Gaussian 09 GINC-KIMIK2027 CBGUSER 000149318 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.2301999999998 0 1 AuxInfo=1/0/N:19,24,23,21,15,22,20,16,8,6,11,17,18,9,14,12,10,4,7,5,13,3,1,2/E:(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47OONC3C3CC3CC3C3CC3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s5;s3s7;s7;s3;s10s12;s9;s10;s1s13;s2s13;s13;s12;s15s16;s14;s20;s22s23;s6;s6;s8;s8;s11;s11;s3;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6575.inp" -scrdir="/scratch/" chk=000149318.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149318 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 22 22 23 23 24 17 46 18 47 11 13 31 5 6 7 9 10 8 25 26 11 12 9 27 28 15 14 16 29 30 14 20 17 18 19 22 21 32 21 33 34 35 36 37 38 39 40 23 41 42 24 43 24 44 45 1.4228 0.9718 1.4225 0.972 1.4617 1.4547 1.0201 1.3671 1.5 1.3825 1.3728 1.3992 1.5489 1.0947 1.0949 1.4973 1.4098 1.5 1.0949 1.0949 1.3826 1.4339 1.4178 1.09 1.0929 1.4313 1.4035 1.5421 1.5408 1.5363 1.4114 1.3995 1.0849 1.4094 1.0869 1.0964 1.092 1.0961 1.0917 1.0967 1.0951 1.0969 1.3935 1.0852 1.087 1.3961 1.0873 1.3888 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 11 11 13 5 5 6 4 4 9 4 4 4 8 8 25 4 4 11 6 6 6 9 9 27 5 5 8 5 5 14 3 3 3 7 7 29 7 7 14 3 3 3 17 17 18 10 10 12 9 9 21 10 10 21 1 1 1 13 13 34 2 2 2 13 13 36 13 13 13 38 38 39 12 12 23 15 15 16 14 14 24 20 20 24 22 22 23 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 46 47 13 31 31 6 7 7 9 10 10 8 25 26 25 26 26 11 12 12 9 27 28 27 28 28 8 15 15 14 16 16 7 29 30 29 30 30 14 20 20 17 18 19 18 19 19 12 22 22 21 32 32 21 33 33 13 34 35 34 35 35 13 36 37 36 37 37 38 39 40 39 40 40 23 41 41 16 42 42 24 43 43 24 44 44 23 45 45 107.7166 107.7778 110.76 109.5072 109.9119 111.8402 119.3937 128.7661 109.7771 124.8944 125.3284 103.3615 111.5433 111.6019 110.549 110.0765 109.5792 118.1721 119.6408 122.1871 103.3272 110.9063 110.8655 111.1124 111.0952 109.433 111.6939 119.5543 128.7517 116.3672 114.4503 129.1825 112.1855 115.0968 111.6676 108.158 105.8147 103.1543 120.6268 119.713 119.6602 108.4151 108.4237 107.8406 112.5376 110.509 108.9831 119.077 123.1155 117.8074 118.476 121.1238 120.4002 121.1682 120.7749 118.057 111.6927 108.0922 103.7319 112.0497 112.8349 107.9902 110.9263 107.4941 104.7069 111.3074 114.1396 107.8552 111.2459 112.2648 111.2307 107.3471 107.4229 107.0755 121.004 123.2064 115.7753 121.0228 119.5918 119.3853 121.4948 120.9084 117.5969 119.934 120.0395 120.0258 120.0996 119.8889 120.0114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 46 46 46 47 47 47 13 13 13 31 31 31 11 11 11 31 31 31 6 6 7 7 5 5 5 7 7 7 5 5 6 6 4 4 10 10 4 4 9 9 4 4 4 25 25 25 26 26 26 4 4 4 12 12 12 4 4 11 11 6 6 27 27 28 28 5 5 8 8 5 5 16 16 5 5 14 14 7 7 20 20 7 7 14 14 3 3 3 18 18 18 19 19 19 3 3 3 17 17 17 19 19 19 3 3 3 17 17 17 18 18 18 10 10 12 12 9 9 32 32 10 10 33 33 12 12 41 41 14 14 43 43 20 20 44 44 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 17 17 17 18 18 18 11 11 11 11 11 11 13 13 13 13 13 13 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 9 9 9 9 9 9 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 13 34 35 13 36 37 7 29 30 7 29 30 17 18 19 17 18 19 9 10 9 10 8 25 26 8 25 26 11 12 11 12 8 15 8 15 14 16 14 16 9 27 28 9 27 28 9 27 28 3 29 30 3 29 30 14 20 14 20 5 15 5 15 5 15 21 32 21 32 12 22 12 22 21 33 21 33 10 22 10 22 23 41 23 41 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 38 39 40 38 39 40 38 39 40 24 43 24 43 16 42 16 42 15 42 15 42 24 44 24 44 23 45 23 45 22 45 22 45 -72.8608 50.8499 165.3259 -64.6247 173.4766 58.9511 179.5693 55.3308 -61.8296 -59.0521 176.7094 59.549 60.4516 -62.0084 -179.8737 -60.6882 176.8519 58.9865 0.0058 -179.9905 -179.988 0.0157 -0.022 118.7706 -118.2856 179.971 -61.2364 61.7074 -179.9951 -0.0213 0.0124 179.9861 0.0143 -179.9993 -179.9894 -0.003 -0.0027 179.9967 -179.9985 0.0009 0.0278 -119.0991 119.1147 -119.4513 121.4219 -0.3643 119.348 0.2211 -121.5651 89.9798 -142.0092 -32.0214 -89.9933 38.0177 148.0055 0.0148 -179.9864 179.9875 -0.0137 -0.027 179.9882 118.9573 -61.0275 -118.9551 61.0601 0.0081 -179.9966 179.9919 -0.0128 -0.0041 179.9878 179.9966 -0.0115 -0.0042 -179.9965 179.9951 0.0028 -0.002 -179.9943 179.9993 0.007 179.9972 1.4286 -0.004 -178.5727 177.2277 55.7805 -66.368 -62.8511 175.7017 53.5532 59.2388 -62.2084 175.6431 -177.0322 -57.3893 64.9844 63.0516 -177.3055 -54.9318 -59.8974 59.7454 -177.8808 -62.2677 177.4107 57.4476 56.0724 -64.2491 175.7878 -179.7721 59.9064 -60.0568 -179.9979 -0.0166 -0.0059 179.9753 -0.0115 -179.9968 179.9931 0.0078 0.0097 179.9951 -179.9978 -0.0124 -0.0004 -179.6787 178.6697 -1.0085 0.0017 179.9224 -179.9802 -0.0594 0.0016 -179.9191 179.6799 -0.2407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 15745 LenP2D= 49548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.99D-05 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00289 0.00363 0.00505 0.00567 0.00733 0.00931 0.01315 0.01462 0.01533 0.01611 0.01642 0.01776 0.01819 0.01843 0.01906 0.01911 0.01971 0.02026 0.02031 0.02056 0.02092 0.02100 0.02110 0.02183 0.02189 0.02208 0.02212 0.02236 0.02341 0.03891 0.04024 0.04963 0.05094 0.05331 0.05384 0.05428 0.05647 0.05651 0.05711 0.05897 0.05906 0.06326 0.06464 0.06572 0.08321 0.08343 0.08356 0.10074 0.10677 0.11906 0.12245 0.13227 0.13353 0.14005 0.14345 0.15219 0.15664 0.15922 0.15986 0.15998 0.15999 0.16000 0.16000 0.16004 0.16022 0.16129 0.16397 0.16586 0.20196 0.21476 0.22013 0.22125 0.22500 0.22700 0.23153 0.23549 0.24586 0.24662 0.24925 0.24962 0.25016 0.25490 0.26554 0.26917 0.27599 0.29232 0.29421 0.30868 0.32029 0.33128 0.33815 0.33986 0.34056 0.34082 0.34192 0.34250 0.34251 0.34267 0.34307 0.34387 0.34565 0.34629 0.34853 0.35135 0.35150 0.35183 0.35242 0.35256 0.35389 0.35433 0.35905 0.36360 0.37690 0.38067 0.39438 0.40304 0.40550 0.41184 0.42058 0.42705 0.43644 0.44202 0.44358 0.44736 0.45526 0.45854 0.45896 0.46329 0.47088 0.47321 0.48526 0.48938 0.52935 0.53327 RFO step: Lambda=-1.52326218D-07. 1 2 0.00121148 0.00000090 0.00000047 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.80910 1.87149 2.76380 1.88971 2.81312 2.80837 1.94165 2.71614 2.89405 2.62176 2.68584 2.68556 2.97841 2.09058 2.09087 2.87801 2.77501 2.88513 2.08956 2.09071 2.64485 2.76468 2.70167 2.09406 2.10319 2.74269 2.70563 2.96097 2.94778 2.91975 2.69680 2.70365 2.07073 2.66104 2.06905 2.09894 2.08513 2.08520 2.10129 2.09424 2.08660 2.08528 2.64717 2.06629 2.07154 2.64750 2.06914 2.68897 2.07054 2.07026 1.89954 1.86255 2.10919 1.95949 1.96879 1.89237 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1.85209 1.92277 1.90481 1.91550 1.89584 1.94537 1.93590 1.90628 1.90915 1.88682 1.87845 2.12008 2.06895 2.09344 2.13133 2.07514 2.07672 2.11998 2.08294 2.08027 2.09604 2.09422 2.09290 2.08986 2.09715 2.09616 -1.28072 0.87437 2.90372 -0.88294 -2.96873 1.26538 -2.94987 1.23264 -0.82290 -0.55886 -2.65954 1.56810 1.14602 -0.96157 -3.03968 -1.24136 2.93423 0.85613 -0.01919 3.11341 3.13737 -0.01322 0.04186 2.15514 -2.05144 -3.11694 -1.00366 1.07294 3.11103 -0.00179 -0.01166 -3.12448 -0.01319 3.13151 3.13738 -0.00110 0.01155 -3.12991 -3.14009 0.00164 -0.04776 -2.15905 2.05030 -2.16776 2.00414 -0.06971 2.04982 -0.06147 -2.13532 1.97381 -2.21663 -0.20158 -1.19727 0.89547 2.91053 0.01767 -3.13176 -3.09514 0.03862 0.03845 -3.10678 