Gaussian 09 GINC-KIMIK2076 CBGUSER 000210800 EM64L-G09RevD.01 20-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 384.3010999999997 0 1 AuxInfo=1/0/N:28,31,24,25,29,30,22,23,18,19,26,27,20,21,6,7,8,9,12,13,14,17,15,16,10,11,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(23,24)(25,26)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.3,22.3,23.3,24.3,25.3,26.3,30.1,31.1/rA:57O1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s3;s3;s1s5;s2s5;s4s8;s4s9;s5;s10;s11s15;s4;s14;s14;s15;s16;s20;s21s22;s18;s19;s17;s17;s24s25;s26;s27;s29s30;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23522.inp" -scrdir="/scratch/" chk=000210800.chk nprocshared=4 mem=3GB #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 000210800 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 16 16 14 14 12 12 12 12 12 12 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 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 10 11 7 8 9 12 13 17 6 10 11 14 7 32 33 34 35 12 36 37 13 38 39 15 16 40 41 42 43 18 19 16 20 21 26 27 24 44 25 45 22 46 23 47 23 48 49 28 50 28 51 29 52 30 53 54 31 55 31 56 57 1.2021 1.2026 1.4992 1.4998 1.4995 1.4966 1.4962 1.4234 1.5396 1.5556 1.5558 1.5171 1.539 1.1119 1.1111 1.1111 1.1129 1.5414 1.1122 1.1124 1.5424 1.1119 1.1117 1.4969 1.496 1.1138 1.1133 1.1135 1.1137 1.4032 1.404 1.4136 1.3851 1.3852 1.4154 1.4152 1.3974 1.0933 1.3968 1.094 1.4092 1.0909 1.4091 1.0909 1.3948 1.091 1.091 1.3978 1.0892 1.3982 1.0893 1.3931 1.088 1.3933 1.0878 1.0881 1.3984 1.0899 1.3982 1.0899 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 7 7 8 12 12 13 6 6 6 10 10 11 5 5 5 7 7 32 3 3 3 6 6 34 3 3 3 12 12 36 3 3 3 13 13 38 1 1 5 2 2 5 4 4 4 8 8 40 4 4 4 9 9 42 5 5 18 10 10 16 11 11 15 4 4 26 14 14 24 14 14 25 15 15 22 16 16 23 20 20 23 21 21 22 18 18 28 19 19 28 17 17 29 17 17 30 24 24 25 26 26 31 27 27 31 29 29 30 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 8 9 9 13 17 17 10 11 14 11 14 14 7 32 33 32 33 33 6 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 5 15 15 5 16 16 8 40 41 40 41 41 9 42 43 42 43 43 18 19 19 16 20 20 15 21 21 26 27 27 24 44 44 25 45 45 22 46 46 23 47 47 23 48 48 22 49 49 28 50 50 28 51 51 29 52 52 30 53 53 25 54 54 31 55 55 31 56 56 30 57 57 111.1219 111.1204 109.4903 110.4099 117.6018 117.6039 110.5796 109.791 109.0233 103.9744 111.4729 111.9296 113.3541 109.5016 108.7881 109.2445 110.3951 105.2381 107.6891 113.0272 109.2849 111.0052 109.2859 106.5024 109.3075 108.3964 112.9215 109.2072 109.7314 107.1942 109.1745 113.0073 108.3642 109.7051 108.9097 107.5891 126.3095 126.0568 107.6195 126.1196 126.1763 107.6834 109.3223 109.4972 111.4211 109.1015 109.9745 107.48 109.4182 111.4246 109.512 109.8687 109.0821 107.4885 120.6228 120.1213 119.2046 110.3193 128.6508 121.0298 110.2609 128.6998 121.0393 120.4977 120.5777 118.6612 120.268 120.5981 119.1302 120.2987 120.4248 119.2743 118.0748 120.8918 121.0333 118.0708 120.8975 121.0317 120.895 119.2398 119.8652 120.8905 119.2408 119.8687 120.3253 119.6386 120.0357 120.2946 119.6665 120.0386 120.2052 120.2891 119.4992 120.2004 120.3178 119.4758 119.5858 120.2162 120.1971 120.8669 119.4158 119.7172 120.8707 119.4068 119.7224 119.1937 120.3966 120.4096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 13 17 17 17 12 12 12 17 17 17 12 12 13 13 10 10 10 11 11 11 14 14 14 6 6 11 11 14 14 6 6 10 10 14 14 6 6 10 10 11 11 5 5 5 32 32 32 33 33 33 3 3 3 36 36 36 37 37 37 3 3 3 38 38 38 39 39 39 1 1 5 5 2 2 5 5 5 5 19 19 5 5 18 18 10 10 20 20 10 10 16 16 11 11 15 15 4 4 27 27 4 4 26 26 14 14 44 44 14 14 45 45 15 15 46 46 16 16 47 47 20 20 48 48 18 18 50 50 19 19 51 51 17 17 52 52 17 17 53 53 26 26 55 55 27 27 56 56 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 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 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 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 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 34 35 6 34 35 12 36 37 12 36 37 13 38 39 13 38 39 8 40 41 8 40 41 9 42 43 9 42 43 26 27 26 27 7 32 33 7 32 33 7 32 33 1 15 1 15 1 15 2 16 2 16 2 16 18 19 18 19 18 19 3 34 35 3 34 35 3 34 35 4 40 41 4 40 41 4 40 41 4 42 43 4 42 43 4 42 43 16 20 16 20 15 21 15 21 24 44 24 44 25 45 25 45 11 21 11 21 22 46 22 46 23 47 23 47 29 52 29 52 30 53 30 53 28 50 28 50 28 51 28 51 23 48 23 48 22 49 22 49 21 49 21 49 25 54 25 54 24 54 24 54 31 55 31 55 31 56 31 56 30 57 30 57 29 57 29 57 -84.3627 38.6192 157.0253 153.4522 -83.5659 34.8402 176.0925 57.1532 -61.4588 -60.7812 -179.7205 61.6675 -176.1683 61.4544 -57.6813 60.7045 -61.6728 179.1916 -59.2342 -178.7074 62.5292 161.9647 42.4915 -76.2719 59.2968 -62.4009 178.8133 -161.903 76.3992 -42.3865 -25.3578 160.6161 -161.2014 24.7725 53.6706 -68.5906 176.8901 -60.4873 177.2515 62.7322 176.5626 54.3014 -60.2179 57.3053 -121.3873 175.0892 -3.6034 -64.1502 117.1572 -56.4712 121.9496 -174.7991 3.6217 64.7475 -116.8317 90.7208 -86.6529 -146.9236 35.7027 -30.9403 151.686 173.983 49.7703 -67.4056 -63.613 172.1743 54.9984 51.652 -72.5608 170.2633 59.6029 179.32 -63.0285 178.0377 -62.2452 55.4063 -64.7355 54.9816 172.6331 -59.6182 63.0119 -179.3992 64.7208 -172.6492 -55.0602 -177.7638 -55.1338 62.4552 -176.3476 3.7957 2.3492 -177.5075 176.0268 -4.0664 -2.3929 177.5139 -179.0606 0.241 -1.6631 177.6385 179.0685 -0.3886 1.6576 -177.7994 0.0271 -179.888 179.8965 -0.0186 179.8304 -0.0642 -0.0128 -179.9074 -179.861 0.0499 0.0369 179.9478 -173.7466 5.3198 0.3925 179.4588 173.7416 -5.3585 -0.3926 -179.4927 0.5856 -179.6398 -178.7262 1.0484 -0.5735 179.647 178.8898 -0.8897 0.0249 -179.9097 179.9194 -0.0152 -0.0247 179.9131 -179.9355 0.0023 -0.0063 -179.9437 179.9279 -0.0095 0.5148 -179.8351 -179.2589 0.3912 -0.5207 179.8292 179.258 -0.3922 -0.3506 179.749 -179.4243 0.6753 0.351 -179.7582 179.4586 -0.6506 0.2974 -179.7874 -179.8025 0.1126 -0.2975 179.7873 179.812 -0.