778 10.445043 8.086433 9.593729 8.380168 8.549112 7.779386 5.311235 4.241055 2.788106 2.386046 2.438715 1.395049 1.409298 0.000000 8.651757 4.166294 2.179302 5.381317 7.277438 1.120945 2.178416 2.180895 2.775883 2.782064 3.338009 2.626135 4.116034 4.701851 5.074322 6.327561 6.823730 8.128884 6.470850 9.008473 7.528942 8.725299 0.000000 10.826233 6.235868 2.761706 6.961810 9.306820 2.193418 1.104163 3.503294 2.174804 3.972164 3.491764 3.971068 5.132543 5.845394 7.028960 8.437056 9.089656 10.429941 8.766397 11.377055 9.860444 11.102247 2.518518 0.000000 10.582182 5.816705 2.689926 6.496489 9.037855 2.182716 1.107817 2.809035 2.175634 3.373353 2.818519 4.160047 5.031497 5.300029 6.622547 8.096922 8.728547 10.121883 8.344769 11.064224 9.451143 10.744543 3.098518 1.770851 0.000000 8.448954 3.642199 2.657865 4.669231 7.015809 2.179948 2.817696 1.106318 3.387475 2.181616 2.835314 3.582984 4.241875 3.828834 4.536710 5.941122 6.420048 7.830465 5.962471 8.715854 7.066745 8.362709 3.098319 3.823181 2.635669 0.000000 7.089382 2.222562 2.718809 3.853937 5.753932 2.190379 3.505948 1.111362 3.975760 2.184718 3.501143 2.910225 3.788956 3.473588 3.319437 4.611558 4.989593 6.394625 4.532584 7.262343 5.669379 6.933567 2.520895 4.355718 3.819696 1.763685 0.000000 12.041750 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3.221139 4.552660 1.027477 2.191773 5.501559 6.766352 5.200015 7.908538 6.609660 7.702265 3.557892 2.829065 2.176498 2.041769 2.472198 3.929597 4.636818 4.960774 6.041977 6.274123 6.727852 5.972651 7.235032 6.630388 4.962718 4.516681 8.796337 8.291836 7.003532 6.723353 8.680470 7.643340 5.227572 4.267630 3.125517 3.788297 2.611615 3.021707 2.587292 0.000000 4.828930 2.325275 6.045096 4.317772 4.188526 6.001977 6.724220 4.701554 7.141858 5.269430 6.097572 6.128477 6.322112 5.212783 2.949076 2.876489 2.168100 3.446663 1.093228 3.967819 2.197241 3.467878 6.775409 7.710338 6.267524 3.952705 4.455610 7.833686 7.844320 6.103929 4.656073 6.757315 5.586937 6.944453 7.112709 5.377008 7.158212 6.829640 4.791559 5.835903 4.909096 0.000000 3.140789 6.490908 9.769177 6.963712 4.596892 9.790565 10.944666 8.488918 11.285264 8.910160 10.177066 9.167828 9.238219 8.400345 6.020252 4.571810 3.480757 2.190805 3.969148 1.094215 3.461189 2.182494 10.160885 11.875090 10.794131 8.219697 7.694282 12.177639 11.663394 9.269902 8.143766 10.635499 10.010005 10.754447 9.822655 8.157518 10.294306 9.142071 8.591175 8.892738 6.742231 5.062033 0.000000 5.694584 4.860514 8.393105 6.701463 5.827699 8.104328 8.738534 6.641451 8.817544 6.732566 7.502320 8.478378 8.784038 7.717915 5.335195 4.755998 3.429906 3.898810 2.167034 3.451002 1.095012 2.181293 8.763585 9.801047 8.330817 6.035131 6.380395 9.445179 9.467393 7.467780 5.814696 7.854113 6.989085 9.321634 9.383637 7.620564 9.662846 9.212382 7.327489 8.315918 7.126387 2.536493 4.354539 0.000000 5.064497 6.457056 9.969545 7.713084 5.965261 9.753628 10.635996 8.289992 10.744164 8.414988 9.438892 9.729589 9.967920 8.990095 6.477622 5.362006 3.920600 3.411703 3.447277 2.168565 2.184094 1.095553 10.247206 11.672675 10.367943 7.876022 7.750150 11.495407 11.242344 8.931942 7.474916 9.749382 9.107982 10.956293 10.512452 8.746453 10.962442 10.142232 8.869444 9.549573 7.819528 4.369512 2.505366 2.503416 0.000000 0.3764094 0.1324521 0.1068412 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= 262 262 262 262 262 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83151 LenC2= 14100 LenP2D= 43303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.18D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 260 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1297.32594571952 -1296.27981312218 1.046132597341 -1297.27488966295 -0.995076540768 -1297.81742721470 -0.542537551755 -1297.81386703043 0.003560184276 -1297.85791422043 -0.044047190006 -1297.86063774940 -0.002723528970 -1297.86092900398 -0.000291254573 -1297.86105351609 -0.000124512111 -1297.86107344496 -0.000019928869 -1297.86107858756 -0.000005142600 -1297.86088688707 0.000191700486 -1297.86088689726 -0.000000010185 -1297.86088724450 -0.000000347238 -1297.86088748465 -0.000000240152 -1297.86088753459 -0.000000049940 -1297.86088753794 -0.000000003355 -1297.86088753818 -0.000000000239 -1297.86088753825 -0.000000000071 -1297.86088753826 -0.000000000010 -1297.86088754 20 1.293011270246e+03 -6.807805636303e+03 2.333243181854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.33037876e-01 1.69878566e-02 -1.73306915e-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 16 8 7 7 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 0.036730828 0.029994314 -0.010374243 -0.031483424 -0.058962600 -0.006259039 0.011294502 -0.010099494 -0.010428257 -0.007009518 -0.002405678 -0.000717200 -0.016527797 0.030412250 0.003409943 -0.003753035 0.010620410 0.011761772 0.002581234 0.000961233 -0.001587334 0.009095066 0.000518651 -0.005169401 -0.007740445 -0.003412013 0.000172981 0.005340474 -0.005002299 0.003880677 -0.000231390 -0.006426659 0.000586410 0.000942921 -0.001724537 0.003512295 -0.003511066 0.004444414 -0.003691303 0.002844614 -0.003235692 0.009713492 0.032637675 0.063683870 0.010573073 -0.011336927 -0.033683469 0.004669211 -0.013861927 0.008980402 0.000971189 -0.005934562 -0.008948425 0.002131138 -0.012836262 -0.008156466 0.004164115 0.011160756 0.000519622 -0.002595972 -0.002262467 -0.010018399 0.001379455 0.006550776 -0.008329296 -0.001049572 -0.001163637 0.000070594 0.001218306 -0.001361237 0.002422750 -0.003397093 0.002197763 0.000495715 0.001460288 -0.004531761 0.000936650 0.000328937 -0.004450508 -0.001542536 -0.000020645 -0.001640973 -0.000573544 0.000139012 0.001474330 -0.000094803 -0.001668741 -0.000534168 -0.000310787 -0.002614588 0.000970240 -0.000962380 0.000809996 -0.000523917 -0.002130964 -0.000419952 -0.000247516 0.001707498 0.001467360 -0.006703034 0.003318854 -0.000795552 -0.002036140 0.000664812 -0.003208775 -0.008690162 0.005021655 0.002395496 -0.001682422 -0.001962030 -0.001120414 0.003751556 0.001405540 0.001141529 0.003554314 0.009034121 -0.004908354 0.002301400 -0.001715432 -0.002590297 0.007519138 -0.001422918 -0.001162986 0.002661389 0.000930995 -0.000934391 0.004546950 0.000470560 -0.001026902 -0.001037918 -0.003350981 0.000412688 0.002936288 -0.002143507 -0.000558351 0.063683870 0.011312012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1297.87965355574 -1297.87967150248 -0.000017946738 -1297.87967138816 0.000000114318 -1297.87967157081 -0.000000182647 -1297.87967158613 -0.000000015316 -1297.87967158988 -0.000000003748 -1297.87967159017 -0.000000000296 -1297.87967159019 -0.000000000018 -1297.87967159023 -0.000000000037 -1297.87967159 9 1.292192631808e+03 -6.801466667902e+03 2.330549724063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 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 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1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74115 1.22718 0.97976 1.00560 1.11243 0.84875 1.79413 1.79499 1.80357 0.21145 0.21112 0.20985 0.64580 0.65855 0.76775 0.45642 0.44472 0.70367 1.13251 0.85919 0.96989 0.87374 1.21392 1.11907 1.04426 0.41162 0.33602 0.32322 1.15935 0.83097 0.82655 0.81205 1.02517 0.90572 1.11448 0.21192 0.10261 0.35872 1.15916 0.83113 0.82558 0.71598 1.01430 1.00987 1.08720 0.20610 0.17969 0.34115 1.16018 0.82987 0.90011 0.95406 0.83987 1.05263 0.88995 0.23616 0.32497 0.25368 1.17440 0.81415 0.73172 0.53716 0.88633 0.79079 0.89611 0.07893 -0.03453 0.10797 1.17430 0.81419 0.72231 0.64085 0.89150 0.87088 0.89519 0.14715 0.11793 0.18232 1.17429 0.81419 0.72438 0.61746 