Gaussian 09 GINC-KIMIK2023 CBGUSER 000270723 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 360.27639999999974 0 1 AuxInfo=1/0/N:9,10,7,8,28,29,18,17,5,6,26,27,19,15,16,12,13,14,4,11,23,24,20,21,25,22,1,3,2/E:(1,2)(3,4)(9,10)(14,15)(16,17)/CRV:5.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:57OO1O1CCCCCCCC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8s9;s4;s11;s11;;s12s14;s13s14;s14;s17;s18;s19;s1s20;s2s20;s21;s23;s3s22s24;s23;s24;s26;s27s28;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s26;s27;s28;s29;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26995.inp" -scrdir="/scratch/" chk=000270723.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270723 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 16 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 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 21 22 23 23 24 24 26 26 27 27 28 28 29 21 57 22 25 5 6 11 30 7 31 32 8 33 34 9 35 36 10 37 38 10 39 40 41 42 12 13 15 43 16 44 15 16 17 45 46 18 47 48 19 49 50 20 51 52 21 22 23 25 24 26 25 27 28 53 29 54 29 55 56 1.363 1.0167 1.2054 1.2038 1.5439 1.5423 1.5167 1.1209 1.534 1.1079 1.1054 1.5342 1.107 1.1082 1.5356 1.1082 1.1082 1.5348 1.1079 1.1063 1.5353 1.1082 1.1082 1.108 1.1079 1.4033 1.4031 1.3961 1.0891 1.3962 1.0889 1.4028 1.4027 1.5048 1.0887 1.0878 1.5349 1.1087 1.1105 1.5346 1.109 1.1156 1.5001 1.116 1.1106 1.3591 1.4751 1.4786 1.5586 1.4112 1.3984 1.493 1.3969 1.401 1.093 1.4013 1.0939 1.3962 1.0908 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A109 21 5 5 5 6 6 11 4 4 4 7 7 31 4 4 4 8 8 33 5 5 5 9 9 35 6 6 6 10 10 37 7 7 7 10 10 39 8 8 8 9 9 41 4 4 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 14 14 14 18 18 47 17 17 17 19 19 49 18 18 18 20 20 51 19 19 21 1 1 20 2 2 20 21 21 24 23 23 25 3 3 22 23 23 28 24 24 29 26 26 29 27 27 28 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 57 6 11 30 11 30 30 7 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 10 39 40 39 40 40 9 41 42 41 42 42 12 13 13 15 43 43 16 44 44 16 17 17 14 45 45 14 46 46 18 47 48 47 48 48 19 49 50 49 50 50 20 51 52 51 52 52 21 22 22 20 23 23 20 25 25 24 26 26 25 27 27 22 24 24 28 53 53 29 54 54 29 55 55 28 56 56 111.8934 113.0001 110.2726 107.6492 109.4029 107.6343 108.7531 112.1751 108.9622 110.2966 109.1996 110.2246 105.7661 113.2881 109.9787 108.7109 109.7139 109.3457 105.5024 114.6218 109.5496 109.1102 109.2943 108.54 105.3078 112.6849 108.7245 110.2811 109.1087 110.1704 105.608 115.6082 108.3596 109.2118 109.2245 108.356 105.6221 114.5402 109.3946 109.2332 109.3104 108.5496 105.4137 119.8435 121.1821 118.9739 120.566 119.9933 119.4407 120.5736 119.8119 119.6145 119.2648 120.2694 120.4648 120.3121 119.7201 119.9677 120.3095 119.6045 120.0856 110.7116 110.6288 110.1693 110.3546 109.8899 104.9402 111.5476 109.8817 109.4787 109.9665 110.3117 