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 28441 NPrTT= 145720 LenC2= 21884 LenP2D= 65658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 3.63D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00236 0.00282 0.00417 0.00439 0.00483 0.00657 0.00723 0.00813 0.00999 0.01048 0.01441 0.01559 0.01729 0.01842 0.01888 0.01990 0.02001 0.02026 0.02053 0.02061 0.02071 0.02088 0.02094 0.02108 0.02111 0.02115 0.02120 0.02120 0.02121 0.02123 0.02126 0.02135 0.02146 0.02153 0.02158 0.02169 0.02241 0.02539 0.02732 0.02955 0.03666 0.04102 0.04410 0.04553 0.04710 0.04801 0.05027 0.05329 0.05383 0.05594 0.06018 0.06091 0.06533 0.07794 0.08146 0.08474 0.08870 0.08949 0.08974 0.09106 0.09149 0.09316 0.09938 0.12391 0.12634 0.12797 0.13759 0.14897 0.15651 0.15963 0.15983 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16052 0.16063 0.16124 0.16153 0.16825 0.18192 0.18976 0.21414 0.21777 0.21993 0.22001 0.22010 0.22016 0.22107 0.22344 0.22629 0.23299 0.23923 0.24224 0.24505 0.24853 0.24902 0.25004 0.25481 0.26658 0.26806 0.27178 0.28284 0.28953 0.29969 0.30930 0.31182 0.31520 0.31732 0.31987 0.32191 0.32237 0.32250 0.32344 0.32364 0.32397 0.32412 0.32465 0.32491 0.32550 0.32606 0.32854 0.33035 0.33565 0.33846 0.34586 0.34695 0.34704 0.34705 0.34725 0.34825 0.34844 0.34898 0.34933 0.35001 0.35061 0.35352 0.35478 0.36107 0.38725 0.39715 0.40770 0.41467 0.42026 0.42109 0.43611 0.44008 0.45086 0.45260 0.45777 0.45869 0.45971 0.46059 0.46442 0.46889 0.46897 0.47470 0.50100 0.53407 0.78503 1.03661 RFO step: Lambda=-8.11288449D-08. 1 2 0.00094822 0.00000051 0.00000025 0.00000011 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 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 2.37990 2.38093 2.79714 2.80104 2.80104 2.78928 2.79961 2.67989 2.94580 2.94033 2.94003 2.94102 2.91867 2.08614 2.08865 2.11806 2.08977 2.90936 2.08649 2.11640 2.90522 2.11641 2.08933 2.81980 2.81966 2.08519 2.10684 2.10547 2.07975 2.68160 2.68241 2.67950 2.66410 2.66443 2.70074 2.70234 2.67008 2.06818 2.66922 2.06867 2.67177 2.06831 2.67174 2.06825 2.69001 2.07008 2.07013 2.67014 2.07096 2.67073 2.07094 2.66716 2.06675 2.66096 2.06853 2.07063 2.66873 2.07225 2.67487 2.07215 2.06902 1.97896 1.97941 1.91118 1.96606 2.08916 2.09454 1.97099 1.95310 1.89662 1.78781 1.92386 1.93012 1.98549 1.89854 1.86433 1.90524 1.92956 1.87733 1.94454 1.94421 1.88338 1.92092 1.89927 1.86902 1.94019 1.91251 1.93458 1.89760 1.89826 1.87931 1.92170 1.94836 1.89901 1.90250 1.90188 1.88962 2.19691 2.19485 1.89116 2.19356 2.19722 1.89229 1.93481 1.90463 1.94388 1.88323 1.90523 1.89055 1.94151 1.92066 1.92165 1.89272 1.90366 1.88240 2.10751 2.09798 2.07502 1.91592 2.25190 2.11515 1.91458 2.25387 2.11458 2.12442 2.10940 2.04886 2.10188 2.09434 2.08692 2.10254 2.09206 2.08855 2.05743 2.10184 2.12391 2.05742 2.10204 2.12372 2.11068 2.09163 2.08088 2.11108 2.09130 2.08080 2.10247 2.08498 2.09573 2.10188 2.08526 2.09604 2.11138 2.10317 2.06837 2.11312 2.09858 2.07102 2.08250 2.10034 2.10034 2.11341 2.07608 2.09360 2.11267 2.07704 2.09340 2.06685 2.10876 2.10757 -1.37731 0.77511 2.82195 2.71192 -1.41884 0.62799 3.01853 0.92059 -1.15115 -1.03475 -3.13269 1.07876 -3.01413 1.15348 -0.93086 1.03941 -1.07617 3.12268 -0.91433 -2.98610 1.21073 2.75918 0.68741 -1.39895 0.93315 -1.16490 3.04561 -2.74218 1.44296 -0.62971 0.06127 -3.04513 -2.50925 0.66753 0.93151 -1.19609 3.06544 -1.07500 3.08058 1.05893 3.07181 0.94420 -1.07744 0.82215 -2.29557 2.92588 -0.19184 -1.30287 1.86260 -0.81918 2.30624 -2.93524 0.19018 1.29796 -1.85980 1.55607 -1.50615 -2.55859 0.66238 -0.59417 2.62681 2.99175 0.82612 -1.21696 -1.16754 2.95002 0.90693 0.89423 -1.27140 2.96870 0.96698 3.05163 -1.18057 3.07372 -1.12481 0.92617 -1.16771 0.91695 2.96793 -0.98976 1.12473 -3.11274 1.15301 -3.01568 -0.96997 -3.07128 -0.95679 1.08893 -2.98861 0.13067 0.12915 -3.03476 3.00117 -0.12148 -0.12421 3.03633 -3.07559 0.05598 -0.01235 3.11923 3.07637 -0.05644 0.01269 -3.12012 -0.00310 3.12132 -3.12443 -0.00001 -3.12332 0.01829 -0.00628 3.13533 3.12696 -0.01428 0.00622 -3.13503 -3.09432 0.07254 0.01325 -3.10308 3.10329 -0.00525 -0.00459 -3.11313 0.00354 -3.14129 -3.12808 0.01028 -0.00423 3.14122 3.12860 -0.00914 0.00635 -3.13790 -3.13526 0.00368 -0.00612 3.13803 3.13512 -0.00391 -0.00016 3.13889 -3.13911 -0.00006 0.00509 -3.14058 -3.13326 0.00426 -0.00474 3.14093 3.13297 -0.00454 -0.01277 -3.13949 3.10406 -0.02266 -0.00483 -3.13322 3.10422 -0.02417 0.00306 -3.13644 3.12964 -0.00986 0.00566 -3.13802 3.13393 -0.00975 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00004 -0.00009 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 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-0.00050 -0.00022 0.00000 -0.00010 0.00011 -0.00114 -0.00098 -0.00096 -0.00111 -0.00095 -0.00093 -0.00102 -0.00086 -0.00084 -0.00087 -0.00100 -0.00080 -0.00093 -0.00096 -0.00109 0.00057 0.00091 0.00056 0.00090 0.00056 0.00091 0.00090 0.00098 0.00098 0.00106 0.00086 0.00094 -0.00003 -0.00009 -0.00013 -0.00027 -0.00033 -0.00037 -0.00012 -0.00017 -0.00021 0.00021 0.00012 0.00000 0.00018 0.00009 -0.00002 0.00018 0.00009 -0.00003 0.00011 0.00017 0.00013 0.00016 0.00022 0.00019 0.00009 0.00014 0.00011 0.00052 0.00030 0.00065 0.00043 -0.00023 -0.00008 -0.00057 -0.00042 0.00002 0.00002 -0.00006 -0.00006 -0.00003 -0.00003 0.00005 0.00005 -0.00005 -0.00018 0.00015 0.00001 0.00023 0.00023 0.00000 -0.00001 -0.00017 -0.00021 0.00000 -0.00005 0.00005 0.00004 -0.00016 -0.00017 -0.00008 0.00004 0.00013 0.00025 0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00005 0.00000 -0.00004 -0.00001 0.00003 0.00004 0.00008 0.00001 -0.00003 0.00005 0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00005 0.00003 0.00005 0.00004 0.00001 0.00000 -0.00011 -0.00012 0.00010 0.00008 0.00011 0.00009 -0.00013 -0.00011 -0.00012 -0.00010 2.37991 2.38093 2.79716 2.80104 2.80109 2.78922 2.79972 2.67972 2.94580 2.94034 2.94000 2.94109 2.91865 2.08614 2.08864 2.11806 2.08978 2.90928 2.08649 2.11639 2.90521 2.11640 2.08934 2.81975 2.81962 2.08526 2.10684 2.10544 2.07974 2.68159 2.68244 2.67956 2.66411 2.66444 2.70074 2.70236 2.67008 2.06818 2.66921 2.06866 2.67172 2.06831 2.67170 2.06825 