0.87679 0.85690 0.92751 0.11560 0.06298 0.22650 1.17431 0.81426 0.72325 0.62303 0.88278 0.85682 0.91230 0.13596 0.08070 0.19155 1.17430 0.81425 0.72163 0.63226 0.89582 0.86754 0.88901 0.14302 0.10187 0.16339 1.17431 0.81428 0.72378 0.62200 0.86036 0.89425 0.89670 0.07708 0.15045 0.17241 1.17432 0.81427 0.72949 0.63768 0.89918 0.86629 0.86538 0.19045 0.06691 0.12450 1.17433 0.81416 0.72678 0.62579 0.88710 0.88329 0.88070 0.14890 0.13900 0.12678 1.17430 0.81427 0.73139 0.64021 0.78087 0.96225 0.89746 0.06286 0.17369 0.11838 1.17450 0.81398 0.78830 0.21989 0.85843 0.83445 0.80649 0.11461 0.05417 0.11927 1.17442 0.81373 0.76773 0.45544 0.88733 0.86325 0.81252 0.02276 0.09172 0.10514 1.17433 0.81382 0.75403 0.42712 0.86480 0.90076 0.85385 -0.13065 -0.06345 -0.01367 1.17441 0.81381 0.73921 0.72338 0.91279 0.84859 0.82409 0.10508 0.07068 0.17592 1.17441 0.81398 0.75720 0.56990 0.91683 0.86592 0.82100 0.16907 0.06282 0.19278 1.17435 0.81412 0.74959 0.54526 0.89862 0.87635 0.84716 0.15908 0.02342 0.18273 1.17441 0.81414 0.75458 0.52744 0.87221 0.90570 0.82936 0.01394 0.15440 0.18287 1.17444 0.81415 0.75889 0.52713 0.88975 0.89134 0.81257 0.11294 0.11770 0.12189 0.51474 0.31590 0.51488 0.30811 0.51089 0.27619 0.50882 0.25825 0.51716 0.29837 0.51515 0.28824 0.51358 0.29666 0.51353 0.30074 0.51477 0.28736 0.51541 0.29143 0.51312 0.29374 0.50777 0.25667 0.51434 0.28961 0.51599 0.26902 0.51211 0.28970 0.51269 0.29150 0.50309 0.22614 0.51450 0.26679 0.48388 0.17797 0.50511 0.18841 0.51384 0.23965 0.51465 0.25124 0.51486 0.25153 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 S O N N 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 0.383106 -0.283433 -0.347539 -0.370148 -0.441485 0.016951 -0.456626 -0.396599 -0.394957 -0.403094 -0.385616 -0.368455 -0.406844 -0.355673 0.215897 0.005970 0.419076 -0.387950 -0.343917 -0.270699 -0.229045 -0.220803 0.169353 0.177013 0.212928 0.232929 0.184475 0.196600 0.189760 0.185731 0.197869 0.193158 0.193137 0.235563 0.196045 0.214993 0.198183 0.195811 0.270772 0.218702 0.338156 0.306483 0.246509 0.234112 0.233602 0.00000 1.91949440e-02 -1.93625955e-02 -5.44847441e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0488 -0.0492 -1.3849 1.3866 -119.1763 -128.3462 -143.2484 -13.3923 -1.3499 -1.1044 11.0806 1.9108 -12.9914 -13.3923 -1.3499 -1.1044 6.2333 -25.7764 41.9296 -18.8107 -46.4684 -8.1677 -19.0068 -15.5462 30.8884 -2.9214 -8989.2842 -3170.0630 -787.9510 -625.1418 43.0958 -447.9720 99.0802 239.2738 107.3855 -2054.5544 -1743.4780 -665.9115 40.2636 108.3531 -104.8723 0 -1297.8796716 6.487E-9 6.232E-6 8.2381903,1.4206298,-9.6588201,-9.9568424,-1.0035929,-0.8211037 C01 [X(C17H23N3O1S1)] 0.0191949 -0.0193626 -0.5448474 @ 0.000008371 -0.000006035 -0.000004980 -0.000000886 0.000002072 -0.000001728 0.000001118 -0.000007250 -0.000001860 0.000007590 -0.000001780 -0.000007279 -0.000000900 -0.000000280 0.000007264 -0.000019706 -0.000007047 0.000001977 -0.000005876 0.000003087 -0.000004989 0.000024867 -0.000004775 -0.000020017 -0.000004396 -0.000002697 0.000001473 -0.000003027 -0.000004733 0.000003665 0.000010786 -0.000001085 -0.000003307 0.000015552 -0.000002436 -0.000021745 -0.000005272 0.000004899 0.000009795 -0.000000225 0.000006248 0.000005148 -0.000001165 0.000002560 0.000000220 0.000001618 0.000009116 -0.000004944 -0.000006307 -0.000004759 0.000012773 0.000000175 0.000019561 -0.000005596 -0.000003867 0.000003615 -0.000006362 0.000002527 0.000000362 -0.000000134 -0.000000077 -0.000003067 0.000000511 0.000004108 0.000002455 -0.000003871 0.000004397 0.000006623 0.000010778 -0.000000079 -0.000002956 0.000001650 0.000002514 -0.000007236 -0.000001498 -0.000007826 0.000000793 0.000012167 -0.000009204 0.000001299 -0.000004510 0.000001194 -0.000006153 -0.000001967 0.000002593 -0.000002805 -0.000001871 