2.14722 -0.99802 -2.06016 1.07779 -0.00007 -3.14076 -3.13773 0.00477 0.00454 -3.13543 -3.13720 0.00602 -0.00105 3.14054 3.14069 -0.00090 -0.01908 3.12094 3.13020 -0.01297 -3.11852 0.06387 0.01547 -3.08531 -3.11408 1.00783 -1.08320 -1.01495 3.10696 1.01593 1.09812 -1.06316 3.12899 -3.05028 -0.99518 1.08055 1.12189 -3.10620 -1.03046 -0.99524 1.05985 3.13559 -1.20325 2.94806 0.88047 0.89494 -1.23694 2.97866 3.00938 0.87750 -1.19009 -3.14111 0.00130 0.00210 -3.13867 0.00060 -3.14084 3.14131 -0.00014 -0.00002 3.14143 3.14158 -0.00017 -0.00679 -3.14065 3.09344 -0.04042 0.00683 -3.14011 -3.13558 0.00067 -0.00458 -3.14083 3.12929 -0.00696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000015 0.006255 0.001212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.091136e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 22 22 23 23 24 17 46 18 47 11 13 31 5 6 7 9 10 8 25 26 11 12 9 27 28 15 14 16 29 30 14 20 17 18 19 22 21 32 21 33 34 35 36 37 38 39 40 23 41 42 24 43 24 44 45 1.4865 0.9904 1.4625 1.0 1.4886 1.4861 1.0275 1.4373 1.5315 1.3874 1.4213 1.4211 1.5761 1.1063 1.1064 1.523 1.4685 1.5267 1.1057 1.1064 1.3996 1.463 1.4297 1.1081 1.113 1.4514 1.4318 1.5669 1.5599 1.5451 1.4271 1.4307 1.0958 1.4082 1.0949 1.1107 1.1034 1.1034 1.112 1.1082 1.1042 1.1035 1.4008 1.0934 1.0962 1.401 1.0949 1.4229 1.0957 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 18 11 11 13 5 5 6 4 4 9 4 4 4 8 8 25 4 4 11 6 6 6 9 9 27 5 5 8 5 5 14 3 3 3 7 7 29 7 7 14 3 3 3 17 17 18 10 10 12 9 9 21 10 10 21 1 1 1 13 13 34 2 2 2 13 13 36 13 13 13 38 38 39 12 12 23 15 15 16 14 14 24 20 20 24 22 22 23 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 46 47 13 31 31 6 7 7 9 10 10 8 25 26 25 26 26 11 12 12 9 27 28 27 28 28 8 15 15 14 16 16 7 29 30 29 30 30 14 20 20 17 18 19 18 19 19 12 22 22 21 32 32 21 33 33 13 34 35 34 35 35 13 36 37 36 37 37 38 39 40 39 40 40 23 41 41 16 42 42 24 43 43 24 44 44 23 45 45 108.8357 106.7164 120.8477 112.2708 112.8032 108.4248 120.254 131.3143 112.0752 124.0531 123.8697 105.2362 111.9334 111.1275 111.3355 110.755 106.5416 120.7904 118.3699 120.8194 104.8521 111.4395 111.1946 111.67 111.1464 106.6346 109.3362 119.0487 131.6148 116.6288 116.1394 127.2318 111.0594 108.6541 113.0386 109.396 108.2165 106.3277 121.4051 120.3269 118.2665 110.2254 109.1036 107.6579 109.8926 110.1574 109.7662 119.2776 121.7719 118.9504 118.385 121.6544 119.9606 120.4415 120.6837 118.8749 113.9898 110.1293 103.7461 109.4674 110.5177 108.7765 112.901 106.1169 110.1713 109.1383 109.7473 108.6227 111.4542 110.9348 109.2132 109.3912 108.1072 107.6211 121.4778 118.5546 119.9267 122.1157 118.9007 118.9836 121.4688 119.3414 119.1898 120.0946 119.9845 119.9194 119.736 120.1571 120.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 46 46 46 47 47 47 13 13 13 31 31 31 11 11 11 31 31 31 6 6 7 7 5 5 5 7 7 7 5 5 6 6 4 4 10 10 4 4 9 9 4 4 4 25 25 25 26 26 26 4 4 4 12 12 12 4 4 11 11 6 6 27 27 28 28 5 5 8 8 5 5 16 16 5 5 14 14 7 7 20 20 7 7 14 14 3 3 3 18 18 18 19 19 19 3 3 3 17 17 17 19 19 19 3 3 3 17 17 17 18 18 18 10 10 12 12 9 9 32 32 10 10 33 33 12 12 41 41 14 14 43 43 20 20 44 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 17 17 17 18 18 18 11 11 11 11 11 11 13 13 13 13 13 13 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 9 9 9 9 9 9 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 13 34 35 13 36 37 7 29 30 7 29 30 17 18 19 17 18 19 9 10 9 10 8 25 26 8 25 26 11 12 11 12 8 15 8 15 14 16 14 16 9 27 28 9 27 28 9 27 28 3 29 30 3 29 30 14 20 14 20 5 15 5 15 5 15 21 32 21 32 12 22 12 22 21 33 21 33 10 22 10 22 23 41 23 41 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 38 39 40 38 39 40 38 39 40 24 43 24 43 16 42 16 42 15 42 15 42 24 44 24 44 23 45 23 45 22 45 22 -73.2923 50.1862 166.4553 -50.5678 -170.0746 72.5209 -169.0162 70.6136 -47.1614 -31.9271 -152.2973 89.9276 65.668 -55.0863 -174.1541 -71.2149 168.0307 48.963 -1.0944 178.4102 179.7583 -0.7371 2.3869 123.4636 -117.5471 -178.5938 -57.5171 61.4722 178.2772 -0.0981 -0.6456 -179.021 -0.7513 179.4415 179.743 -0.0642 0.6392 -179.3488 -179.9137 0.0983 -2.7225 -123.6905 117.4847 -124.1896 114.8424 -3.9824 117.4578 -3.5102 -122.3351 113.0272 -127.0431 -11.5982 -68.6374 51.2923 166.7372 0.9866 -179.4669 -177.3883 2.1583 2.1915 -178.034 123.0072 -57.2182 -118.0478 61.7268 -0.006 -179.9502 -179.7626 0.2931 0.2608 -179.6441 -179.7528 0.3423 -0.0644 179.9372 179.9491 -0.0493 -1.0699 178.8377 179.3745 -0.7179 -178.6979 3.6291 0.8627 -176.8103 -178.4827 57.6811 -62.1076 -58.2023 177.9615 58.1728 62.8578 -60.9784 179.2329 -174.785 -57.0372 61.8911 64.2573 -177.995 -59.0666 -57.0376 60.7101 179.6385 -68.8895 168.9503 50.4896 51.3314 -70.8288 170.7105 172.4671 50.3068 -68.1538 -179.9836 0.068 0.1112 -179.8372 0.0369 -179.9547 179.9821 -0.0095 0.0 179.9915 179.9985 -0.01 -0.3833 -179.9444 177.2583 -2.3028 0.3819 -179.9213 -179.6697 0.0272 -0.2509 -179.9479 179.3105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:19,24,23,21,15,22,20,16,8,6,11,17,18,9,14,12,10,4,7,5,13,3,1,2/E:(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47OONC3C3CC3CC3C3CC3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s5;s3s7;s7;s3;s10s12;s9;s10;s1s13;s2s13;s13;s12;s15s16;s14;s20;s22s23;s6;s6;s8;s8;s11;s11;s3;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.754457 0.000000 3.699510 3.691322 0.000000 6.080869 6.610114 3.258265 0.000000 7.442173 7.887642 4.465612 1.367078 0.000000 5.634727 6.788848 3.613066 1.499983 2.375831 0.000000 5.595219 5.597703 2.455868 1.382452 2.373869 2.599602 0.000000 7.076088 8.332486 5.050156 2.392222 2.378432 1.548867 3.754872 0.000000 7.967895 8.801610 5.350539 2.241282 1.372756 2.391703 3.540042 1.500042 0.000000 8.355491 8.389809 5.078345 2.452588 1.399202 3.725578 2.846600 3.730354 2.462445 0.000000 4.168319 4.177976 1.461718 2.471334 3.731543 3.032279 1.497272 4.501994 4.704169 4.343035 0.000000 6.680371 6.169074 3.331110 2.413811 2.750869 3.853448 1.409799 4.744764 4.112575 2.469665 2.545230 0.000000 2.454438 2.441928 1.454744 4.529697 5.815447 4.612522 3.742973 6.113008 6.618397 6.484051 2.400071 4.608114 0.000000 8.005055 7.594417 4.589529 2.822813 2.407456 4.308667 2.468187 4.752938 3.713542 1.433878 3.855774 1.431262 5.946790 0.000000 9.346639 10.136350 6.641870 3.540166 2.380858 3.754532 4.738772 2.599652 1.382624 2.864493 6.009787 5.042648 7.952501 4.289662 0.000000 9.696108 9.804035 6.438611 3.671487 2.368570 4.710093 4.251945 4.269928 2.785083 1.417803 5.744200 3.830634 7.858336 2.575846 2.445008 0.000000 1.422770 3.007957 2.431390 4.670347 6.028765 4.302288 4.215282 5.784699 6.591558 6.944278 2.843950 5.360587 1.542089 6.643383 7.969722 8.278538 0.000000 3.020571 1.422473 2.430437 5.298914 6.535662 5.645517 4.220112 7.176145 7.514961 6.983450 2.860100 4.757498 1.540771 6.179249 8.823169 8.396542 2.563866 0.000000 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0.87347 0.22468 0.24558 0.15786 1.17431 0.81391 0.75087 0.56220 0.94862 0.92845 0.76528 0.19439 0.01456 0.25151 1.17439 0.81408 0.75559 0.50060 0.94026 0.91733 0.75997 0.16457 -0.02913 0.24714 1.17433 0.81396 0.74996 0.55343 0.94478 0.92452 0.76461 0.22737 0.06615 0.24660 1.17436 0.81405 0.75340 0.52729 0.92893 0.94368 0.75881 0.03158 0.11422 0.24025 1.17436 0.81407 0.75365 0.51876 0.92539 0.94185 0.76404 0.00488 0.12383 