2.69003 2.07008 2.07013 2.67013 2.07096 2.67073 2.07094 2.66717 2.06676 2.66094 2.06855 2.07063 2.66870 2.07225 2.67489 2.07215 2.06901 1.97887 1.97924 1.91101 1.96607 2.08905 2.09457 1.97100 1.95319 1.89664 1.78773 1.92394 1.92999 1.98539 1.89841 1.86434 1.90524 1.92974 1.87736 1.94461 1.94419 1.88332 1.92097 1.89919 1.86907 1.94015 1.91253 1.93458 1.89757 1.89833 1.87929 1.92176 1.94834 1.89904 1.90255 1.90180 1.88957 2.19690 2.19490 1.89112 2.19358 2.19724 1.89225 1.93487 1.90453 1.94391 1.88322 1.90540 1.89039 1.94154 1.92064 1.92164 1.89282 1.90362 1.88234 2.10755 2.09794 2.07502 1.91588 2.25196 2.11513 1.91456 2.25389 2.11458 2.12436 2.10946 2.04885 2.10187 2.09432 2.08695 2.10255 2.09203 2.08857 2.05743 2.10177 2.12398 2.05742 2.10197 2.12380 2.11069 2.09170 2.08080 2.11108 2.09138 2.08072 2.10247 2.08500 2.09570 2.10185 2.08530 2.09603 2.11139 2.10315 2.06838 2.11310 2.09861 2.07101 2.08252 2.10032 2.10034 2.11342 2.07606 2.09361 2.11270 2.07699 2.09342 2.06683 2.10878 2.10758 -1.37651 0.77600 2.82284 2.71317 -1.41751 0.62934 3.01871 0.92083 -1.15090 -1.03501 -3.13290 1.07856 -3.01437 1.15314 -0.93114 1.03956 -1.07612 3.12279 -0.91419 -2.98592 1.21115 2.75941 0.68768 -1.39843 0.93283 -1.16535 3.04526 -2.74264 1.44237 -0.63021 0.06105 -3.04514 -2.50936 0.66764 0.93037 -1.19708 3.06448 -1.07612 3.07962 1.05800 3.07079 0.94334 -1.07828 0.82128 -2.29657 2.92507 -0.19277 -1.30383 1.86151 -0.81861 2.30715 -2.93469 0.19108 1.29853 -1.85890 1.55697 -1.50516 -2.55761 0.66344 -0.59331 2.62775 2.99172 0.82603 -1.21709 -1.16781 2.94969 0.90657 0.89411 -1.27158 2.96849 0.96718 3.05175 -1.18057 3.07390 -1.12472 0.92615 -1.16753 0.91704 2.96790 -0.98965 1.12490 -3.11261 1.15317 -3.01546 -0.96978 -3.07119 -0.95664 1.08904 -2.98809 0.13097 0.12979 -3.03433 3.00094 -0.12155 -0.12478 3.03591 -3.07557 0.05600 -0.01240 3.11916 3.07635 -0.05647 0.01274 -3.12008 -0.00315 3.12113 -3.12428 0.00000 -3.12309 0.01851 -0.00628 3.13532 3.12679 -0.01450 0.00621 -3.13508 -3.09427 0.07258 0.01310 -3.10324 3.10321 -0.00520 -0.00446 -3.11287 0.00356 -3.14125 -3.12805 0.01032 -0.00424 3.14119 3.12860 -0.00916 0.00634 -3.13795 -3.13526 0.00363 -0.00612 3.13806 3.13516 -0.00384 -0.00015 3.13886 -3.13906 -0.00005 0.00510 -3.14061 -3.13325 0.00423 -0.00477 3.14094 3.13297 -0.00451 -0.01272 -3.13946 3.10411 -0.02263 -0.00482 -3.13322 3.10411 -0.02430 0.00316 -3.13636 3.12975 -0.00977 0.00553 -3.13813 3.13381 -0.00985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000011 0.004671 0.000948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.505474e-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 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 10 11 7 8 9 12 13 17 6 10 11 14 7 32 33 34 35 12 36 37 13 38 39 15 16 40 41 42 43 18 19 16 20 21 26 27 24 44 25 45 22 46 23 47 23 48 49 28 50 28 51 29 52 30 53 54 31 55 31 56 57 1.2594 1.2599 1.4802 1.4822 1.4822 1.476 1.4815 1.4181 1.5589 1.556 1.5558 1.5563 1.5445 1.1039 1.1053 1.1208 1.1059 1.5396 1.1041 1.12 1.5374 1.12 1.1056 1.4922 1.4921 1.1034 1.1149 1.1142 1.1006 1.419 1.4195 1.4179 1.4098 1.41 1.4292 1.43 1.4129 1.0944 1.4125 1.0947 1.4138 1.0945 1.4138 1.0945 1.4235 1.0954 1.0955 1.413 1.0959 1.4133 1.0959 1.4114 1.0937 1.4081 1.0946 1.0957 1.4122 1.0966 1.4155 1.0965 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 7 7 8 12 12 13 6 6 6 10 10 11 5 5 5 7 7 32 3 3 3 6 6 34 3 3 3 12 12 36 3 3 3 13 13 38 1 1 5 2 2 5 4 4 4 8 8 40 4 4 4 9 9 42 5 5 18 10 10 16 11 11 15 4 4 26 14 14 24 14 14 25 15 15 22 16 16 23 20 20 23 21 21 22 18 18 28 19 19 28 17 17 29 17 17 30 24 24 25 26 26 31 27 27 31 29 29 30 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 8 9 9 13 17 17 10 11 14 11 14 14 7 32 33 32 33 33 6 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 5 15 15 5 16 16 8 40 41 40 41 41 9 42 43 42 43 43 18 19 19 16 20 20 15 21 21 26 27 27 24 44 44 25 45 45 22 46 46 23 47 47 23 48 48 22 49 49 28 50 50 28 51 51 29 52 52 30 53 53 25 54 54 31 55 55 31 56 56 30 57 57 113.3859 113.4119 109.5026 112.6467 119.7002 120.0081 112.9293 111.9042 108.6684 102.4338 110.229 110.5879 113.7603 108.7784 106.8183 109.162 110.5555 107.5629 111.4141 111.3951 107.91 110.0609 108.8201 107.0869 111.1648 109.5786 110.843 108.7245 108.7621 107.6765 110.1054 111.6327 108.8052 109.0052 108.9696 108.2671 125.8734 125.7557 108.3554 125.6817 125.8912 108.4201 110.8562 109.127 111.3759 107.9012 109.1614 108.3207 111.2405 110.0455 110.1026 108.4449 109.0717 107.8534 120.7514 120.2056 118.8898 109.7742 129.0245 121.1891 109.6975 129.1372 121.1565 121.7203 120.8597 117.3909 120.4291 119.9966 119.5718 120.4668 119.8663 119.665 117.8823 120.4264 121.6913 117.8815 120.4381 121.6803 120.9328 119.8416 119.2254 120.9558 119.8229 119.2211 120.4627 119.4608 120.0763 120.4286 119.4766 120.0944 120.9734 120.5026 118.5087 121.0727 120.24 118.661 119.3185 120.3404 120.3407 121.0895 118.9504 119.9546 121.047 119.0055 119.9432 118.4217 120.823 120.7551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 13 17 17 17 12 12 12 17 17 17 12 12 13 13 10 10 10 11 11 11 14 14 14 6 6 11 11 14 14 6 6 10 10 14 14 6 6 10 10 11 11 5 5 5 32 32 32 33 33 33 3 3 3 36 36 36 37 37 37 3 3 3 38 38 38 39 39 39 1 1 5 5 2 2 5 5 5 5 19 19 5 5 18 18 10 10 20 20 10 10 16 16 11 11 15 15 4 4 27 27 4 4 26 26 14 14 44 44 14 14 45 45 15 15 46 46 16 16 47 47 20 20 48 48 18 18 50 50 19 19 51 51 17 17 52 52 17 17 53 53 26 26 55 55 27 27 56 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 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 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 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 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 34 35 6 34 35 12 36 37 12 36 37 13 38 39 13 38 39 8 40 41 8 40 41 9 42 43 9 42 43 26 27 26 27 7 32 33 7 32 33 7 32 33 1 15 1 15 1 15 2 16 2 16 2 16 18 19 18 19 18 19 3 34 35 3 34 35 3 34 35 4 40 41 4 40 41 4 40 41 4 42 43 4 42 43 4 42 43 16 20 16 20 15 21 15 21 24 44 24 44 25 45 25 45 11 21 11 21 22 46 22 46 23 47 23 47 29 52 29 