0.000000698 0.000000630 -0.000001800 0.000002887 -0.000002489 -0.000001753 0.000001209 -0.000001974 -0.000001068 0.000000835 -0.000001418 0.000002215 -0.000005042 0.000002825 0.000000202 -0.000005884 -0.000001441 0.000006145 -0.000001331 0.000000126 0.000006149 -0.000006144 0.000001221 -0.000000783 -0.000002202 0.000000035 0.000007725 -0.000012913 0.000004563 0.000001573 0.000004722 -0.000005776 0.000006541 -0.000004200 -0.000003164 0.000003423 0.000004103 0.000000816 0.000002798 0.000001925 0.000004547 0.000000072 0.000000821 0.000001338 -0.000001163 0.000001919 0.000002566 -0.000001041 294.2663999999998 AuxInfo=1/0/N:11,9,10,21,22,13,7,8,19,20,12,14,6,17,18,16,15,3,4,5,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,9.3,10.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:45SO1NNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s6;s6;s7;s8;s9s10;s3;s12;s4s13;s2s4;s5s15;s16;s1s17;s17;s18;s19;s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s13;s13;s14;s14;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000217751 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H23N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2663999999998 0 1 AuxInfo=1/0/N:11,9,10,21,22,13,7,8,19,20,12,14,6,17,18,16,15,3,4,5,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,9.3,10.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:45SO1NNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s6;s6;s7;s8;s9s10;s3;s12;s4s13;s2s4;s5s15;s16;s1s17;s17;s18;s19;s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s13;s13;s14;s14;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28438.inp" -scrdir="/scratch/" chk=000217751-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 000217751 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 32 16 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 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 2 2 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 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| 0.000327 0.000070 0.076763 0.025630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.395871e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1880.8446580709 274 632 274 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2663999999998 AuxInfo=1/0/N:11,9,10,21,22,13,7,8,19,20,12,14,6,17,18,16,15,3,4,5,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,9.3,10.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:45SO1NNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s6;s6;s7;s8;s9s10;s3;s12;s4s13;s2s4;s5s15;s16;s1s17;s17;s18;s19;s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s13;s13;s14;s14;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.029077 0.000000 7.744698 4.129961 0.000000 4.499409 2.348173 3.861738 0.000000 1.814290 3.612463 6.102270 2.691939 0.000000 8.131917 4.539079 1.485632 4.803847 6.667551 0.000000 9.464916 5.361323 2.462803 5.960869 7.982307 1.547510 0.000000 7.176570 3.691774 2.506802 4.482346 5.891357 1.549543 2.537618 0.000000 10.157936 6.226547 3.851688 7.118665 8.844386 2.565270 1.546474 2.984072 0.000000 8.056132 4.854006 3.875070 5.927624 7.003870 2.558138 2.969548 1.547611 2.548892 0.000000 9.409615 5.645783 4.352831 6.907990 8.274914 3.002796 2.550126 2.558459 1.547341 1.546989 0.000000 6.838138 4.168809 1.476987 3.142826 5.198799 2.533551 3.835242 3.164567 5.084655 4.593236 5.426891 0.000000 6.644198 4.123151 2.483477 2.503181 4.880270 3.849540 4.933374 4.380066 6.325448 5.899172 6.662448 1.544635 0.000000 5.962867 2.933403 3.060834 1.470585 4.150573 4.307183 5.267815 4.428203 6.617750 5.965620 6.700357 2.569801 1.546115 0.000000 4.050006 1.272605 4.288830 1.373774 2.450381 4.886815 5.965659 4.153537 6.918106 5.423383 6.424960 3.876626 3.638716 2.512633 0.000000 2.596900 2.437411 5.553538 2.421666 1.343905 