0.24063 0.51885 0.25491 0.51685 0.23364 0.51614 0.24305 0.51611 0.24613 0.52350 0.23836 0.52893 0.25094 0.51257 0.25172 0.52177 0.23031 0.52177 0.24336 0.52214 0.27838 0.52423 0.23338 0.51834 0.24103 0.52790 0.26785 0.51515 0.28665 0.51159 0.25496 0.50978 0.23428 0.52282 0.22163 0.52025 0.25197 0.52228 0.23639 0.52124 0.24465 0.52084 0.24625 0.49536 0.15009 0.48768 0.14898 1.4841 3.3622 -0.4702 3.7051 -150.1702 -128.1242 -144.8918 -10.1982 3.7387 -3.5663 -9.1081 12.9379 -3.8297 -10.1982 3.7387 -3.5663 222.1242 -22.0865 7.8498 43.1378 53.0528 -45.9087 -4.7106 6.0736 -10.6210 23.0879 -8782.9554 -3091.6518 -456.3428 -363.2755 138.7561 18.8523 -7.5566 -16.5280 7.8115 -1903.6553 -1506.2710 -670.7457 -93.0234 43.8727 18.1347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:19,24,23,21,15,22,20,16,8,6,11,17,18,9,14,12,10,4,7,5,13,3,1,2/E:(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47OONC3C3CC3CC3C3CC3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s5;s3s7;s7;s3;s10s12;s9;s10;s1s13;s2s13;s13;s12;s15s16;s14;s20;s22s23;s6;s6;s8;s8;s11;s11;s3;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.776913 0.000000 3.845107 3.794166 0.000000 6.395168 6.914431 3.508274 0.000000 7.775891 8.277529 4.730525 1.437319 0.000000 6.097515 7.115685 4.131941 1.531463 2.408876 0.000000 5.875577 5.925958 2.482912 1.387375 2.449508 2.660002 0.000000 7.519273 8.681583 5.571808 2.469442 2.405823 1.576104 3.841289 0.000000 8.382766 9.224679 5.786454 2.370955 1.421284 2.459402 3.668678 1.526747 0.000000 8.644471 8.815422 5.201149 2.524501 1.421138 3.781600 2.932224 3.776175 2.508191 0.000000 4.541501 4.453716 1.488640 2.531302 3.854752 3.181996 1.522976 4.671710 4.897283 4.454716 0.000000 6.937971 6.581490 3.184558 2.453024 2.809763 3.943502 1.468469 4.839258 4.223695 2.514695 2.601436 0.000000 2.561015 2.519503 1.486126 4.789462 6.097759 5.097363 3.877694 6.598024 7.038348 6.666514 2.587156 4.638430 0.000000 8.257205 8.028679 4.535208 2.884120 2.454341 4.388458 2.546380 4.829620 3.797460 1.463006 3.938569 1.451370 6.013947 0.000000 9.751059 10.573459 7.051449 3.674973 2.431182 3.844874 4.867520 2.669836 1.399592 2.893196 6.200870 5.135681 8.353474 4.350184 0.000000 9.994226 10.242509 6.599818 3.778577 2.419453 4.796142 4.353633 4.348259 2.844952 1.429660 5.875102 3.874095 8.063659 2.591395 2.484346 0.000000 1.486513 3.057586 2.504740 4.941050 6.310256 4.764562 4.421979 6.218018 6.974268 7.160377 3.168130 5.515739 1.566877 6.801295 8.336504 8.509208 0.000000 3.032753 1.462542 2.481784 5.546751 6.880423 5.902964 4.493182 7.467437 7.891111 7.371539 3.044181 5.128202 1.559900 6.577061 9.217182 8.800031 2.559627 0.000000 3.075846 2.971251 2.447202 5.843942 7.012672 6.263072 4.901389 7.661842 7.989823 7.422756 3.864294 5.383492 1.545065 6.668829 9.226408 8.762587 2.551634 2.539814 0.000000 6.942000 6.066569 3.175655 3.763085 4.241371 5.167306 2.515863 6.208841 5.655057 3.811863 2.972941 1.431758 4.445820 2.474790 6.544447 5.063013 5.649416 4.674755 4.989141 0.000000 10.467824 11.013362 7.379104 4.200830 2.769897 4.807844 5.118128 3.915546 2.430977 2.463099 6.590806 4.968534 8.785570 3.850930 1.430708 1.408164 9.004970 9.600187 9.551465 6.270838 0.000000 9.335125 8.826481 5.510923 4.310005 3.781376 5.814874 3.835697 6.185224 5.024872 2.524999 5.079675 2.479560 6.947520 1.427087 5.316045 3.080347 7.917238 7.403872 7.421864 2.820268 4.484224 0.000000 8.195529 7.103057 4.465255 4.924032 5.103791 6.401906 3.807749 7.287262 6.517278 4.314776 4.372222 2.471194 5.652737 2.851841 7.195695 5.310514 6.951620 5.793826 5.971978 1.400823 6.654288 2.442369 0.000000 9.319766 8.438697 5.495393 5.147932 4.920796 6.678797 4.330180 7.279739 6.254016 3.811184 5.262817 2.861978 6.808979 2.467147 6.667945 4.480916 7.992728 7.086521 7.136489 2.446645 5.883349 1.400995 1.422944 0.000000 5.307115 6.666891 3.811744 2.198848 3.195456 1.106285 3.028785 2.230859 3.250442 4.508753 3.203813 4.385484 4.576607 4.991013 4.593096 5.554557 4.020566 5.568369 5.651162 5.479613 5.575825 6.402146 6.770484 7.170024 0.000000 6.011088 6.907050 4.393756 2.188863 3.148416 1.106443 3.037212 2.223574 3.197463 4.450555 3.231955 4.373302 5.199010 4.947573 4.524736 5.481142 4.789191 5.751921 6.534225 5.481818 5.498384 6.350187 6.754389 7.129896 1.773437 0.000000 8.057849 9.212753 6.355725 3.256900 3.184835 2.231772 4.583895 1.105745 2.190980 4.488481 5.310142 5.598791 7.306787 5.573693 3.031854 4.934273 6.836808 8.037671 8.479885 6.951946 4.348137 6.901380 8.028397 8.008642 2.947871 2.373216 0.000000 7.580085 9.040669 5.944745 3.211207 3.147656 2.229119 4.527670 1.106354 2.184876 4.451267 5.268660 5.537340 6.873245 5.523610 3.047925 4.913972 6.342979 7.903086 7.808967 6.883207 4.349212 6.854581 7.964429 7.954846 2.379670 2.980686 1.774007 0.000000 4.922258 4.224023 2.121147 3.283288 4.495578 4.001022 2.160633 5.460125 5.604317 4.918505 1.108130 2.832222 2.937254 4.209673 6.857293 6.329485 3.729916 2.805725 4.227829 2.832240 7.144179 5.179931 4.144255 5.165210 4.172155 3.831365 5.974594 6.172250 0.000000 4.173097 4.545258 2.179794 2.594537 4.024229 2.666256 2.148926 4.237458 4.794462 4.914788 1.112959 3.490661 2.848793 4.684354 6.170611 6.277945 2.855811 3.299841 4.286083 4.046941 6.785255 5.939618 5.443381 6.260331 2.592038 2.479119 4.745970 4.803435 1.777659 0.000000 4.212429 4.589770 1.027479 3.360143 4.434355 4.000993 2.551908 5.287501 5.434711 4.894147 2.105020 3.185435 2.109001 4.346469 6.639087 6.222334 2.836825 3.396573 2.601976 3.382371 6.955632 5.336463 4.587729 5.447454 3.573320 4.507273 6.190142 5.518205 2.959406 2.702464 0.000000 10.378121 11.383242 7.935372 4.554425 3.439871 4.423849 5.827199 2.995876 2.183874 3.988613 7.080724 6.199653 9.172236 5.445947 1.095785 3.467349 9.012130 10.066559 10.062328 7.617194 2.193981 6.391467 8.290685 7.753127 5.102927 5.036845 3.099326 3.141364 7.765988 6.930852 7.505432 0.000000 10.782584 10.848182 7.230093 4.705279 3.428164 5.831959 5.071512 5.442681 3.939114 2.200064 6.583060 4.311020 8.713413 2.882219 3.462333 1.094893 9.297276 9.397730 9.315168 5.289666 2.161196 2.828423 5.245322 4.177518 6.571338 6.494962 6.013401 5.991821 6.944104 7.104046 6.858135 4.349388 0.000000 2.140047 4.070504 2.736111 4.757341 6.024280 4.494850 4.441322 5.804135 6.575851 6.919993 3.483460 5.551374 2.201997 6.702325 7.891322 8.193910 1.110709 3.522574 2.797309 5.854685 8.600101 7.854620 7.140432 8.053647 3.590558 4.735911 6.514713 5.759082 4.285467 3.180551 2.650764 8.515654 9.008478 0.000000 2.051029 3.412470 2.784285 4.544871 5.962065 4.179716 4.167830 5.664938 6.536865 6.927167 2.888203 5.418139 2.210100 6.680976 7.929744 8.268835 1.103402 2.791576 3.514199 5.701491 8.685299 7.883674 7.067879 8.058860 3.538844 3.994169 6.145981 5.889257 3.389456 2.236918 3.253616 8.564054 9.114982 1.800036 0.000000 4.054276 2.062183 2.695249 5.781689 7.005874 6.391913 4.559021 7.923459 8.150635 7.286993 3.285775 4.876198 2.186206 6.308848 9.411937 8.700880 3.514773 1.103440 2.773412 4.138383 9.633880 6.949485 5.083936 6.448705 6.175497 6.299232 8.534210 8.425518 2.837667 3.839246 3.597657 10.332443 9.184112 4.358233 3.794644 0.000000 3.356972 2.120623 2.747434 5.175676 6.540892 5.424129 4.220175 6.996066 7.487249 7.122471 2.728047 4.999602 2.200416 6.429328 8.830553 8.545259 2.788467 1.111952 3.506453 4.715198 