52 30 53 30 53 28 50 28 50 28 51 28 51 23 48 23 48 22 49 22 49 21 49 21 49 25 54 25 54 24 54 24 54 31 55 31 55 31 56 31 56 30 57 30 57 29 57 29 -78.9138 44.4106 161.6856 155.3817 -81.2938 35.9811 172.9491 52.7461 -65.9558 -59.287 -179.49 61.8081 -172.6967 66.0893 -53.3342 59.5539 -61.6601 178.9164 -52.3871 -171.0907 69.3697 158.0892 39.3856 -80.154 53.4654 -66.7441 174.5009 -157.1151 82.6754 -36.0796 3.5105 -174.4732 -143.7696 38.2467 53.3718 -68.5312 175.637 -61.593 176.504 60.6722 176.0018 54.0988 -61.733 47.1057 -131.5264 167.6403 -10.9918 -74.6489 106.719 -46.9356 132.1378 -168.1771 10.8963 74.3677 -106.5589 89.1561 -86.2958 -146.5964 37.9516 -34.0432 150.5049 171.4148 47.3333 -69.7268 -66.8949 169.0236 51.9635 51.2355 -72.846 170.0939 55.4036 174.8455 -67.6419 176.1111 -64.447 53.0656 -66.9047 52.5372 170.0498 -56.709 64.4424 -178.3468 66.0626 -172.786 -55.5753 -175.9713 -54.8199 62.3908 -171.2345 7.4869 7.3996 -173.879 171.9544 -6.9601 -7.1166 173.969 -176.2183 3.2076 -0.7073 178.7185 176.2632 -3.2337 0.7272 -178.7698 -0.1777 178.8383 -179.0166 -0.0005 -178.9532 1.0477 -0.3598 179.6412 179.1618 -0.8183 0.3561 -179.6239 -177.2913 4.1561 0.7593 -177.7932 177.8054 -0.3007 -0.263 -178.3691 0.2027 -179.9825 -179.2256 0.5892 -0.2421 179.9786 179.2558 -0.5234 0.3636 -179.7885 -179.6373 0.2106 -0.3506 179.796 179.6292 -0.2242 -0.0091 179.8452 -179.858 -0.0037 0.2914 -179.9422 -179.5223 0.2441 -0.2717 179.9619 179.5062 -0.2602 -0.7315 -179.8794 177.8493 -1.2986 -0.2767 -179.5204 177.8587 -1.385 0.1755 -179.7046 179.3149 -0.5652 0.3244 -179.7954 179.561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 384.3010999999997 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -2.5958 -2.9676 -0.3149 3.9552 -184.1471 -162.7726 -180.5543 10.6159 4.7476 -3.1908 -8.3224 13.0521 -4.7297 10.6159 4.7476 -3.1908 -110.1139 -47.2818 -7.7725 -134.2853 -39.2369 6.7034 1.6653 -1.2085 -9.9976 -47.6146 -20367.7199 -3862.0295 -1673.7720 23.6447 256.0217 99.1573 -39.0936 248.0197 -28.8044 -3679.1596 -3502.3057 -863.3018 -190.6379 102.9009 5.3885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.3010999999997 AuxInfo=1/0/N:28,31,24,25,29,30,22,23,18,19,26,27,20,21,6,7,8,9,12,13,14,17,15,16,10,11,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(23,24)(25,26)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.3,22.3,23.3,24.3,25.3,26.3,30.1,31.1/rA:57O1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s3;s3;s1s5;s2s5;s4s8;s4s9;s5;s10;s11s15;s4;s14;s14;s15;s16;s20;s21s22;s18;s19;s17;s17;s24s25;s26;s27;s29s30;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2512835 0.0597821 0.0538015 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= 334 334 334 336 336 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 28441 NPrTT= 145720 LenC2= 21638 LenP2D= 64913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 3.69D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 333 333 334 335 336 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1302.18595464997 -1302.34379073242 -0.157836082447 -1302.48744430630 -0.143653573886 -1301.55894637845 0.928497927848 -1302.56934542350 -1.010399045042 -1302.64865777405 -0.079312350554 -1302.65272366421 -0.004065890156 -1302.65293707486 -0.000213410653 -1302.65295431669 -0.000017241833 -1302.65296250590 -0.000008189213 -1302.65272745960 0.000235046309 -1302.65274030837 -0.000012848775 -1302.65273736925 0.000002939116 -1302.65274065042 -0.000003281169 -1302.65274074820 -0.000000097778 -1302.65274074977 -0.000000001566 -1302.65274074988 -0.000000000116 -1302.65274074987 0.000000000017 -1302.65274074985 0.000000000017 -1302.65274075 19 1.297159604204e+03 -8.682087279673e+03 3.256660231113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 416140 IEndB= 416140 NGot= 402653184 MDV= 402385091 LenX= 402385091 LenY= 402253606 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02124800e+00 -1.16754056e+00 -1.23890736e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 7 7 6 6 6 6 6 6 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 1 1 1 0.003419317 0.007119309 0.084377847 0.024771907 0.027418243 -0.076345890 -0.002192219 -0.019538896 -0.006047758 -0.004269674 0.014046992 0.009898260 0.000852125 -0.006004124 -0.001944002 0.008567652 0.007063605 0.003969207 0.004923380 0.009778041 0.008477385 -0.001310859 0.012215932 0.005664012 0.001104458 0.010317595 0.007057182 -0.002213596 -0.010887081 -0.082387210 -0.022343958 -0.030247784 0.074436348 0.000978603 -0.007883421 -0.008121960 0.001819218 -0.010981766 -0.004593622 -0.001660524 -0.002738604 -0.000681055 0.004846831 0.013668315 -0.004368765 0.003103435 0.011898083 0.008595880 -0.014202594 -0.006493250 -0.001884239 0.002696003 -0.000585219 -0.011547953 0.001194407 -0.003240291 0.011560526 -0.005385507 -0.011084132 0.009901071 -0.002441150 -0.008247077 -0.013311129 -0.003944797 -0.006359895 0.015826170 0.000434061 -0.002152753 -0.017311737 -0.001462107 0.005495577 -0.007280852 -0.002884025 0.003882547 0.007843298 -0.004351404 0.002076238 -0.001784283 -0.003322316 -0.001381087 0.003476840 -0.006131858 0.009078908 0.000458362 0.004352845 0.005445992 -0.007459046 0.006696099 -0.003661562 0.006696339 0.010600917 0.000237444 -0.001728343 -0.001147402 -0.004380651 -0.002286608 -0.002737763 -0.003553088 0.000279737 0.002036576 -0.001521338 -0.003847764 0.003100359 0.003046397 -0.002281424 0.003076350 -0.002401228 0.001843285 0.000828196 -0.003785701 0.001048819 0.000561262 -0.001206110 -0.003578164 0.000586016 0.001609958 -0.003023638 -0.005988029 -0.003192891 0.006975546 -0.000069000 -0.001118715 0.001211024 -0.000612532 0.000558710 -0.001480103 -0.007669714 0.003906564 -0.004013040 -0.000300549 -0.000693214 0.000422056 -0.000268846 -0.000445073 -0.000803790 -0.000157675 0.000147002 0.002741143 0.000511730 0.000792726 -0.002562450 -0.001337760 -0.002819262 0.000438871 -0.001104242 -0.002583683 -0.001429230 -0.000746219 0.002385915 -0.003820164 -0.001425031 0.001500089 0.004012440 0.001077301 0.001795457 -0.002607048 