5.986250 7.172788 5.046443 7.962949 6.105857 7.284934 4.947032 4.785796 3.831931 1.519093 0.000000 2.666177 3.014534 6.521200 3.799971 2.397874 6.694902 7.778989 5.499230 8.344226 6.260345 7.422245 6.094329 6.116806 5.128579 2.637210 1.457434 0.000000 1.812631 4.409306 7.693746 4.784292 2.599777 7.857331 9.032621 6.659109 9.549176 7.331237 8.591443 7.093307 7.091217 6.212331 3.837854 2.381641 1.431752 0.000000 4.026942 3.016280 6.717133 4.577993 3.762130 6.689438 7.556251 5.351812 7.950719 5.882648 6.868969 6.595222 6.760761 5.695745 3.232533 2.605255 1.422193 2.464023 0.000000 2.904292 5.463920 8.852552 6.140419 4.002362 8.864588 9.966178 7.544578 10.320309 7.992937 9.212801 8.346380 8.438072 7.539940 5.094228 3.719357 2.484504 1.410649 2.874956 0.000000 4.600592 4.388202 7.999854 5.959552 4.815659 7.829266 8.632743 6.398595 8.844660 6.668588 7.612836 7.909384 8.144845 7.100948 4.628554 3.836668 2.435028 2.803937 1.405532 2.467917 0.000000 4.160919 5.434647 8.970552 6.619378 4.911013 8.835000 9.769366 7.412675 9.983470 7.679150 8.753226 8.690576 8.886804 7.906969 5.394705 4.267372 2.825131 2.416030 2.462108 1.410678 1.423858 0.000000 8.461924 5.414416 2.166753 5.422572 7.083211 1.123175 2.169551 2.172422 2.793190 2.786828 3.356656 2.774905 4.262567 5.002388 5.596528 6.546626 7.264406 8.306064 7.355869 9.300966 8.445734 9.347833 0.000000 10.210961 6.165928 2.704038 6.475662 8.656045 2.187791 1.110579 3.503118 2.191833 3.981083 3.514367 4.035350 5.043048 5.592479 6.678392 7.944661 8.671345 9.912723 8.537081 10.910772 9.661412 10.780111 2.506610 0.000000 9.378704 4.877043 2.657064 5.727728 7.857810 2.164065 1.108921 2.792214 2.187178 3.367983 2.826871 4.109403 4.940251 4.978825 5.644806 6.943901 7.515145 8.848598 7.191921 9.771263 8.282230 9.500841 3.079737 1.785712 0.000000 6.987250 2.876666 2.692791 4.109389 5.648592 2.167809 2.806126 1.107363 3.398544 2.199118 2.854035 3.464349 4.360482 4.043427 3.607282 4.639285 5.041929 6.330563 4.751288 7.210710 5.849605 6.984785 3.082446 3.812189 2.603843 0.000000 6.251663 3.493675 2.790478 3.954053 5.032946 2.197088 3.505672 1.107325 3.989274 2.181498 3.511706 2.891430 4.097762 4.185388 3.645387 4.322013 4.832482 5.870363 4.910875 6.808400 5.978595 6.838013 2.512920 4.354937 3.805810 1.774976 0.000000 11.123800 6.952936 4.644701 7.957254 9.785600 3.520363 2.186401 3.985861 1.107363 3.512601 2.194103 5.979500 7.116435 7.354607 7.744909 8.851022 9.199635 10.448880 8.708647 11.187478 9.565703 10.766934 3.803329 2.524132 2.513075 4.220699 5.034779 0.000000 10.481352 6.930538 4.198328 7.595213 9.216190 2.846667 2.183599 3.403657 1.109918 2.833492 2.181032 5.254695 6.624021 7.127005 7.482293 8.443673 8.858665 9.976063 8.564902 10.751079 9.439892 10.489348 2.614489 2.508776 3.100748 4.085040 4.231413 1.779986 0.000000 8.358602 5.669443 4.219457 6.438128 7.379976 2.838017 3.386826 2.185484 2.829792 1.110597 2.178834 4.757332 6.198677 6.497297 6.058948 6.633268 6.832532 7.772506 6.593473 8.429980 7.338299 8.216685 2.604884 4.221246 4.056841 3.109265 2.498625 3.842588 2.662148 0.000000 7.637983 4.732762 4.681966 6.067825 6.778351 3.514217 3.973263 2.184556 3.511864 1.107123 2.192446 5.259686 6.465067 6.335106 5.338971 5.807418 5.713744 6.724006 5.193344 7.233632 5.815589 6.809768 3.796318 5.027569 4.190618 2.522317 2.508164 4.358681 3.843988 1.779465 0.000000 10.113174 6.581395 5.409868 7.915694 9.104391 4.005869 3.512473 3.519925 2.192296 2.193648 1.107636 6.432230 7.719912 7.778099 7.364381 8.109280 8.111800 9.209324 7.473422 9.704943 8.058344 9.160563 4.172841 4.358247 3.841829 3.867345 4.352067 2.541724 2.499737 2.499267 2.539830 0.000000 9.348822 5.225125 4.537190 6.768097 8.193955 3.414734 2.828482 2.834851 2.179425 2.178825 1.109404 5.694135 6.745614 6.548539 6.172581 7.091753 7.157831 