9.279281 7.345140 5.911843 7.139255 5.216781 5.091406 7.441693 7.528457 2.306278 2.761282 3.737953 9.647982 9.194591 3.795816 2.561904 1.799347 0.000000 3.334787 3.953764 2.789772 5.812507 6.892455 6.152264 5.051553 7.426701 7.766804 7.343987 4.230045 5.573263 2.206342 6.728227 8.955261 8.611240 2.744706 3.515846 1.108223 5.371854 9.315145 7.521316 6.345992 7.368364 5.426567 6.574853 8.312090 7.427718 4.822738 4.583841 2.526834 9.740697 9.188082 2.532955 3.778875 3.821943 4.371293 0.000000 2.854990 2.555487 3.413146 6.832836 8.051776 7.146226 5.895382 8.577990 8.997996 8.497009 4.729950 6.408610 2.196725 7.727588 10.262117 9.849236 2.894644 2.715044 1.104183 5.933040 10.627134 8.457544 6.871689 8.098239 6.488141 7.324289 9.346670 8.704464 4.970200 5.037335 3.673040 11.075448 10.405634 3.293546 3.880285 3.016245 3.755578 1.805531 0.000000 4.118184 3.410370 2.603536 5.985303 7.041560 6.652335 4.888037 8.021729 8.150565 7.240436 4.013485 5.064361 2.174177 6.313168 9.318729 8.559084 3.502574 2.834639 1.103482 4.428616 9.479245 6.880043 5.226696 6.429003 6.175099 6.966406 8.876291 8.244990 4.233737 4.679472 2.759117 10.225919 8.995382 3.754343 4.350525 2.619188 3.830772 1.790524 1.781738 0.000000 6.100442 5.011490 2.529307 4.091087 4.868525 5.314090 2.714225 6.553734 6.234776 4.687186 2.560899 2.177649 3.587464 3.462212 7.263469 6.013969 4.912507 3.652428 4.149188 1.093431 7.144796 3.912958 2.164765 3.437887 5.476728 5.518365 7.278192 7.192634 2.259319 3.656946 2.988965 8.304153 6.324359 5.264499 5.024760 3.052395 3.780642 4.696726 5.013368 3.591263 0.000000 11.543779 12.100011 8.448414 5.296462 3.866107 5.849487 6.198320 4.833525 3.419894 3.449338 7.679968 5.962723 9.861622 4.747191 2.182789 2.163467 10.083004 10.683208 10.587906 7.209775 1.096214 5.159404 7.463239 6.552385 6.603457 6.521041 5.160657 5.171142 8.213850 7.879767 7.998717 2.507762 2.468066 9.649779 9.770734 10.692914 10.367272 10.322146 11.670675 10.488918 8.129301 0.000000 10.326414 9.908675 6.524779 4.966664 4.152509 6.402103 4.723908 6.525138 5.200558 2.749214 6.061156 3.472278 7.978827 2.183307 5.197833 2.752002 8.887692 8.481451 8.432456 3.915155 4.127138 1.094940 3.431653 2.158232 7.046713 6.981282 7.198184 7.160712 6.202610 6.855086 6.278487 6.214689 2.138959 8.758375 8.834310 8.043094 8.402660 8.463845 9.483183 7.897719 5.007744 4.600134 0.000000 8.433752 7.031308 4.902211 5.891450 6.170614 7.326926 4.682098 8.300088 7.588728 5.410427 4.985503 3.460910 5.888500 3.947498 8.290218 6.385395 7.311963 5.848758 6.049600 2.167249 7.740288 3.433788 1.095684 2.186456 7.630465 7.623454 9.035803 8.967380 4.618736 6.078489 5.118018 9.384919 6.261133 7.592478 7.507358 4.984297 6.072452 6.530975 6.836712 5.178172 2.494204 8.529535 4.333446 0.000000 10.295378 9.283680 6.496360 6.219827 5.900369 7.750772 5.425652 8.286976 7.184516 4.692385 6.327260 3.957505 7.758304 3.457621 7.466966 5.136436 9.000747 7.980000 7.978086 3.437941 6.541082 2.169124 2.188343 1.095533 8.250616 8.204432 9.002652 8.951515 6.175637 7.338628 6.440756 8.531441 4.624140 9.067708 9.104328 7.259857 8.075605 8.216649 8.903742 7.187058 4.341430 7.080805 2.485383 2.518983 0.000000 0.990351 3.112634 4.173596 6.920618 8.248250 6.695101 6.370287 8.068084 8.875131 9.054967 5.112953 7.335064 2.850626 8.629153 10.210192 10.384841 2.034973 3.501285 2.838195 7.271364 10.883857 9.646407 8.456237 9.582393 5.838000 6.735998 8.688034 8.041290 5.550262 4.878544 4.385232 10.844153 11.137741 2.346030 2.873869 4.391574 4.058593 2.925043 2.435683 3.912732 6.429066 11.944097 10.630477 8.643449 10.521007 0.000000 1.936946 0.999994 3.999223 6.955812 8.358613 6.948342 6.125652 8.490200 9.181514 9.037078 4.633588 6.960257 2.605799 8.389491 10.556768 10.453378 2.589863 1.995086 3.132588 6.624523 11.115228 9.301499 7.756279 9.038566 6.390831 6.720018 8.989297 8.764286 4.576903 4.509926 4.702788 11.297558 11.135539 3.599427 2.933159 2.875811 2.440995 3.928504 2.656654 3.841112 5.619603 12.207769 10.363771 7.784571 9.935969 2.368905 0.000000 0.3854507 0.1403066 0.1080189 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= 275 275 276 276 276 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 92379 LenC2= 15582 LenP2D= 48754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.33D-05 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 275 275 275 275 276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1017.44055037420 -1017.57446029885 -0.133909924654 -1017.82961173200 -0.255151433145 -1017.83821943297 -0.008607700975 -1017.84496730850 -0.006747875531 -1017.84621400062 -0.001246692116 -1017.84626509355 -0.000051092935 -1017.84627185291 -0.000006759356 -1017.84627996370 -0.000008110795 -1017.84628063346 -0.000000669756 -1017.84628043688 0.000000196580 -1017.84628076522 -0.000000328339 -1017.84628077391 -0.000000008698 -1017.84628077456 -0.000000000648 -1017.84628077456 0.000000000000 -1017.84628077455 0.000000000018 -1017.84628077455 -0.000000000001 -1017.84628077 17 1.014661143008e+03 -6.436225674060e+03 2.370783220614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.83885285e-01 1.32280038e+00 -1.84983761e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028004634 0.008223695 0.019491969 -0.029046986 -0.019708659 -0.009521035 0.006772225 -0.016424577 0.000994815 -0.057101503 -0.020627997 0.007446702 0.019446212 -0.009724922 -0.003566708 0.001555723 0.005513381 0.000930858 -0.012711396 0.029634800 0.001050194 -0.002754496 0.002673169 -0.000314122 0.028510530 0.033208341 -0.002881651 0.014506822 0.001946499 -0.002030500 0.024073432 0.003434949 0.013503964 0.004189390 -0.006524697 -0.001220958 -0.002942448 -0.001645406 -0.012680811 0.004178197 -0.012871514 -0.000954523 0.002543388 0.015594511 0.000249016 0.009270319 -0.004164318 -0.001369647 0.000943664 -0.002221206 0.004548357 -0.000200417 0.000053131 0.004819596 -0.004485456 0.001752408 -0.000943899 -0.006912234 -0.022733635 -0.000599189 0.005019153 -0.018556682 -0.001259145 0.006815444 -0.007116932 -0.001092755 -0.018505717 -0.000662594 0.002727763 0.021225440 -0.003605048 -0.002877147 -0.007810963 0.002793548 -0.001735572 -0.007312856 0.001463937 0.003772931 0.002014530 0.006993549 0.002592081 0.001376905 0.007177632 -0.002628456 -0.007972157 -0.008509441 -0.004721305 -0.000731717 0.010936233 0.007351420 0.006828365 0.003959568 -0.008547761 0.003851815 0.006744152 -0.000336377 0.002947157 -0.005488103 -0.000574150 0.011968888 0.004003171 -0.007866757 0.004665029 -0.002916169 0.004705741 0.001640541 -0.000705997 -0.005865611 0.015333193 0.000906994 0.006876397 0.004501426 0.006692724 -0.003703547 -0.006210535 -0.002305386 0.002134443 0.002716988 -0.003814129 0.000098915 -0.004778854 0.006875872 0.000033825 0.005890385 -0.000668389 -0.000882366 0.005990313 0.002339685 -0.000708250 -0.004068949 -0.005025764 0.000372352 0.003412953 -0.005489742 -0.000666660 -0.012522495 0.002719033 -0.010645491 -0.008114618 0.015870326 0.006493056 0.057101503 0.010734989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1017.88944423528 -1017.88946878326 -0.000024547986 -1017.88946827251 0.000000510754 -1017.88946902176 -0.000000749255 -1017.88946902940 -0.000000007640 -1017.88946903935 -0.000000009949 -1017.88946903964 -0.000000000291 -1017.88946903969 -0.000000000047 -1017.88946903975 -0.000000000058 -1017.88946904 9 1.012697250208e+03 -6.339335112419e+03 2.323550281828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784125 -18.736759 -13.989585 -9.954710 -9.947406 -9.934603 -9.931131 -9.916633 -9.916266 -9.915997 -9.914959 -9.914564 -9.914306 -9.912441 -9.910752 -9.909244 -9.906082 -9.905687 -9.904733 -9.903246 -9.902406 -9.901899 -9.896928 -9.889956 -0.947381 -0.906603 -0.834916 -0.811391 -0.775584 -0.750485 -0.727091 -0.711264 -0.687506 -0.662416 -0.656518 -0.650763 -0.631958 -0.615054 -0.610257 -0.577486 -0.568381 -0.538791 -0.537503 -0.515765 -0.511015 -0.477361 -0.471308 -0.468478 -0.447146 -0.436232 -0.429951 -0.424959 -0.421691 -0.415603 -0.406710 -0.402590 -0.390480 -0.388493 -0.383738 -0.375173 -0.370197 -0.357174 -0.353992 -0.350374 -0.346155 -0.338502 -0.336323 -0.332929 -0.327798 -0.319663 -0.317825 -0.314581 -0.311814 -0.306729 -0.303381 -0.288798 -0.281169 -0.275171 -0.268894 -0.250941 -0.235657 -0.231867 -0.204708 -0.200916 -0.187078 -0.172521 -0.067026 -0.061564 -0.028152 -0.003466 0.013019 0.027302 0.057226 0.069499 0.082145 0.084557 0.087829 0.089748 0.094729 0.103274 0.104797 0.107524 0.113491 0.116221 0.120203 0.127383 0.134198 0.137780 0.139950 0.143697 0.148978 0.159498 0.162096 0.164765 0.170353 0.175332 0.179082 0.186677 0.187479 0.189588 0.196368 0.201743 0.209402 0.213207 0.214754 0.218264 0.226818 0.234518 0.236435 0.239714 0.244000 0.252638 0.256899 0.260032 0.267133 0.272394 0.280340 0.280591 0.287759 0.296710 0.298440 0.300184 0.303498 0.313687 0.318981 0.322171 0.325436 0.328911 0.333810 0.338343 0.344325 0.346208 0.353488 0.356055 0.366051 0.370613 0.371258 0.375217 0.379352 0.382297 0.386169 0.392307 0.395884 0.399803 0.405976 0.411472 0.415434 0.416911 0.424622 0.428899 0.434292 0.435112 0.446931 0.451309 0.460379 0.473154 0.480104 0.481034 0.485892 0.493176 0.511697 0.514106 0.525008 0.529999 0.541478 0.544637 0.559268 0.585083 0.586057 0.596896 0.611663 0.615345 0.619976 0.631780 0.642944 0.649173 0.658195 0.659780 0.665924 0.682210 0.693347 0.719270 0.731051 0.760529 0.773679 0.789559 0.806302 0.808910 0.833391 0.845017 0.848201 0.862799 0.874248 0.883462 0.912500 0.921226 0.935129 0.938393 0.949874 0.958272 0.964402 0.977539 0.980089 0.986401 0.991618 0.998662 1.001414 1.023735 1.036313 1.043028 1.058673 1.074715 1.094479 1.102823 1.115359 1.125282 1.134751 1.135754 1.147393 1.158734 1.177903 1.181705 1.183479 1.198112 1.207727 1.210276 1.225030 1.245018 1.253890 1.273250 1.297149 1.305176 1.340146 1.347370 1.389077 1.433406 1.456286 1.506198 1.536345 1.554718 1.665981 1.723680 22.283634 22.465050 22.469915 22.517082 22.576995 22.585171 22.588757 22.609986 22.618106 22.630172 22.646133 22.647799 22.662177 22.679157 22.689447 22.717014 22.728210 22.765055 22.790225 22.815142 22.871757 31.537754 41.468419 41.534430 29.118929 29.118471 22.048301 15.958998 15.960463 15.958867 15.957051 15.952816 15.953522 15.953281 15.952112 15.953095 15.953260 15.957170 15.957199 15.955955 15.954907 15.954552 15.949485 15.955117 15.954183 15.955331 15.953591 15.955679 2.512717 2.547657 1.715235 1.476648 1.477305 1.491489 1.493764 1.565234 1.649301 1.617053 1.632502 1.615610 1.470097 1.563147 1.558190 1.515358 1.450206 1.456721 1.479837 1.541659 1.478386 1.313923 1.348488 1.350947 1.227103 1.314786 1.324453 1.351873 0.911138 1.254127 1.285322 1.221174 1.477236 1.441836 1.346675 1.303552 1.373122 1.186328 1.259008 1.213321 1.195552 1.167518 1.315685 1.267014 1.430539 1.423730 1.530311 1.393551 1.024665 1.446316 1.681194 1.576388 1.605948 2.023404 1.146170 1.119575 1.999973 1.352204 2.140077 1.248377 1.293428 1.812140 1.444726 1.392285 1.413656 1.490108 1.564870 1.583531 1.345450 1.310435 1.069672 1.599247 1.509637 1.368547 1.282962 1.253833 1.230631 1.205705 1.300080 1.176377 1.318696 1.118923 1.274408 1.322429 1.543835 1.270817 1.418033 1.286969 1.573042 1.468801 1.448192 1.495619 1.345149 1.802592 1.661907 1.181284 1.204674 1.480001 1.259713 1.267149 1.446952 1.321400 1.266491 1.589761 1.287976 1.625036 1.352784 1.672512 1.773192 1.358497 1.419368 1.561861 1.478672 1.471110 1.749283 1.417747 1.707630 1.351703 1.401099 1.588939 1.911565 1.507084 1.437146 1.519487 1.598958 1.371522 1.475473 1.834173 1.772501 1.995364 1.936830 1.706577 2.131308 2.094515 1.967735 1.744565 2.408190 2.159685 1.780222 2.001567 2.033305 2.126112 1.832539 1.825427 2.152338 1.745844 1.685469 1.907168 1.867110 1.653158 2.116644 1.698169 1.880792 1.724370 2.156898 2.222772 2.008669 2.261423 2.101219 1.809040 2.146905 1.980544 1.757745 2.405154 2.299097 2.166535 2.128742 3.188327 2.113746 2.540636 2.208099 2.169384 2.583077 2.001988 2.898354 2.918332 2.616243 2.072807 2.569050 2.827264 2.445727 2.521001 2.624426 2.643085 2.534520 2.694923 2.600722 2.581759 2.759934 2.597674 2.788403 2.994460 2.945040 2.962997 2.996979 2.944751 2.940761 2.875569 2.818972 2.970477 2.845482 2.883110 2.767486 2.837198 2.809857 2.807746 2.600737 2.832221 2.713973 2.709523 2.695405 2.688528 2.683502 2.680621 2.775619 2.684302 2.825507 2.737005 2.620539 2.790727 3.086412 2.875035 2.871132 2.973862 3.038715 3.063992 2.834432 2.858399 2.933786 3.200564 2.947310 3.109388 3.014946 2.955913 2.919480 3.649243 4.687097 4.872123 57.411355 57.409263 57.409844 57.410871 57.410688 57.404747 57.401076 57.404821 57.409626 57.401558 57.382464 57.406167 57.397403 57.385322 57.399945 57.401681 57.400406 57.399208 57.384790 57.390430 57.397719 80.070943 105.849647 105.848250 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5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85950 0.94403 0.91328 1.00522 1.32423 1.10499 0.28860 0.54583 0.34091 1.13234 0.85949 0.94372 0.90837 0.99049 1.10710 1.34446 0.30208 0.32094 0.54501 1.15931 0.83102 0.82113 0.79263 0.89663 1.23561 0.92061 0.09894 0.49592 0.11147 1.17439 0.81361 0.75218 0.44990 0.91412 0.90319 0.76727 0.08040 -0.00929 0.21188 1.17430 0.81360 0.75094 0.48225 0.91545 0.92788 0.78904 0.18075 -0.00779 0.21719 1.17427 0.81415 0.72061 0.66068 0.88911 0.85457 0.92592 0.17540 0.12076 0.22782 1.17432 0.81374 0.74113 0.46560 0.89057 0.90960 0.79944 -0.10769 -0.09589 0.18944 1.17427 0.81417 0.72082 0.66522 0.84157 0.90198 0.92598 0.11305 0.16087 0.23339 1.17440 0.81375 0.75792 0.39802 0.92508 0.89495 0.76237 -0.09955 -0.12840 0.18815 1.17432 0.81372 0.75255 0.45649 0.91848 0.91396 0.78201 -0.13945 -0.15273 0.18551 1.17426 0.81407 0.72098 0.73342 0.85482 0.94867 0.84758 0.10332 0.26664 0.12072 1.17436 0.81373 0.74926 0.50262 0.90708 0.91122 0.77999 -0.21693 -0.01548 0.18690 1.17444 0.81401 0.73453 0.46654 0.78590 0.85993 0.88798 -0.00063 0.01184 0.01331 1.17433 0.81375 0.74905 0.46996 0.90482 0.91506 0.78751 -0.23554 -0.10367 0.19699 1.17435 0.81407 0.74670 0.58184 0.91805 0.92280 0.78141 0.07646 0.18082 0.23749 1.17435 0.81402 0.74862 0.55597 0.90986 0.93028 0.77904 0.06000 0.18231 0.24925 1.17448 0.81411 0.74383 0.63526 0.69320 0.90181 0.96748 0.07259 0.11461 0.26634 1.17442 0.81415 0.74076 0.62948 0.71985 0.94975 0.91101 0.05631 0.20522 0.15246 1.17423 0.81424 0.72249 0.71061 0.92722 0.92031 0.86570 0.23064 0.23606 0.14430 1.17436 0.81395 0.75162 0.57633 0.95012 0.91029 0.75839 0.20817 -0.01249 0.24937 1.17442 0.81411 0.75513 0.51613 0.93092 0.90577 0.76114 0.16276 -0.02576 0.24102 1.17435 0.81398 0.74950 0.55922 0.93643 0.91346 0.77100 0.20584 0.06214 