0.001883790 -0.001407899 0.002540180 -0.002927758 0.004535322 0.000215003 0.001321832 0.002248686 -0.003553025 0.002511167 -0.001975971 0.003089232 0.006753269 0.000302119 -0.000971774 0.084377847 0.013954770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1302.67314079849 -1302.67316028454 -0.000019486053 -1302.67316006767 0.000000216867 -1302.67316036474 -0.000000297065 -1302.67316039060 -0.000000025866 -1302.67316039533 -0.000000004723 -1302.67316039616 -0.000000000829 -1302.67316039605 0.000000000104 -1302.67316039613 -0.000000000079 -1302.67316040 9 1.296036733444e+03 -8.620850958630e+03 3.226733181945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 416140 IEndB= 416140 NGot= 402653184 MDV= 402385091 LenX= 402385091 LenY= 402253606 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.776557 -18.776038 -14.007246 -13.993306 -10.006407 -10.006101 -9.944820 -9.944539 -9.944281 -9.943960 -9.942377 -9.942302 -9.942293 -9.935225 -9.929322 -9.925595 -9.924449 -9.922476 -9.921604 -9.919403 -9.908654 -9.908483 -9.908157 -9.905734 -9.905320 -9.903828 -9.893795 -9.893430 -9.889714 -9.888675 -9.885195 -0.972564 -0.968218 -0.868756 -0.833631 -0.824996 -0.788506 -0.762795 -0.754147 -0.720922 -0.714065 -0.697952 -0.688981 -0.676276 -0.666748 -0.661152 -0.646497 -0.614896 -0.605680 -0.588521 -0.585157 -0.552893 -0.549185 -0.540329 -0.530460 -0.526943 -0.518504 -0.510058 -0.493358 -0.477951 -0.469133 -0.455783 -0.442615 -0.439045 -0.433534 -0.426113 -0.422739 -0.417137 -0.415718 -0.411786 -0.407093 -0.399661 -0.397196 -0.392976 -0.391096 -0.384943 -0.379408 -0.377477 -0.372948 -0.368275 -0.365208 -0.358647 -0.353845 -0.351955 -0.348745 -0.337159 -0.336067 -0.328123 -0.325139 -0.321209 -0.315045 -0.313254 -0.310660 -0.310561 -0.303320 -0.302447 -0.297189 -0.293089 -0.281081 -0.261981 -0.261542 -0.239116 -0.236207 -0.228079 -0.219877 -0.212335 -0.210767 -0.169990 -0.156379 -0.126841 -0.107087 -0.042577 -0.040475 -0.028657 -0.025916 -0.024724 -0.012614 0.070933 0.077284 0.082685 0.085876 0.090552 0.093260 0.093777 0.099297 0.102034 0.103644 0.105467 0.112649 0.115541 0.118132 0.120464 0.126971 0.127980 0.129774 0.133392 0.138715 0.139968 0.143332 0.144972 0.147624 0.152278 0.157761 0.161358 0.166110 0.170560 0.177112 0.180177 0.183684 0.186986 0.187452 0.190453 0.195361 0.200686 0.204358 0.209526 0.209901 0.213886 0.216513 0.221656 0.222824 0.226567 0.229553 0.236866 0.241524 0.243251 0.247995 0.253919 0.260705 0.265283 0.269822 0.276959 0.279257 0.285926 0.288554 0.291845 0.293650 0.299377 0.304577 0.306845 0.310423 0.313658 0.315298 0.316145 0.322376 0.327935 0.330461 0.333803 0.337121 0.340564 0.348335 0.350994 0.351198 0.354497 0.356412 0.359905 0.363606 0.364355 0.367846 0.375549 0.376007 0.383220 0.386081 0.387987 0.393017 0.396110 0.399458 0.400598 0.405658 0.406529 0.413307 0.415931 0.420457 0.421410 0.427518 0.433545 0.437998 0.439056 0.441491 0.446703 0.451017 0.456388 0.465192 0.468626 0.480609 0.484942 0.485671 0.492321 0.498484 0.501455 0.506438 0.508141 0.510556 0.518407 0.532559 0.533231 0.555960 0.562811 0.566564 0.585188 0.587604 0.588759 0.596301 0.597824 0.607903 0.612725 0.621050 0.626716 0.633871 0.637729 0.641730 0.651060 0.653506 0.666414 0.671614 0.678905 0.698939 0.705105 0.719375 0.724490 0.743688 0.755074 0.765179 0.791147 0.797915 0.818002 0.820762 0.829293 0.840278 0.842845 0.846672 0.859981 0.868307 0.886449 0.896874 0.910303 0.915632 0.919074 0.923501 0.941926 0.944688 0.946730 0.952793 0.969914 0.974202 0.975845 0.980605 0.995555 1.001698 1.013292 1.019977 1.030749 1.047849 1.055130 1.060071 1.075211 1.081688 1.093959 1.109605 1.113582 1.122932 1.131376 1.146007 1.153241 1.156241 1.159953 1.166584 1.181116 1.202847 1.217004 1.225062 1.229697 1.243091 1.268149 1.274014 1.289656 1.301421 1.325559 1.330451 1.344705 1.359511 1.417421 1.441927 1.444457 1.497372 1.518043 1.543519 1.574127 1.602630 1.732717 1.786720 22.273322 22.313156 22.374232 22.484047 22.511115 22.547373 22.550288 22.559771 22.561906 22.569103 22.576096 22.583162 22.597692 22.620351 22.632339 22.650401 22.651949 22.669757 22.679993 22.688161 22.691626 22.693332 22.695914 22.738547 22.765628 22.782708 22.786933 31.550903 31.575743 41.552821 41.575604 29.116282 29.116316 22.047304 22.048867 15.953705 15.953740 15.955992 15.955849 15.951025 15.950732 15.954426 15.955019 15.954795 15.957283 15.955173 15.957349 15.957432 15.957542 15.957411 15.957042 15.955507 15.955323 15.956299 15.954120 15.954144 15.956113 15.956138 15.955908 15.954973 15.954939 15.956214 2.599600 2.676476 1.698482 1.807089 1.562348 1.487003 1.515411 1.522088 1.537383 1.661876 1.453995 1.541368 1.607252 1.640568 1.593309 1.623910 1.572737 1.774228 1.441725 1.571023 1.433793 1.504925 1.499086 1.456685 1.479853 1.743007 1.235798 1.321748 1.062068 1.066428 1.342598 1.469628 1.404770 1.294692 1.251338 1.252130 1.237117 1.181531 1.179703 1.323445 1.450492 1.415445 1.371057 2.020670 1.337960 1.351818 1.287160 1.361707 1.476143 1.191141 1.632856 1.200999 1.506339 1.543328 1.499992 1.358292 1.303315 1.443215 1.181846 1.272498 1.217733 1.248333 1.235302 1.377793 1.435606 1.344627 1.468508 1.435958 1.439999 1.258600 1.336623 1.826150 1.143713 1.594762 1.128823 2.345835 1.668291 1.554261 1.870664 1.661769 1.477912 1.390817 1.829210 1.714133 1.354908 1.508603 1.363997 1.307623 1.376898 1.447851 1.802039 1.481761 1.343091 1.254416 1.302345 1.251407 1.245215 1.460726 1.239797 1.287912 1.374394 1.312974 1.276555 1.178633 1.336266 1.251048 1.302892 1.195517 1.252418 1.286874 1.247205 1.480113 1.348401 1.479358 1.346388 1.457479 1.650030 1.600794 1.457067 1.448400 1.730833 1.489399 1.306643 1.273427 1.285673 1.359650 1.547827 1.438662 1.344748 1.391854 1.502549 1.378734 1.348585 1.294932 1.639352 1.412067 1.353570 1.365187 1.545375 1.407890 1.433397 1.532118 1.620271 1.581277 1.394313 1.490997 1.649414 1.658455 2.062688 1.653236 1.844498 1.718911 1.857749 1.572719 1.642367 1.782425 1.606806 1.714579 1.665012 1.586707 1.364883 1.648260 1.827422 