105.4774 112.8828 109.5904 110.6859 109.3544 109.4976 104.4876 124.1952 116.1619 119.5446 124.5416 111.444 124.004 124.9077 119.8824 115.2098 118.362 121.6782 119.9596 119.8798 119.9463 120.1555 121.2632 123.4916 115.237 119.741 119.688 120.5709 119.8963 119.5083 120.5949 120.3325 119.6077 120.0596 120.1198 119.7282 120.1515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D169 57 57 6 6 6 11 11 11 30 30 30 5 5 5 11 11 11 30 30 30 5 5 6 6 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 4 4 13 13 4 4 12 12 11 11 43 43 11 11 44 44 16 16 17 17 15 15 17 17 15 15 15 16 16 16 14 14 14 47 47 47 48 48 48 17 17 17 49 49 49 50 50 50 18 18 51 51 52 52 19 19 22 22 19 19 21 21 1 1 20 20 2 2 20 20 21 21 26 26 21 21 24 24 23 23 27 27 23 23 25 25 23 23 53 53 24 24 54 54 26 26 55 55 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 20 23 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 12 13 12 13 12 13 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 10 39 40 10 39 40 10 39 40 9 41 42 9 41 42 9 41 42 8 41 42 8 41 42 8 41 42 15 43 15 43 16 44 16 44 14 45 14 45 14 46 14 46 12 45 12 45 13 46 13 46 18 47 48 18 47 48 19 49 50 19 49 50 19 49 50 20 51 52 20 51 52 20 51 52 21 22 21 22 21 22 1 23 1 23 2 25 2 25 24 26 24 26 3 24 3 24 25 27 25 27 28 53 28 53 3 22 3 22 29 54 29 54 29 55 29 55 28 56 28 56 27 56 27 56 -7.9083 173.2299 -76.0583 162.9077 47.2244 161.1546 40.1206 -75.5627 42.6539 -78.3801 165.9367 58.0191 -65.1587 179.7922 -178.7112 58.111 -56.9381 -60.7018 176.1204 61.0713 -122.7791 57.464 112.3513 -67.4057 -4.9565 175.2866 89.7454 -33.5147 -148.3195 -149.3574 87.3825 -27.4223 -33.5778 -156.8379 88.3573 -75.4816 163.4325 48.0839 47.842 -73.2438 171.4076 163.1013 42.0154 -73.3332 -38.6186 -161.5603 83.8501 84.7784 -38.1633 -152.7528 -160.8637 76.1945 -38.395 89.6219 -33.48 -148.3942 -149.5116 87.3865 -27.5277 -34.005 -157.107 87.9789 -39.438 83.7093 -161.7938 83.0456 -153.8072 -39.3103 -162.3601 -39.2129 75.284 -179.7823 0.1649 -0.02 179.9272 179.8309 -0.1342 0.0718 -179.8933 0.0075 179.9735 -179.9401 0.026 -0.1114 -179.8662 179.8538 0.099 -0.0456 179.9884 -179.6906 0.3434 0.0973 179.8509 179.7415 -0.5048 81.9269 -155.4117 -39.8334 -97.7138 24.9476 140.5259 176.3121 -61.4662 53.9322 53.4914 175.713 -68.8886 -61.7637 60.4579 175.8563 178.8028 56.66 -58.0625 56.6299 -65.5129 179.7647 -59.2971 178.5601 63.8377 57.8632 -125.7694 -179.8616 -3.4942 -65.9292 110.4382 -3.4408 175.2812 -179.6929 -0.9709 -17.6723 162.3997 158.8742 -21.0537 -169.3409 10.8144 11.7901 -168.0546 33.5097 -147.5008 -146.5584 32.4311 1.6264 -179.9319 -178.5262 -0.0845 179.41 -0.7104 -0.4322 179.4474 155.9834 -22.9809 -22.455 158.5807 0.6243 -179.1155 179.0617 -0.6781 0.4109 -179.722 -179.4676 0.3994 -0.6483 179.5923 179.0886 -0.6707 0.1296 179.888 -179.7368 0.0215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 