0.24503 1.17440 0.81409 0.75261 0.54489 0.91357 0.93235 0.76205 0.03438 0.11175 0.23821 1.17440 0.81410 0.75291 0.53926 0.91052 0.93225 0.76430 0.00969 0.12420 0.24135 0.51221 0.25615 0.51169 0.24468 0.51138 0.25365 0.51122 0.25457 0.51545 0.24915 0.51912 0.26215 0.50128 0.23050 0.51604 0.24148 0.51789 0.25217 0.51445 0.28480 0.51753 0.25715 0.51549 0.26312 0.51836 0.28345 0.51033 0.29189 0.50677 0.26290 0.50719 0.24338 0.51437 0.19893 0.51629 0.26211 0.51891 0.24749 0.51635 0.25645 0.51636 0.25534 0.48568 0.15828 0.47053 0.17554 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 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.458953 -0.454006 -0.363262 -0.057644 -0.243614 -0.563285 0.219742 -0.551299 0.313286 0.295134 -0.584468 0.207248 0.252153 0.327728 -0.433975 -0.403695 -0.383716 -0.353407 -0.745798 -0.380112 -0.235643 -0.430953 -0.278296 -0.262983 0.231636 0.243632 0.234977 0.234210 0.235397 0.218731 0.268224 0.242485 0.229945 0.200746 0.225313 0.221389 0.198188 0.197778 0.230333 0.249438 0.286705 0.221604 0.233606 0.227204 0.228302 0.356040 0.353933 0.00000 8.19831068e-01 1.07669651e+00 -7.91781003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0838 2.7367 -2.0125 3.9852 -153.0526 -131.4311 -143.3471 -6.1713 11.3679 1.0743 -10.4423 11.1792 -0.7368 -6.1713 11.3679 1.0743 250.9416 -42.8369 6.0114 58.3976 35.8977 -100.6004 -7.3189 7.5359 -8.0527 19.6061 -9580.5184 -3115.0614 -539.1445 -343.0856 475.6209 49.7364 -117.7751 57.4048 -167.9189 -2074.8793 -1627.7256 -665.3031 -79.8132 35.9610 -59.1724 0 -1017.889469 5.137E-9 3.313E-5 -7.7636243,8.3114258,-0.5478015,-4.5882043,8.4517464,0.7987109 C01 [X(C21H23N1O2)] 0.8198311 1.0766965 -0.791781 @ -0.000111733 -0.000024513 0.000027277 -0.000044538 -0.000014744 0.000019694 0.000054774 -0.000160923 -0.000044341 -0.000013863 -0.000001155 0.000007385 0.000012949 0.000004373 -0.000014843 0.000034482 0.000025452 -0.000016453 -0.000022158 -0.000026250 -0.000013255 -0.000027770 -0.000027493 0.000012133 -0.000011398 -0.000000420 -0.000012251 -0.000003683 0.000018508 0.000013970 0.000020872 0.000088118 0.000076670 0.000074026 0.000000177 0.000004440 -0.000133694 0.000069169 0.000037204 -0.000030891 0.000021250 0.000009877 -0.000010447 0.000005071 0.000010857 0.000009897 0.000007745 -0.000004988 0.000174204 -0.000034467 -0.000031367 0.000076226 -0.000034745 -0.000009631 0.000042016 -0.000012802 -0.000003816 -0.000022645 -0.000047955 -0.000018133 -0.000006095 0.000000148 0.000001750 0.000008108 -0.000006521 0.000005475 0.000002906 0.000024914 0.000010939 0.000000892 0.000017573 0.000007843 -0.000011224 -0.000000477 0.000002157 -0.000005652 0.000001653 -0.000001719 0.000002334 0.000012181 -0.000009827 -0.000006017 0.000006531 -0.000004999 -0.000010813 -0.000006137 -0.000015794 0.000010019 -0.000008404 -0.000002607 0.000010272 0.000030344 -0.000021041 -0.000001879 0.000003700 -0.000007369 -0.000003109 0.000005514 0.000001761 -0.000014610 -0.000022112 0.000001521 -0.000035998 0.000012141 -0.000025373 0.000016389 0.000002513 -0.000000956 -0.000008775 0.000000525 -0.000008765 -0.000012109 -0.000006413 -0.000007877 0.000002261 0.000003416 0.000017385 0.000005611 0.000000155 -0.000001705 -0.000006134 0.000026690 -0.000000284 -0.000001872 0.000010907 0.000000824 -0.000000626 0.000002621 0.000001616 0.000011721 -0.000004878 0.000002734 0.000001916 0.000000044 0.000009036 0.000011917 0.000016770 -0.000004269 -0.000026062 0.000022208 -0.000000886 298.2301999999998 AuxInfo=1/0/N:19,24,23,21,15,22,20,16,8,6,11,17,18,9,14,12,10,4,7,5,13,3,1,2/E:(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47OONC3C3CC3CC3C3CC3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s5;s3s7;s7;s3;s10s12;s9;s10;s1s13;s2s13;s13;s12;s15s16;s14;s20;s22s23;s6;s6;s8;s8;s11;s11;s3;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000149318 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:19,24,23,21,15,22,20,16,8,6,11,17,18,9,14,12,10,4,7,5,13,3,1,2/E:(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47OONC3C3CC3CC3C3CC3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s5;s3s7;s7;s3;s10s12;s9;s10;s1s13;s2s13;s13;s12;s15s16;s14;s20;s22s23;s6;s6;s8;s8;s11;s11;s3;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7469.inp" -scrdir="/scratch/" chk=000149318-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 000149318 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000415 0.000071 0.078427 0.025282 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.197488e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1985.1980840192 286 668 286 86 86 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 47 47 47 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 0 298.2301999999998 AuxInfo=1/0/N:19,24,23,21,15,22,20,16,8,6,11,17,18,9,14,12,10,4,7,5,13,3,1,2/E:(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47OONC3C3CC3CC3C3CC3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s5;s3s7;s7;s3;s10s12;s9;s10;s1s13;s2s13;s13;s12;s15s16;s14;s20;s22s23;s6;s6;s8;s8;s11;s11;s3;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.776914 0.000000 3.845107 3.794166 0.000000 6.395168 6.914431 3.508275 0.000000 7.775892 8.277529 4.730526 1.437319 0.000000 6.097515 7.115685 4.131941 1.531463 2.408877 0.000000 5.875578 5.925957 2.482912 1.387375 2.449508 2.660002 0.000000 7.519273 8.681583 5.571808 2.469442 2.405822 1.576104 3.841289 0.000000 8.382766 9.224679 5.786455 2.370954 1.421283 2.459402 3.668678 1.526747 0.000000 8.644471 8.815422 5.201149 2.524500 1.421137 3.781600 2.932224 3.776174 2.508190 0.000000 4.541501 4.453716 1.488640 2.531303 3.854753 3.181996 1.522977 4.671710 4.897284 4.454716 0.000000 6.937971 6.581490 3.184558 2.453024 2.809764 3.943502 1.468469 4.839259 4.223695 2.514696 2.601436 0.000000 2.561015 2.519504 1.486126 4.789462 6.097760 5.097363 3.877695 6.598024 7.038348 6.666514 2.587156 4.638429 0.000000 8.257204 8.028678 4.535208 2.884119 2.454341 4.388457 2.546379 4.829619 3.797460 1.463007 3.938568 1.451370 6.013947 0.000000 9.751059 10.573459 7.051449 3.674973 2.431182 3.844875 4.867520 2.669836 1.399592 2.893196 6.200871 5.135682 8.353475 4.350184 0.000000 9.994227 10.242509 6.599819 3.778576 2.419453 4.796142 4.353633 4.348259 2.844951 1.429660 5.875102 3.874095 8.063659 2.591395 2.484346 0.000000 1.486513 3.057586 2.504739 4.941051 6.310256 4.764562 4.421979 6.218018 6.974268 7.160377 3.168130 5.515739 1.566877 6.801294 8.336505 8.509209 0.000000 3.032754 1.462542 2.481784 5.546752 6.880423 5.902964 4.493183 7.467437 7.891112 7.371540 3.044181 5.128202 1.559900 6.577061 9.217182 8.800031 2.559627 0.000000 3.075847 2.971251 2.447203 5.843943 7.012672 6.263071 4.901389 7.661842 7.989824 7.422756 3.864295 5.383491 1.545066 6.668829 9.226408 8.762588 2.551634 2.539814 0.000000 6.942001 6.066568 3.175656 3.763085 4.241372 5.167306 2.515863 6.208841 5.655057 3.811864 2.972941 1.431757 4.445820 2.474791 6.544448 5.063014 5.649416 4.674755 4.989141 0.000000 10.467824 11.013361 7.379104 4.200829 2.769896 4.807844 5.118128 3.915546 2.430976 2.463099 6.590806 4.968534 8.785569 3.850929 1.430708 1.408164 9.004969 9.600187 9.551465 6.270839 0.000000 9.335126 8.826481 5.510923 4.310005 3.781376 5.814873 3.835696 6.185223 5.024871 2.524999 5.079676 2.479560 6.947521 1.427087 5.316045 3.080346 7.917238 7.403873 