8.407250 6.461961 8.996823 7.192283 8.433879 4.049366 3.837975 2.653161 2.682374 3.836194 2.501094 3.092326 3.090852 2.501304 1.782367 0.000000 8.645062 4.945693 1.030693 4.560907 6.953653 2.087946 2.526123 3.386263 4.025232 4.612142 4.832098 2.081752 2.759235 3.503894 5.125453 6.452970 7.470504 8.654575 7.659925 9.835851 8.955886 9.953432 2.604096 2.338746 2.714453 3.541251 3.783210 4.648887 4.339653 4.910812 5.506624 5.867098 5.010873 0.000000 7.413052 5.243253 2.175513 4.052662 5.864469 2.961239 4.233594 3.801677 5.387272 5.048943 5.889103 1.118476 2.185988 3.520781 4.862117 5.784542 6.937641 7.819863 7.512206 9.067895 8.787459 9.487128 2.776996 4.237493 4.730383 4.327883 3.482737 6.294202 5.334845 4.975773 5.797758 6.816815 6.325120 2.472652 0.000000 5.934269 3.658326 2.107080 2.768813 4.396284 2.686772 4.165287 2.758175 5.202862 4.152501 5.239708 1.105192 2.167582 2.747177 3.259714 4.123193 5.191928 6.132973 5.736357 7.353357 7.006560 7.718926 2.898284 4.604663 4.439251 3.107741 2.143691 6.189784 5.368811 4.306833 4.641900 6.192849 5.518520 2.976309 1.781909 0.000000 7.691758 4.882542 2.694809 3.428803 5.910488 4.164269 4.979945 4.978536 6.468651 6.464944 7.021974 2.182520 1.109164 2.166284 4.552244 5.791626 7.113194 8.131678 7.682979 9.476677 9.078161 9.882789 4.584833 4.869487 4.946166 4.932750 4.889981 7.139284 6.777546 6.773006 7.138462 8.094152 7.082531 2.539994 2.586762 3.084505 0.000000 6.335520 4.744144 3.433838 2.711009 4.650537 4.693441 5.893605 5.148233 7.229010 6.629880 7.531211 2.183029 1.109598 2.193585 3.990913 4.865442 6.270550 7.057974 7.113028 8.441540 8.471179 9.055846 4.926672 5.977880 5.989979 5.225088 4.673265 8.072833 7.425625 6.815781 7.144150 8.554079 7.683825 3.711920 2.429427 2.565747 1.777901 0.000000 6.462844 2.475993 2.642152 2.085848 4.697422 3.764387 4.512465 3.845421 5.844006 5.340839 5.902216 2.715678 2.174838 1.103170 2.574546 4.070131 5.168710 6.411006 5.458718 7.647236 6.848086 7.817099 4.641136 4.920481 4.067188 3.281332 3.850201 6.504708 6.475912 6.004336 5.723514 6.992848 5.639878 3.101159 3.787976 2.915631 2.580006 3.093383 0.000000 6.375930 3.596855 3.960283 2.114889 4.591294 5.289018 6.112233 5.483898 7.520268 7.015051 7.662053 3.514314 2.189362 1.108455 3.171483 4.392895 5.701132 6.727779 6.301406 8.063182 7.692949 8.469017 6.001411 6.339762 5.726187 5.020199 5.286764 8.177905 8.069858 7.579239 7.376449 8.752555 7.434489 4.204010 4.354188 3.808068 2.413819 2.604075 1.795853 0.000000 3.972616 3.221139 4.552660 1.027476 2.191773 5.501560 6.766353 5.200016 7.908538 6.609660 7.702265 3.557891 2.829065 2.176498 2.041769 2.472198 3.929596 4.636818 4.960774 6.041976 6.274122 6.727852 5.972651 7.235032 6.630388 4.962718 4.516681 8.796337 8.291836 7.003532 6.723354 8.680471 7.643339 5.227573 4.267631 3.125518 3.788298 2.611615 3.021708 2.587291 0.000000 4.828930 2.325275 6.045097 4.317772 4.188527 6.001978 6.724221 4.701555 7.141858 5.269431 6.097573 6.128477 6.322112 5.212784 2.949077 2.876490 2.168100 3.446663 1.093227 3.967818 2.197240 3.467879 6.775410 7.710338 6.267525 3.952706 4.455611 7.833687 7.844320 6.103930 4.656074 6.757316 5.586937 6.944453 7.112710 5.377009 7.158213 6.829641 4.791560 5.835903 4.909096 0.000000 3.140789 6.490908 9.769176 6.963711 4.596892 9.790565 10.944666 8.488918 11.285263 8.910160 10.177065 9.167827 9.238219 8.400345 6.020252 4.571810 3.480758 2.190805 3.969148 1.094215 3.461188 2.182493 10.160884 11.875089 10.794131 8.219697 7.694282 12.177639 11.663393 9.269902 8.143766 10.635499 10.010004 10.754447 9.822654 8.157518 10.294307 9.142071 8.591175 8.892738 6.742230 5.062033 0.000000 5.694584 4.860514 8.393105 6.701462 5.827699 8.104329 8.738534 6.641452 8.817544 6.732567 7.502321 8.478378 8.784038 7.717915 5.335195 4.755998 3.429906 3.898810 