26565 NPrTT= 135114 LenC2= 18855 LenP2D= 56922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 2.92D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00266 0.00302 0.00358 0.00414 0.00427 0.00610 0.00621 0.00704 0.00891 0.01327 0.01414 0.01454 0.01523 0.01567 0.01752 0.01769 0.01876 0.01952 0.02012 0.02063 0.02071 0.02080 0.02087 0.02092 0.02099 0.02105 0.02107 0.02108 0.02111 0.02123 0.02127 0.02274 0.02955 0.03212 0.03264 0.03410 0.03473 0.03709 0.04033 0.04109 0.04200 0.04291 0.04518 0.04663 0.04700 0.04742 0.04761 0.04849 0.05268 0.05440 0.05506 0.05534 0.05630 0.06004 0.07192 0.07712 0.08172 0.08307 0.08500 0.08526 0.08812 0.08844 0.08899 0.08917 0.09324 0.09466 0.12282 0.12453 0.12503 0.12645 0.12920 0.13198 0.13866 0.15880 0.15905 0.15995 0.15998 0.16000 0.16000 0.16001 0.16003 0.16004 0.16145 0.17145 0.20883 0.21647 0.21767 0.21945 0.22001 0.22004 0.22556 0.22654 0.22956 0.24062 0.24206 0.24479 0.24888 0.24937 0.24965 0.25011 0.25030 0.25091 0.25505 0.26625 0.26933 0.27253 0.27441 0.27707 0.28398 0.28798 0.28956 0.28965 0.29404 0.29651 0.30891 0.31506 0.31969 0.31990 0.32053 0.32431 0.32518 0.32558 0.32697 0.32743 0.32760 0.32787 0.32789 0.32792 0.32794 0.32812 0.32820 0.32822 0.32828 0.32946 0.33001 0.33103 0.33344 0.34060 0.34371 0.34465 0.34716 0.34767 0.34916 0.34928 0.34965 0.35061 0.35868 0.40330 0.41612 0.41631 0.41883 0.44581 0.44935 0.45134 0.45276 0.45520 0.45711 0.45766 0.46116 0.47428 0.52573 0.53765 0.82387 1.02496 RFO step: Lambda=-2.03614607D-08. 1 2 0.00047405 0.00000012 0.00000007 0.00000000 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 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 A109 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 D169 2.63412 1.87356 2.40134 2.38423 2.94804 2.94532 2.89301 2.10023 2.93098 2.09323 2.09602 2.92866 2.09732 2.09515 2.93380 2.09574 2.09425 2.93093 2.09453 2.09667 2.93441 2.09554 2.09549 2.09624 2.09446 2.68048 2.68226 2.66781 2.07393 2.66793 2.07291 2.68022 2.67964 2.87622 2.07427 2.07455 2.93334 2.09481 2.09464 2.93960 2.08962 2.09499 2.86569 2.08887 2.10387 2.62121 2.77618 2.78219 2.93905 2.69732 2.67591 2.82055 2.67333 2.66935 2.06519 2.66607 2.06913 2.67499 2.06960 2.06890 1.93287 1.99352 1.95069 1.85522 1.91294 1.87045 1.87462 1.98217 1.87557 1.92545 1.89933 1.92366 1.85228 2.03407 1.89799 1.87682 1.88813 1.90841 1.85000 2.02501 1.88585 1.90696 1.91052 1.88315 1.84409 1.98295 1.87574 1.92594 1.89690 1.92539 1.85130 2.02188 1.88374 1.90606 1.90613 1.88827 1.85038 2.01703 1.88206 1.91421 1.91225 1.88568 1.84514 2.11117 2.11776 2.05405 2.11705 2.07900 2.08713 2.11280 2.08882 2.08157 2.05721 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-0.00026 -0.00030 -0.00026 -0.00013 -0.00012 -0.00012 -0.00004 -0.00003 -0.00003 -0.00009 -0.00008 -0.00008 0.00014 0.00012 0.00016 0.00018 0.00016 0.00020 0.00014 