7.421865 2.820269 4.484224 0.000000 8.195529 7.103057 4.465255 4.924032 5.103792 6.401906 3.807749 7.287262 6.517278 4.314777 4.372222 2.471193 5.652737 2.851842 7.195695 5.310515 6.951619 5.793826 5.971979 1.400823 6.654289 2.442370 0.000000 9.319766 8.438696 5.495393 5.147932 4.920796 6.678797 4.330180 7.279739 6.254016 3.811185 5.262818 2.861978 6.808979 2.467147 6.667945 4.480916 7.992728 7.086521 7.136490 2.446645 5.883349 1.400996 1.422945 0.000000 5.307115 6.666891 3.811744 2.198849 3.195457 1.106285 3.028785 2.230859 3.250443 4.508754 3.203814 4.385484 4.576607 4.991013 4.593096 5.554558 4.020566 5.568369 5.651162 5.479614 5.575825 6.402146 6.770485 7.170025 0.000000 6.011089 6.907050 4.393756 2.188863 3.148416 1.106443 3.037213 2.223574 3.197463 4.450555 3.231956 4.373303 5.199011 4.947572 4.524736 5.481142 4.789192 5.751922 6.534225 5.481819 5.498383 6.350187 6.754389 7.129896 1.773438 0.000000 8.057849 9.212753 6.355725 3.256900 3.184835 2.231771 4.583895 1.105745 2.190980 4.488481 5.310142 5.598791 7.306787 5.573692 3.031854 4.934272 6.836807 8.037671 8.479885 6.951946 4.348136 6.901379 8.028398 8.008642 2.947871 2.373215 0.000000 7.580085 9.040669 5.944745 3.211207 3.147656 2.229119 4.527671 1.106355 2.184877 4.451267 5.268661 5.537341 6.873245 5.523610 3.047926 4.913972 6.342980 7.903087 7.808967 6.883208 4.349212 6.854581 7.964430 7.954846 2.379670 2.980687 1.774007 0.000000 4.922259 4.224023 2.121147 3.283288 4.495578 4.001022 2.160633 5.460124 5.604317 4.918505 1.108130 2.832221 2.937255 4.209672 6.857293 6.329484 3.729917 2.805725 4.227829 2.832240 7.144178 5.179931 4.144254 5.165209 4.172155 3.831365 5.974594 6.172250 0.000000 4.173097 4.545258 2.179794 2.594537 4.024229 2.666255 2.148926 4.237458 4.794461 4.914788 1.112959 3.490661 2.848793 4.684354 6.170611 6.277945 2.855811 3.299841 4.286083 4.046941 6.785254 5.939618 5.443381 6.260331 2.592038 2.479120 4.745970 4.803435 1.777659 0.000000 4.212430 4.589770 1.027479 3.360143 4.434355 4.000992 2.551908 5.287501 5.434711 4.894146 2.105020 3.185434 2.109001 4.346468 6.639087 6.222334 2.836825 3.396573 2.601977 3.382371 6.955632 5.336462 4.587729 5.447454 3.573320 4.507274 6.190141 5.518205 2.959406 2.702464 0.000000 10.378120 11.383242 7.935372 4.554424 3.439871 4.423849 5.827199 2.995876 2.183874 3.988613 7.080725 6.199654 9.172236 5.445947 1.095784 3.467348 9.012130 10.066560 10.062328 7.617194 2.193980 6.391466 8.290685 7.753127 5.102926 5.036845 3.099326 3.141364 7.765988 6.930851 7.505432 0.000000 10.782584 10.848183 7.230094 4.705280 3.428164 5.831959 5.071512 5.442682 3.939114 2.200064 6.583061 4.311021 8.713414 2.882219 3.462334 1.094893 9.297277 9.397731 9.315169 5.289667 2.161197 2.828422 5.245323 4.177518 6.571339 6.494962 6.013401 5.991822 6.944104 7.104046 6.858135 4.349389 0.000000 2.140047 4.070504 2.736110 4.757342 6.024280 4.494850 4.441322 5.804135 6.575851 6.919993 3.483460 5.551374 2.201997 6.702324 7.891322 8.193910 1.110710 3.522574 2.797309 5.854685 8.600101 7.854620 7.140432 8.053647 3.590558 4.735912 6.514713 5.759082 4.285467 3.180551 2.650764 8.515654 9.008478 0.000000 2.051028 3.412470 2.784285 4.544871 5.962066 4.179716 4.167830 5.664938 6.536865 6.927167 2.888203 5.418139 2.210099 6.680976 7.929744 8.268835 1.103402 2.791576 3.514199 5.701491 8.685299 7.883675 7.067880 8.058860 3.538844 3.994170 6.145982 5.889257 3.389457 2.236918 3.253616 8.564054 9.114982 1.800037 0.000000 4.054276 2.062183 2.695249 5.781690 7.005874 6.391914 4.559021 7.923459 8.150635 7.286993 3.285774 4.876198 2.186206 6.308848 9.411938 8.700881 3.514773 1.103440 2.773412 4.138383 9.633880 6.949485 5.083936 6.448705 6.175497 6.299233 8.534210 8.425518 2.837667 3.839246 3.597657 10.332443 9.184113 4.358234 3.794644 0.000000 3.356972 2.120623 2.747433 5.175677 6.540893 5.424129 4.220175 6.996065 7.487249 7.122471 2.728046 4.999602 2.200416 6.429327 8.830554 8.545260 2.788466 1.111953 3.506454 4.715198 9.279280 7.345140 5.911842 7.139256 5.216781 5.091406 7.441693 7.528458 2.306279 2.761282 3.737953 9.647982 9.194592 3.795816 2.561904 1.799347 0.000000 3.334787 3.953765 2.789772 5.812507 6.892456 6.152264 5.051553 7.426701 7.766805 7.343988 4.230045 5.573263 2.206342 6.728227 8.955261 8.611240 2.744707 3.515846 1.108223 5.371854 9.315145 7.521316 6.345992 7.368365 5.426567 6.574854 8.312090 7.427718 4.822739 4.583841 2.526834 9.740697 9.188082 2.532955 3.778875 3.821944 4.371294 0.000000 2.854990 2.555486 3.413146 6.832837 8.051777 7.146225 5.895383 8.577990 8.997997 8.497010 4.729950 6.408610 2.196725 7.727588 10.262117 9.849237 2.894644 2.715044 1.104183 5.933041 10.627134 8.457544 6.871690 8.098240 6.488141 7.324289 9.346669 8.704464 4.970200 5.037335 3.673041 11.075448 10.405635 3.293546 3.880284 3.016245 3.755577 1.805532 0.000000 4.118184 3.410370 2.603536 5.985303 7.041561 6.652335 4.888037 8.021729 8.150565 7.240437 4.013485 5.064361 2.174177 6.313168 9.318729 8.559085 3.502574 2.834639 1.103482 4.428617 9.479246 6.880044 5.226696 6.429004 6.175100 6.966407 8.876291 8.244991 4.233737 4.679473 2.759118 10.225919 8.995383 3.754344 4.350525 2.619188 3.830772 1.790524 1.781739 0.000000 6.100442 5.011489 2.529307 4.091087 4.868525 5.314090 2.714225 6.553733 6.234775 4.687186 2.560898 2.177648 3.587464 3.462212 7.263469 6.013970 4.912506 3.652428 4.149188 1.093431 7.144796 3.912959 2.164765 3.437888 5.476728 5.518365 7.278192 7.192634 2.259318 3.656945 2.988965 8.304153 6.324360 5.264499 5.024759 3.052395 3.780642 4.696726 5.013369 3.591263 0.000000 11.543779 12.100010 8.448414 5.296461 3.866106 5.849487 6.198319 4.833525 3.419893 3.449338 7.679968 5.962723 9.861622 4.747191 2.182789 2.163466 10.083004 10.683208 10.587906 7.209775 1.096214 5.159403 7.463239 6.552385 6.603457 6.521040 5.160656 5.171142 8.213849 7.879767 7.998716 2.507762 2.468066 9.649778 9.770734 10.692914 10.367272 10.322145 11.670675 10.488918 8.129300 0.000000 10.326414 9.908675 6.524780 4.966664 4.152508 6.402103 4.723908 6.525138 5.200557 2.749214 6.061156 3.472278 7.978828 2.183308 5.197833 2.752002 8.887692 8.481452 8.432456 3.915156 4.127138 1.094940 3.431654 2.158232 7.046713 6.981281 7.198184 7.160712 6.202609 6.855086 6.278487 6.214688 2.138959 8.758375 8.834310 8.043094 8.402660 8.463845 9.483184 7.897720 5.007744 4.600134 0.000000 8.433752 7.031307 4.902211 5.891450 6.170614 7.326925 4.682097 8.300088 7.588728 5.410427 4.985503 3.460909 5.888500 3.947498 8.290218 6.385396 7.311962 5.848758 6.049600 2.167248 7.740287 3.433788 1.095683 2.186456 7.630464 7.623454 9.035803 8.967380 4.618735 6.078489 5.118017 9.384918 6.261133 7.592478 7.507358 4.984297 6.072451 6.530974 6.836712 5.178172 2.494204 8.529534 4.333446 0.000000 10.295378 9.283680 6.496360 6.219827 5.900369 7.750771 5.425651 8.286975 7.184516 4.692385 6.327259 3.957504 7.758304 3.457621 7.466966 5.136436 9.000746 7.979999 7.978086 3.437940 6.541082 2.169124 2.188343 1.095532 8.250616 8.204431 9.002651 8.951515 6.175636 7.338628 6.440756 8.531440 4.624140 9.067707 9.104328 7.259856 8.075605 8.216649 8.903742 7.187058 4.341429 7.080804 2.485383 2.518983 0.000000 0.990351 3.112634 4.173596 6.920619 8.248251 6.695101 6.370287 8.068085 8.875131 9.054967 5.112953 7.335065 2.850626 8.629153 10.210193 10.384841 2.034973 3.501285 2.838195 7.271364 10.883858 