2.167034 3.451002 1.095012 2.181293 8.763584 9.801047 8.330817 6.035131 6.380395 9.445179 9.467393 7.467780 5.814696 7.854114 6.989085 9.321635 9.383637 7.620564 9.662846 9.212382 7.327489 8.315918 7.126386 2.536492 4.354539 0.000000 5.064497 6.457055 9.969545 7.713083 5.965261 9.753628 10.635996 8.289992 10.744163 8.414988 9.438892 9.729589 9.967920 8.990094 6.477621 5.362006 3.920600 3.411703 3.447276 2.168565 2.184094 1.095553 10.247205 11.672674 10.367943 7.876021 7.750150 11.495406 11.242344 8.931941 7.474916 9.749382 9.107981 10.956292 10.512451 8.746453 10.962442 10.142232 8.869443 9.549572 7.819527 4.369511 2.505365 2.503416 0.000000 C17H23N3OS 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 0 294.2663999999998 AuxInfo=1/0/N:11,9,10,21,22,13,7,8,19,20,12,14,6,17,18,16,15,3,4,5,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,9.3,10.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:45SO1NNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s6;s6;s7;s8;s9s10;s3;s12;s4s13;s2s4;s5s15;s16;s1s17;s17;s18;s19;s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s12;s13;s13;s14;s14;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3764094 0.1324521 0.1068412 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= 16653 NPrTT= 83151 LenC2= 14100 LenP2D= 43303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.18D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 260 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1297.34804784288 -1296.18358031430 1.164467528587 -1297.25687382412 -1.073293509829 -1296.08932243783 1.167551386292 -1297.82206179424 -1.732739356406 -1297.80481645966 0.017245334582 -1297.86643662577 -0.061620166113 -1297.87885800804 -0.012421382266 -1297.87948874827 -0.000630740240 -1297.87967745906 -0.000188710788 -1297.87971722502 -0.000039765957 -1297.87962069461 0.000096530410 -1297.87961881505 0.000001879560 -1297.87962160457 -0.000002789523 -1297.87962158199 0.000000022579 -1297.87962172058 -0.000000138587 -1297.87962173787 -0.000000017293 -1297.87962173849 -0.000000000620 -1297.87962173869 -0.000000000200 -1297.87962173872 -0.000000000029 -1297.87962174 20 1.292193004344e+03 -6.801467257673e+03 2.330549973519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133224. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 5.09D+02 1.22D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.97D+02 3.74D+00. 135 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.12D+00 1.44D-01. 135 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 4.92D-04 3.60D-03. 76 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.90D-07 3.18D-05. 8 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 1.72D-11 4.10D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 3.44D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 626 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.115 -25.995 255.012 33.687 21.334 158.159 428.638 -31.508 501.636 107.095 94.745 321.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4729S 2017-11-30T06:46:32.000+01:00 -88.13957 -18.73548 -14.04291 -14.02178 -13.96818 -10.00715 -9.96462 -9.95549 -9.93647 -9.92910 -9.92598 -9.92352 -9.91833 -9.91798 -9.91272 -9.91228 -9.89838 -9.88278 -9.88129 -9.87905 -9.87842 -9.87006 -7.73954 -5.76259 -5.75737 -5.74982 -0.94696 -0.88647 -0.84243 -0.81301 -0.79117 -0.73353 -0.72615 -0.70142 -0.69641 -0.67078 -0.65560 -0.64523 -0.60906 -0.58189 -0.56362 -0.54826 -0.53947 -0.52911 -0.51914 -0.51516 -0.48106 -0.47934 -0.44475 -0.42953 -0.42694 -0.42272 -0.41830 -0.40467 -0.40068 -0.39867 -0.38984 -0.38733 -0.37699 -0.36982 -0.36568 -0.36069 -0.35148 -0.34375 -0.33254 -0.32978 -0.32107 -0.31965 -0.31523 -0.30934 -0.30877 -0.30429 -0.29191 -0.28913 -0.28439 -0.26759 -0.26402 -0.26208 -0.25420 -0.24571 -0.23954 -0.21918 -0.21113 -0.20724 -0.15888 -0.10006 -0.05405 -0.04891 -0.04296 0.02340 0.03716 0.07464 0.08820 0.09373 0.10103 0.10358 0.10601 0.10916 0.11321 0.11428 0.11946 0.12166 0.12654 0.13067 0.13551 0.14086 0.14763 0.15366 0.15579 0.15839 0.16546 0.17516 0.18696 0.18876 0.19296 0.19692 0.19806 0.20195 0.20378 0.20943 0.21654 0.21719 0.21932 0.22301 0.22848 0.23133 0.23603 0.23733 0.23909 0.24626 0.25273 0.26105 0.26432 0.26700 0.27824 0.29386 0.29796 0.30152 0.30929 0.31255 0.31767 0.32223 0.32663 0.33301 0.33817 0.34747 0.34934 0.35386 0.35838 0.36123 0.36814 0.37018 0.37230 0.37814 0.38208 0.38457 0.38812 0.39108 0.40105 0.40293 0.40914 0.41550 0.42095 0.42696 0.43950 0.44737 0.45290 0.45957 0.47053 0.48367 0.48482 0.49082 0.49431 0.50307 0.51355 0.51719 0.52256 0.52797 0.54593 0.54830 0.55331 0.56136 0.57699 0.58695 0.59678 0.60790 0.64217 0.64748 0.65709 0.66508 0.68785 0.70013 0.70519 0.70781 0.72623 0.73988 0.74921 0.78558 0.81057 0.83325 0.84523 0.85090 0.85204 0.87392 0.88598 0.89364 0.90922 0.91934 0.94874 0.95661 0.96724 0.97395 0.97698 0.98411 1.00034 1.01437 1.01642 1.02848 1.04780 1.07585 1.08147 1.09494 1.11475 1.11792 1.12184 1.12973 1.14854 1.15393 1.15882 1.17380 1.18477 1.19935 1.20461 1.21349 1.22424 1.23502 1.27732 1.28868 1.32123 1.33611 1.35613 1.40801 1.42632 1.45881 1.47690 1.51060 1.61343 1.76225 5.06413 5.10876 5.16807 7.40746 22.27097 22.47336 22.48686 22.52302 22.55375 22.56078 22.60136 22.61002 22.61734 22.62697 22.66092 22.66812 22.67542 22.68717 22.70345 22.70917 22.77080 31.47711 31.52326 31.55553 41.58014 191.66144 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 S O N N 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 0.383180 -0.283487 -0.347591 -0.370194 -0.441592 0.017141 -0.456707 -0.396470 -0.394892 -0.403173 -0.385589 -0.368161 -0.407090 -0.355616 0.216061 0.006076 0.419084 -0.388183 -0.343815 -0.270632 -0.229085 -0.220789 0.169284 0.177033 0.212907 0.232830 0.184430 0.196583 0.189710 0.185729 0.197895 0.193168 0.193118 0.235565 0.196010 0.214898 0.198225 0.195852 0.270751 0.218702 0.338162 0.306470 0.246497 0.234126 0.233579 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 S O N N N C C C C C C C C C C C C C C C C C 0.383180 -0.283487 -0.112026 -0.032032 -0.441592 0.186425 -0.066767 0.020789 -0.008599 -0.019549 0.000696 0.042748 -0.013013 0.133836 0.216061 0.006076 0.419084 -0.388183 -0.037345 -0.024135 0.005041 0.012791 0.00000 -4.77089502e-02 -1.43812207e-02 -5.43251593e-01 2.53114982e+02 -2.59953140e+01 2.55012182e+02 3.36872290e+01 2.13341414e+01 1.58158638e+02 -11.3107 -3.6298 0.0012 0.0014 0.0018 7.1771 8.4491 14.6562 21.4342 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.6300 13.3015 20.7423 35.3018 57.2046 62.5507 101.1793 117.8831 150.2181 159.9391 196.9824 204.9035 210.7019 218.5999 245.4825 262.8648 305.8911 327.7377 340.0305 353.5264 362.1336 385.9250 420.9555 436.1000 444.5172 449.3035 482.7416 486.9851 491.8073 561.4688 573.0859 583.9448 653.8023 662.2802 689.7112 711.1456 714.1816 718.3363 752.1157 780.5480 785.4667 787.3612 789.5378 825.9751 843.6678 861.4841 878.7237 879.4555 891.8598 908.3830 921.8354 960.8418 967.9077 995.9564 1004.0761 1015.5736 1022.2765 1046.4978 1050.9217 1054.1404 1065.2732 1069.7328 1098.3338 1109.8221 1114.1354 1131.1990 1143.9207 1152.3033 1171.5272 1176.2625 1208.3310 1216.9416 1232.4629 1243.2780 1255.0282 1258.9045 1264.0157 1284.6966 1301.5585 1314.0537 1325.7714 1332.7869 1334.3444 1338.4122 1342.9075 1346.9313 1351.7532 1364.2291 1375.9981 1388.2304 1392.4042 1438.8189 1449.1281 1453.5434 1460.0483 1462.2496 1464.1230 1471.3745 1471.4760 1478.4195 1479.9406 1488.7144 1507.8920 1562.6698 1598.8162 1610.6997 2820.4318 2866.1182 2956.6727 2962.2109 2967.2484 2968.4416 2969.2176 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