1.862771 1.946019 1.878902 1.569648 1.612756 1.886092 1.838014 2.198006 1.847968 1.637197 1.797893 1.800688 1.785074 1.618991 1.864399 2.201767 2.065966 1.946010 2.163904 1.746826 1.827427 2.002570 2.144052 1.912362 2.047873 2.118515 2.028562 1.972733 1.996906 1.914664 2.266380 2.127807 1.941523 1.913610 2.223862 2.162200 2.124166 2.235511 1.868146 1.769450 2.129900 2.237344 2.342919 2.041033 1.948604 2.546865 2.195492 2.359019 2.200435 2.807421 2.190892 2.069290 3.054103 2.226904 2.211964 3.208706 2.052018 1.914284 2.216815 1.881209 2.569006 2.087568 2.534277 2.300667 2.754682 2.775959 2.334763 2.307243 2.354364 2.502251 2.338217 2.496636 2.589676 2.581252 2.395025 2.621062 2.655109 2.584976 2.654261 2.770539 2.846602 2.820383 2.858255 2.931247 2.832642 2.977712 2.862723 2.881129 2.875631 2.908222 2.896626 2.874996 2.855635 2.802189 2.996962 2.839922 2.962644 2.931139 2.874636 2.944227 2.940635 2.849552 2.777947 2.786383 2.720972 2.686412 2.763461 2.631601 2.748209 2.645899 2.652812 2.771700 2.670176 2.727489 2.785856 2.777857 2.646216 2.821325 2.959774 2.877211 2.837010 2.849093 2.784837 2.884876 2.856457 2.733730 3.397382 2.776642 3.002739 2.916114 2.917911 3.167268 3.056932 4.129497 3.791894 5.203391 5.282641 57.410970 57.409851 57.406335 57.410492 57.404363 57.402317 57.410966 57.407409 57.410203 57.406166 57.412726 57.408998 57.406901 57.387928 57.394628 57.394400 57.391436 57.394757 57.391245 57.397210 57.394160 57.388210 57.395851 57.409084 57.385797 57.382724 57.380898 80.072074 80.070103 105.840647 105.839554 1.296036733444D+03 PT39372.800S 2017-11-20T19:01:45.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13243 0.85918 0.97329 0.84291 1.02298 1.28418 1.10431 0.34679 0.38548 0.17996 1.13243 0.85919 0.97327 0.84172 1.01483 1.25478 1.14217 0.33255 0.36104 0.21907 1.15953 0.83070 0.83920 0.79342 0.88730 1.10210 0.98164 0.07022 0.28886 0.13014 1.15929 0.83093 0.82150 0.77381 0.93068 1.11619 0.99075 0.08853 0.31008 0.15108 1.17421 0.81369 0.70996 0.66266 0.88567 0.88504 0.86681 0.05849 0.01439 -0.00258 1.17431 0.81401 0.72512 0.65664 0.82204 0.88940 0.94395 0.04834 0.12750 0.27820 1.17433 0.81411 0.72904 0.66420 0.79592 0.89023 0.94584 0.02132 0.13108 0.19566 1.17433 0.81414 0.73054 0.64264 0.88572 0.93125 0.81278 0.07439 0.19840 0.10364 1.17434 0.81415 0.73146 0.63651 0.85241 0.86259 0.91169 0.06826 0.15063 0.17260 1.17454 0.81353 0.78434 0.40167 0.71436 0.89546 0.88807 0.15918 0.18053 0.08295 1.17454 0.81351 0.78443 0.40067 0.71630 0.88661 0.89463 0.14837 0.15887 0.13966 1.17432 0.81416 0.73011 0.65458 0.85087 0.86303 0.91731 0.06171 0.15622 0.16968 1.17432 0.81416 0.73016 0.65342 0.89026 0.93434 0.80601 0.08457 0.18949 0.10948 1.17436 0.81380 0.75189 0.39659 0.81610 0.84986 0.93525 0.09474 -0.06195 -0.19947 1.17433 0.81367 0.75577 0.44836 0.79701 0.90285 0.92534 0.16867 -0.01434 -0.23246 1.17433 0.81366 0.75613 0.44397 0.79443 0.89791 0.93242 0.17073 -0.02214 -0.23274 1.17440 0.81406 0.76998 0.28782 0.83664 0.83415 0.90516 -0.10627 0.07578 -0.09587 1.17433 0.81396 0.75017 0.55631 0.81223 0.88132 0.94310 0.19243 0.07379 0.21073 1.17433 0.81396 0.75020 0.55538 0.80693 0.88886 0.94053 0.17898 0.09752 0.19405 1.17436 0.81396 0.75474 0.55620 0.76979 0.89244 0.96383 0.18541 0.07727 0.21023 1.17436 0.81396 0.75465 0.55584 0.76947 0.89106 0.96587 0.18633 0.08036 0.20782 1.17441 0.81409 0.75933 0.52345 0.77534 0.91250 0.92287 0.21893 0.15029 -0.03602 1.17441 0.81409 0.75941 0.52396 0.77172 0.90547 0.93332 0.20127 0.11279 0.01879 1.17438 0.81407 0.75409 0.52303 0.80593 0.88273 0.93406 0.17824 0.10171 0.08189 1.17438 0.81407 0.75413 0.52383 0.80739 0.87878 0.93653 0.19802 0.06521 0.10025 1.17429 0.81410 0.74691 0.51650 0.93233 0.84020 0.87884 0.09072 0.22342 0.16065 1.17429 0.81410 0.74689 0.51587 0.92240 0.83550 0.89365 0.06039 0.23792 0.17735 1.17439 0.81412 0.75522 0.52657 0.81287 0.89167 0.91722 0.21099 0.17098 -0.03144 1.17439 0.81409 0.75528 0.51746 0.92492 0.80615 0.88816 0.00639 0.20829 0.15325 1.17439 0.81409 0.75524 0.51750 0.92937 0.80625 0.88363 0.05388 0.19786 0.11646 1.17434 0.81418 0.75099 0.51166 0.93749 0.82240 0.87608 0.15119 0.17534 0.05606 0.50750 0.23037 0.51063 0.24207 0.51687 0.27485 0.51404 0.26059 0.51355 0.27529 0.51125 0.28698 0.51194 0.29485 0.51337 0.27550 0.51373 0.28775 0.50992 0.26908 0.50982 0.27056 0.51387 0.28931 0.51353 0.20388 0.51259 0.20390 0.51337 0.20660 0.51340 0.20603 0.51650 0.23961 0.51650 0.23945 0.51945 0.25118 0.51938 0.25091 0.52128 0.26598 0.52140 0.26628 0.51972 0.24834 0.51994 0.25712 0.52000 0.25732 0.52077 0.25005 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O N N C C C C C C 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 H H H -0.131523 -0.131028 -0.083111 -0.172828 -0.068349 -0.479518 -0.361728 -0.367812 -0.374643 -0.094646 -0.117606 -0.391993 -0.386194 0.428847 0.260807 0.271308 0.504137 -0.408372 -0.400758 -0.398242 -0.399730 -0.215194 -0.215221 -0.250126 -0.252602 -0.377953 -0.378363 -0.242586 -0.248370 -0.248674 -0.269732 0.262133 0.247303 0.208282 0.225369 0.211155 0.201766 0.193208 0.211125 0.198518 0.221005 0.219617 0.196820 0.282581 0.283519 0.280027 0.280566 0.243892 0.244048 0.229363 0.229707 0.212739 0.212316 0.231937 0.222939 0.222683 0.229185 0.00000 -10.00610 -9.94482 -9.94454 -9.94428 -9.94396 -9.94238 -9.94230 -9.94229 -9.93523 -9.92932 -9.92560 -9.92445 -9.92248 -9.92160 -9.91940 -9.90865 -9.90848 -9.90816 -9.90573 -9.90532 -9.90383 -9.89379 -9.89343 -9.88971 -9.88868 -9.88519 -0.97256 -0.96822 -0.86876 -0.83363 -0.82500 -0.78851 -0.76280 -0.75415 -0.72092 -0.71406 -0.69795 -0.68898 -0.67628 -0.66675 -0.66115 -0.64650 -0.61490 -0.60568 -0.58852 -0.58516 -0.55289 -0.54919 -0.54033 -0.53046 -0.52694 -0.51850 -0.51006 -0.49336 -0.47795 -0.46913 -0.45578 -0.44261 -0.43904 -0.43353 -0.42611 -0.42274 -0.41714 -0.41572 -0.41179 -0.40709 -0.39966 -0.39720 -0.39298 -0.39110 -0.38494 -0.37941 -0.37748 -0.37295 -0.36828 -0.36521 -0.35865 -0.35385 -0.35195 -0.34875 -0.33716 -0.33607 -0.32812 -0.32514 -0.32121 -0.31505 -0.31325 -0.31066 -0.31056 -0.30332 -0.30245 -0.29719 -0.29309 -0.28108 -0.26198 -0.26154 -0.23912 -0.23621 -0.22808 -0.21988 -0.21233 -0.21077 -0.16999 -0.15638 -0.12684 -0.10709 -0.04258 -0.04048 -0.02866 -0.02592 -0.02472 -0.01261 0.07093 0.07728 0.08268 0.08588 0.09055 0.09326 0.09378 0.09930 0.10203 0.10364 0.10547 0.11265 0.11554 0.11813 0.12046 0.12697 0.12798 0.12977 0.13339 0.13872 0.13997 0.14333 0.14497 0.14762 0.15228 0.15776 0.16136 0.16611 0.17056 0.17711 0.18018 0.18368 0.18699 0.18745 0.19045 0.19536 0.20069 0.20436 0.20953 0.20990 0.21389 0.21651 0.22166 0.22282 0.22657 0.22955 0.23687 0.24152 0.24325 0.24800 0.25392 0.26071 0.26528 0.26982 0.27696 0.27926 0.28593 0.28855 0.29185 0.29365 0.29938 0.30458 0.30684 0.31042 0.31366 0.31530 0.31614 0.32238 0.32794 0.33046 0.33380 0.33712 0.34056 0.34834 0.35099 0.35120 0.35450 0.35641 0.35990 0.36361 0.36435 0.36785 0.37555 0.37601 0.38322 0.38608 0.38799 0.39302 0.39611 0.39946 0.40060 0.40566 0.40653 0.41331 0.41593 0.42046 0.42141 0.42752 0.43354 0.43800 0.43906 0.44149 0.44670 0.45102 0.45639 0.46519 0.46863 0.48061 0.48494 0.48567 0.49232 0.49848 0.50145 0.50644 0.50814 0.51056 0.51841 0.53256 0.53323 0.55596 0.56281 0.56656 0.58519 0.58760 0.58876 0.59630 0.59782 0.60790 0.61272 0.62105 0.62672 0.63387 0.63773 0.64173 0.65106 0.65351 0.66641 0.67161 0.67891 0.69894 0.70510 0.71938 0.72449 0.74369 0.75507 0.76518 0.79115 0.79791 0.81800 0.82076 0.82929 0.84028 0.84285 0.84667 0.85998 0.86831 0.88645 0.89687 0.91030 0.91563 0.91907 0.92350 0.94193 0.94469 0.94673 0.95279 0.96991 0.97420 0.97585 0.98061 0.99555 1.00170 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48 49 50 51 52 53 54 55 56 57 O O N N C C C C C C 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 H H H -0.174001 -0.172802 -0.076909 -0.176895 -0.052803 -0.457600 -0.357503 -0.371245 -0.362226 -0.098000 -0.118178 -0.406138 -0.385154 0.419945 0.268003 0.275192 0.470087 -0.399207 -0.394045 -0.382809 -0.385129 -0.211174 -0.210377 -0.238052 -0.238827 -0.378154 -0.381212 -0.239416 -0.234367 -0.226352 -0.269698 0.256175 0.240671 0.196997 0.229930 0.214472 0.192929 0.184032 0.212120 0.215919 0.211385 0.216403 0.204354 0.277482 0.279177 0.279627 0.279884 0.241696 0.241779 0.226877 0.227213 0.231756 0.215234 0.229634 0.217326 0.217554 0.224423 0.00000 -1.53387323e+00 -1.02742191e+00 -1.06414673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8987 -2.6114 -0.2705 4.7003 -179.3003 -159.4716 -184.5545 10.1210 4.8621 -3.8484 -4.8582 14.9705 -10.1124 10.1210 4.8621 -3.8484 -170.2712 -30.1543 -7.0897 -127.1119 -61.8276 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AuxInfo=1/0/N:28,31,24,25,29,30,22,23,18,19,26,27,20,21,6,7,8,9,12,13,14,17,15,16,10,11,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(23,24)(25,26)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.3,22.3,23.3,24.3,25.3,26.3,30.1,31.1/rA:57O1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s3;s3;s1s5;s2s5;s4s8;s4s9;s5;s10;s11s15;s4;s14;s14;s15;s16;s20;s21s22;s18;s19;s17;s17;s24s25;s26;s27;s29s30;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000210800 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C27H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.3010999999997 0 1 AuxInfo=1/0/N:28,31,24,25,29,30,22,23,18,19,26,27,20,21,6,7,8,9,12,13,14,17,15,16,10,11,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(23,24)(25,26)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.3,22.3,23.3,24.3,25.3,26.3,30.1,31.1/rA:57O1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s3;s3;s1s5;s2s5;s4s8;s4s9;s5;s10;s11s15;s4;s14;s14;s15;s16;s20;s21s22;s18;s19;s17;s17;s24s25;s26;s27;s29s30;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25365.inp" -scrdir="/scratch/" chk=000210800-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210800 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 16 16 14 14 12 12 12 12 12 12 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 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000191 0.000041 0.078740 0.022946 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.427614e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2795.4078445073 362 848 362 109 109 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 57 57 57 1.00e+00 60 F C27H26N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.3010999999997 AuxInfo=1/0/N:28,31,24,25,29,30,22,23,18,19,26,27,20,21,6,7,8,9,12,13,14,17,15,16,10,11,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)(23,24)(25,26)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.3,22.3,23.3,24.3,25.3,26.3,30.1,31.1/rA:57O1O1NNCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s3;s3;s1s5;s2s5;s4s8;s4s9;s5;s10;s11s15;s4;s14;s14;s15;s16;s20;s21s22;s18;s19;s17;s17;s24s25;s26;s27;s29s30;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2512835 0.0597821 0.0538015 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= 28441 NPrTT= 145720 LenC2= 21638 LenP2D= 64913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 3.69D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 333 333 333 334 335 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1302.21516353292 -1302.35937163005 -0.144208097126 -1302.45843583257 -0.099064202520 -1301.69547097432 0.762964858248 -1302.61544582422 -0.919974849900 -1302.67122838881 -0.055782564589 -1302.67311619075 -0.001887801945 -1302.67317314958 -0.000056958825 -1302.67320590646 -0.000032756881 -1302.67321143555 -0.000005529095 -1302.67316634977 0.000045085781 -1302.67317761338 -0.000011263603 -1302.67317443918 0.000003174200 -1302.67317791435 -0.000003475171 -1302.67317804115 -0.000000126808 -1302.67317804306 -0.000000001908 -1302.67317804329 -0.000000000226 -1302.67317804331 -0.000000000018 -1302.67317804339 -0.000000000079 -1302.67317804 19 1.296036520472e+03 -8.620850387137e+03 3.226732844114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 416740 IEndB= 416740 NGot= 402653184 MDV= 402384491 LenX= 402384491 LenY= 402253006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652248 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.76D-14 1.00D-09 XBig12= 6.98D+02 1.35D+01. AX will form 174 AO Fock derivatives at one time. 173 vectors produced by pass 1 Test12= 2.76D-14 1.00D-09 XBig12= 2.63D+02 4.66D+00. 