9.646408 8.456237 9.582394 5.838000 6.735999 8.688034 8.041291 5.550262 4.878545 4.385233 10.844153 11.137742 2.346030 2.873869 4.391574 4.058593 2.925044 2.435683 3.912733 6.429066 11.944097 10.630478 8.643449 10.521007 0.000000 1.936947 0.999994 3.999222 6.955813 8.358613 6.948342 6.125652 8.490200 9.181515 9.037078 4.633587 6.960257 2.605799 8.389490 10.556768 10.453378 2.589863 1.995086 3.132588 6.624522 11.115228 9.301500 7.756279 9.038566 6.390832 6.720019 8.989297 8.764286 4.576904 4.509926 4.702788 11.297558 11.135540 3.599428 2.933159 2.875811 2.440995 3.928504 2.656653 3.841111 5.619603 12.207769 10.363772 7.784570 9.935968 2.368905 0.000000 C21H23NO2 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 0 298.2301999999998 AuxInfo=1/0/N:19,24,23,21,15,22,20,16,8,6,11,17,18,9,14,12,10,4,7,5,13,3,1,2/E:(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:47OONC3C3CC3CC3C3CC3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s5;s3s7;s7;s3;s10s12;s9;s10;s1s13;s2s13;s13;s12;s15s16;s14;s20;s22s23;s6;s6;s8;s8;s11;s11;s3;s15;s16;s17;s17;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3854507 0.1403066 0.1080189 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= 18145 NPrTT= 92379 LenC2= 15582 LenP2D= 48754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.33D-05 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 275 275 275 276 276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1017.52786594967 -1017.64443288639 -0.116566936713 -1017.86948974896 -0.225056862576 -1017.88079497819 -0.011305229230 -1017.88800678483 -0.007211806636 -1017.88944392921 -0.001437144379 -1017.88949513962 -0.000051210410 -1017.88950262449 -0.000007484868 -1017.88956289659 -0.000060272108 -1017.88956317598 -0.000000279383 -1017.88956329571 -0.000000119735 -1017.88956367725 -0.000000381540 -1017.88956368380 -0.000000006543 -1017.88956368440 -0.000000000607 -1017.88956368454 -0.000000000135 -1017.88956368454 -0.000000000006 -1017.88956368 16 1.012696654706e+03 -6.339333833582e+03 2.323549531173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 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= 41041 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035979. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 7.65D+02 1.27D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.65D+02 2.08D+00. 141 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 7.94D-01 6.14D-02. 141 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 2.39D-04 8.53D-04. 87 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 4.36D-08 2.17D-05. 8 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.08D-11 1.44D-07. 2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 5.79D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 661 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.539 -24.116 304.937 15.154 3.064 135.252 579.870 -65.505 626.562 51.018 8.251 229.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5996.700S 2017-07-30T20:01:34.000+02:00 -18.78413 -18.73675 -13.98960 -9.95471 -9.94741 -9.93460 -9.93114 -9.91664 -9.91629 -9.91602 -9.91497 -9.91457 -9.91432 -9.91245 -9.91076 -9.90924 -9.90608 -9.90569 -9.90474 -9.90325 -9.90242 -9.90191 -9.89695 -9.88996 -0.94738 -0.90660 -0.83492 -0.81140 -0.77559 -0.75049 -0.72710 -0.71127 -0.68751 -0.66242 -0.65652 -0.65077 -0.63196 -0.61505 -0.61026 -0.57749 -0.56839 -0.53879 -0.53751 -0.51577 -0.51102 -0.47736 -0.47131 -0.46848 -0.44715 -0.43623 -0.42996 -0.42496 -0.42170 -0.41561 -0.40671 -0.40260 -0.39048 -0.38850 -0.38374 -0.37518 -0.37020 -0.35718 -0.35400 -0.35038 -0.34616 -0.33851 -0.33633 -0.33293 -0.32780 -0.31967 -0.31783 -0.31459 -0.31182 -0.30673 -0.30338 -0.28880 -0.28117 -0.27517 -0.26890 -0.25095 -0.23566 -0.23187 -0.20471 -0.20092 -0.18708 -0.17253 -0.06703 -0.06157 -0.02817 -0.00347 0.01301 0.02730 0.05722 0.06950 0.08215 0.08456 0.08782 0.08974 0.09473 0.10326 0.10479 0.10751 0.11349 0.11622 0.12018 0.12737 0.13418 0.13778 0.13995 0.14369 0.14897 0.15948 0.16208 0.16475 0.17035 0.17533 0.17906 0.18667 0.18748 0.18958 0.19634 0.20172 0.20940 0.21319 0.21473 0.21823 0.22680 0.23451 0.23642 0.23970 0.24399 0.25262 0.25688 0.25995 0.26707 0.27237 0.28029 0.28053 0.28775 0.29671 0.29842 0.30014 0.30348 0.31365 0.31897 0.32215 0.32541 0.32888 0.33377 0.33826 0.34429 0.34619 0.35349 0.35601 0.36601 0.37056 0.37126 0.37519 0.37935 0.38225 0.38617 0.39230 0.39586 0.39978 0.40599 0.41145 0.41536 0.41683 0.42460 0.42889 0.43429 0.43512 0.44692 0.45131 0.46037 0.47312 0.48008 0.48103 0.48587 0.49316 0.51168 0.51410 0.52498 0.52994 0.54146 0.54459 0.55925 0.58506 0.58605 0.59689 0.61164 0.61534 0.61995 0.63177 0.64293 0.64917 0.65818 0.65972 0.66592 0.68222 0.69334 0.71927 0.73104 0.76053 0.77367 0.78956 0.80632 0.80889 0.83340 0.84501 0.84819 0.86280 0.87425 0.88345 0.91249 0.92121 0.93511 0.93837 0.94987 0.95826 0.96439 0.97752 0.98007 0.98640 0.99158 0.99864 1.00141 1.02372 1.03630 1.04301 1.05868 1.07472 1.09449 1.10282 1.11533 1.12526 1.13472 1.13571 1.14736 1.15869 1.17786 1.18168 1.18346 1.19806 1.20763 1.21022 1.22503 1.24502 1.25384 1.27326 1.29713 1.30517 1.34012 1.34736 1.38906 1.43341 1.45625 1.50619 1.53634 1.55472 1.66599 1.72368 22.28362 22.46505 22.46991 22.51707 22.57698 22.58517 22.58875 22.60998 22.61810 22.63017 22.64613 22.64779 22.66217 22.67915 22.68943 22.71701 22.72820 22.76504 22.79021 22.81513 22.87174 31.53774 41.46841 41.53444 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 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.458924 -0.453971 -0.363155 -0.057776 -0.243006 -0.563286 0.220079 -0.551284 0.312834 0.295035 -0.584749 0.206846 0.251920 0.327387 -0.433884 -0.403535 -0.383775 -0.353364 -0.745674 -0.380122 -0.235678 -0.430834 -0.278168 -0.262965 0.231663 0.243657 0.234996 0.234231 0.235411 0.218782 0.268206 0.242461 0.229942 0.200757 0.225358 0.221378 0.198197 0.197779 0.230329 0.249422 0.286788 0.221618 0.233610 0.227168 0.228320 0.356051 0.353926 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C C C C C C C C C C C C C C -0.102873 -0.100045 -0.094949 -0.057776 -0.243006 -0.087966 0.220079 -0.082057 0.312834 0.295035 -0.130556 0.206846 0.251920 0.327387 -0.191422 -0.173593 0.042340 0.066210 -0.068144 -0.093334 -0.014060 -0.197224 -0.051000 -0.034645 0.00000 8.33497463e-01 -9.77066308e-01 8.99644834e-01 3.19538577e+02 -2.41159826e+01 3.04936893e+02 1.51539326e+01 3.06388137e+00 1.35251709e+02 -16.5415 -1.8900 0.0003 0.0006 0.0007 4.5306 11.4431 27.7272 40.1105 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.6116 27.5152 40.0649 78.3699 85.1844 103.0575 114.6506 121.5520 132.5598 158.7815 172.3047 204.3011 213.8902 241.8629 248.3986 263.2939 267.9079 272.4922 322.6879 337.0273 356.3019 367.7173 380.6046 415.8880 418.5517 433.0643 446.6180 452.9122 477.2558 507.2146 527.6025 545.8694 576.2110 587.0414 598.5191 612.4092 628.8345 651.4436 654.4486 707.8675 734.2563 749.2755 770.9795 773.9642 784.7895 797.3050 811.5077 855.4401 889.8151 891.5010 899.4428 907.3202 912.6863 933.8692 952.5371 956.4477 961.8843 972.2760 974.1647 985.5023 988.1355 1004.2315 1009.0922 1021.6649 1043.2603 1053.8789 1062.2408 1068.2556 1093.6224 1108.6997 1145.4968 1146.0278 1153.3827 1176.8905 1179.5558 1187.3756 1203.4122 1208.3896 1223.3114 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