172 vectors produced by pass 2 Test12= 2.76D-14 1.00D-09 XBig12= 8.15D-01 8.17D-02. 171 vectors produced by pass 3 Test12= 2.76D-14 1.00D-09 XBig12= 4.05D-04 1.29D-03. 115 vectors produced by pass 4 Test12= 2.76D-14 1.00D-09 XBig12= 6.36D-08 2.35D-05. 10 vectors produced by pass 5 Test12= 2.76D-14 1.00D-09 XBig12= 9.25D-12 1.72D-07. 3 vectors produced by pass 6 Test12= 2.76D-14 1.00D-09 XBig12= 4.34D-15 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 818 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.069 -13.687 311.747 -10.494 16.394 263.959 575.506 -37.961 563.360 -36.305 54.593 624.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16797.700S 2017-11-20T20:13:02.000+01:00 -18.77655 -18.77604 -14.00725 -13.99331 -10.00641 -10.00610 -9.94482 -9.94454 -9.94428 -9.94396 -9.94238 -9.94230 -9.94230 -9.93523 -9.92934 -9.92560 -9.92445 -9.92248 -9.92161 -9.91940 -9.90866 -9.90849 -9.90816 -9.90574 -9.90533 -9.90383 -9.89379 -9.89343 -9.88971 -9.88868 -9.88519 -0.97256 -0.96822 -0.86876 -0.83363 -0.82499 -0.78851 -0.76280 -0.75415 -0.72092 -0.71406 -0.69795 -0.68898 -0.67628 -0.66675 -0.66115 -0.64650 -0.61490 -0.60568 -0.58852 -0.58516 -0.55290 -0.54919 -0.54033 -0.53046 -0.52694 -0.51850 -0.51006 -0.49336 -0.47795 -0.46914 -0.45578 -0.44261 -0.43904 -0.43354 -0.42611 -0.42274 -0.41714 -0.41572 -0.41179 -0.40710 -0.39966 -0.39720 -0.39298 -0.39109 -0.38494 -0.37941 -0.37748 -0.37295 -0.36828 -0.36521 -0.35865 -0.35385 -0.35195 -0.34874 -0.33716 -0.33607 -0.32812 -0.32514 -0.32122 -0.31505 -0.31326 -0.31066 -0.31056 -0.30332 -0.30245 -0.29719 -0.29309 -0.28108 -0.26198 -0.26154 -0.23912 -0.23621 -0.22808 -0.21988 -0.21234 -0.21077 -0.16999 -0.15638 -0.12684 -0.10709 -0.04258 -0.04048 -0.02866 -0.02592 -0.02472 -0.01262 0.07093 0.07728 0.08268 0.08587 0.09055 0.09325 0.09377 0.09929 0.10203 0.10364 0.10547 0.11265 0.11554 0.11813 0.12046 0.12697 0.12798 0.12977 0.13339 0.13871 0.13997 0.14333 0.14497 0.14762 0.15228 0.15776 0.16136 0.16611 0.17056 0.17711 0.18018 0.18368 0.18699 0.18745 0.19045 0.19537 0.20069 0.20435 0.20953 0.20990 0.21388 0.21651 0.22165 0.22281 0.22656 0.22955 0.23686 0.24152 0.24323 0.24799 0.25390 0.26069 0.26526 0.26981 0.27693 0.27924 0.28592 0.28855 0.29184 0.29366 0.29938 0.30457 0.30684 0.31042 0.31366 0.31528 0.31615 0.32237 0.32791 0.33046 0.33379 0.33712 0.34056 0.34834 0.35098 0.35119 0.35449 0.35641 0.35990 0.36360 0.36436 0.36785 0.37555 0.37600 0.38322 0.38608 0.38798 0.39301 0.39611 0.39946 0.40051 0.40565 0.40651 0.41330 0.41593 0.42044 0.42142 0.42752 0.43354 0.43799 0.43906 0.44149 0.44671 0.45102 0.45639 0.46519 0.46862 0.48060 0.48494 0.48567 0.49231 0.49848 0.50144 0.50643 0.50815 0.51057 0.51840 0.53255 0.53323 0.55597 0.56280 0.56656 0.58519 0.58761 0.58876 0.59629 0.59782 0.60788 0.61272 0.62105 0.62671 0.63388 0.63773 0.64172 0.65105 0.65351 0.66638 0.67161 0.67890 0.69894 0.70511 0.71938 0.72449 0.74369 0.75508 0.76517 0.79118 0.79791 0.81801 0.82076 0.82929 0.84027 0.84284 0.84666 0.85998 0.86830 0.88643 0.89687 0.91031 0.91565 0.91907 0.92350 0.94192 0.94468 0.94672 0.95279 0.96992 0.97421 0.97584 0.98061 0.99556 1.00169 1.01329 1.01998 1.03076 1.04784 1.05513 1.06007 1.07521 1.08169 1.09395 1.10961 1.11358 1.12293 1.13137 1.14600 1.15323 1.15624 1.15995 1.16658 1.18112 1.20285 1.21700 1.22506 1.22970 1.24309 1.26814 1.27400 1.28965 1.30142 1.32555 1.33045 1.34470 1.35950 1.41741 1.44192 1.44446 1.49737 1.51804 1.54352 1.57412 1.60263 1.73272 1.78673 22.27332 22.31316 22.37423 22.48405 22.51111 22.54737 22.55028 22.55977 22.56190 22.56910 22.57610 22.58316 22.59769 22.62035 22.63234 22.65040 22.65195 22.66976 22.67999 22.68815 22.69163 22.69333 22.69591 22.73854 22.76563 22.78270 22.78693 31.55090 31.57574 41.55282 41.57561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O N N C C C C C C 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 H H H -0.174021 -0.172835 -0.076937 -0.176872 -0.052986 -0.457566 -0.357518 -0.371125 -0.362226 -0.097878 -0.118077 -0.406210 -0.385181 0.419732 0.267941 0.275171 0.469928 -0.399185 -0.393954 -0.382788 -0.385087 -0.211186 -0.210344 -0.238027 -0.238818 -0.378076 -0.381169 -0.239400 -0.234342 -0.226365 -0.269704 0.256163 0.240682 0.196994 0.229935 0.214460 0.192912 0.184039 0.212118 0.215915 0.211416 0.216431 0.204354 0.277493 0.279192 0.279644 0.279883 0.241711 0.241771 0.226877 0.227210 0.231756 0.215214 0.229631 0.217321 0.217557 0.224426 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 25 26 27 28 29 30 31 O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.174021 -0.172835 -0.076937 -0.176872 -0.052986 0.039279 0.069410 0.036247 0.033931 -0.097878 -0.118077 0.021122 0.035604 0.419732 0.267941 0.275171 0.469928 -0.121692 -0.114762 -0.103144 -0.105204 0.030525 0.031427 -0.011150 -0.011608 -0.146320 -0.165955 -0.009769 -0.017021 -0.008808 -0.045277 0.00001 1.56512706e+00 -9.74057211e-01 1.44230300e-01 3.88069297e+02 -1.36868632e+01 3.11747184e+02 -1.04939030e+01 1.63943317e+01 2.63958653e+02 -5.7336 -0.0478 -0.0055 -0.0008 5.5463 8.2055 13.3428 21.9487 24.9471 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0712 21.8765 24.8178 26.2585 30.6600 42.9961 61.0391 82.4450 89.5922 108.0478 111.9001 145.3987 152.2455 168.6722 181.0235 204.5642 215.0126 230.7309 243.8074 249.2625 272.2098 295.6829 301.6180 311.9299 328.6404 363.1015 392.1107 403.9450 405.2861 409.4064 436.9063 448.1648 456.3435 476.5898 513.0945 515.6708 525.3324 526.4539 561.2623 591.1514 613.9426 615.2256 622.9911 659.0420 680.3126 683.5495 690.9317 703.5189 707.7536 717.5965 751.4415 755.2993 769.5165 776.0990 786.8534 801.8839 816.0277 842.2016 851.0748 862.1552 873.0431 873.5852 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