0.00012 0.00016 -0.00008 -0.00009 -0.00007 -0.00007 -0.00008 -0.00007 -0.00008 -0.00009 -0.00007 0.00004 0.00005 0.00004 0.00007 0.00008 0.00006 0.00002 0.00003 0.00002 -0.00006 -0.00017 0.00002 -0.00009 0.00012 0.00016 0.00004 0.00008 -0.00005 -0.00009 0.00006 0.00002 -0.00008 0.00002 -0.00011 -0.00002 0.00002 0.00006 -0.00001 0.00003 0.00004 -0.00005 0.00007 -0.00002 0.00021 0.00027 0.00030 0.00018 0.00024 0.00027 0.00002 0.00001 -0.00007 -0.00004 -0.00005 -0.00013 -0.00002 -0.00003 -0.00011 -0.00058 -0.00047 -0.00053 -0.00052 -0.00041 -0.00048 -0.00057 -0.00046 -0.00052 0.00020 0.00023 0.00007 0.00011 0.00005 0.00009 0.00010 0.00011 0.00007 0.00007 0.00028 0.00028 0.00032 0.00032 -0.00025 -0.00021 -0.00025 -0.00022 -0.00068 -0.00052 -0.00068 -0.00053 0.00001 -0.00002 -0.00002 -0.00005 0.00001 0.00004 0.00004 0.00007 0.00052 0.00036 0.00055 0.00039 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00005 0.00005 0.00006 -0.00005 -0.00006 -0.00005 -0.00006 2.63407 1.87356 2.40137 2.38421 2.94808 2.94521 2.89305 2.10023 2.93093 2.09322 2.09603 2.92865 2.09732 2.09516 2.93380 2.09575 2.09426 2.93092 2.09453 2.09668 2.93439 2.09554 2.09550 2.09625 2.09447 2.68046 2.68226 2.66783 2.07393 2.66792 2.07291 2.68020 2.67965 2.87621 2.07427 2.07455 2.93334 2.09480 2.09464 2.93962 2.08963 2.09501 2.86569 2.08888 2.10386 2.62118 2.77614 2.78221 2.93903 2.69732 2.67590 2.82056 2.67333 2.66935 2.06519 2.66607 2.06913 2.67499 2.06960 2.06890 1.93289 1.99355 1.95055 1.85521 1.91311 1.87042 1.87459 1.98224 1.87552 1.92539 1.89931 1.92369 1.85230 2.03402 1.89809 1.87684 1.88812 1.90838 1.84998 2.02508 1.88584 1.90694 1.91052 1.88312 1.84407 1.98296 1.87575 1.92593 1.89688 1.92540 1.85130 2.02195 1.88373 1.90605 1.90612 1.88825 1.85035 2.01707 1.88204 1.91420 1.91224 1.88566 1.84514 2.11117 2.11774 2.05406 2.11704 2.07901 2.08712 2.11280 2.08881 2.08157 2.05721 2.10653 2.11924 2.11067 2.08757 2.08492 2.11459 2.08714 2.08143 1.96688 1.91716 1.92098 1.90687 1.88638 1.86241 1.95324 1.90621 1.91154 1.89384 1.93837 1.85787 1.97265 1.88584 1.91612 1.87837 1.95362 1.85154 2.14260 2.05333 2.08689 2.13269 1.97894 2.17155 2.13008 2.08348 2.06962 2.07962 2.11748 2.08608 2.10313 2.09243 2.08762 2.09269 2.13518 2.05531 2.09584 2.07951 2.10784 2.10090 2.06138 2.12091 2.10193 2.08797 2.09328 2.08919 2.09727 2.09672 0.00112 -3.14127 -1.22628 2.95526 0.94332 2.87244 0.77080 -1.24115 0.83236 -1.26928 3.00196 0.92750 -1.21125 3.07598 3.13162 0.99287 -1.00309 -1.12243 3.02200 1.02604 -2.16865 0.99562 1.88619 -1.23273 -0.14031 3.02396 1.53491 -0.61727 -2.61551 -2.66012 1.47088 -0.52736 -0.63560 -2.78779 1.49716 -1.25362 2.93037 0.91920 0.89032 -1.20887 3.06314 2.89752 0.79832 -1.21285 -0.70054 -2.84306 1.43607 1.43871 -0.70381 -2.70787 -2.84583 1.29483 -0.70923 1.50620 -0.63963 -2.64087 -2.68977 1.44758 -0.55366 -0.66690 -2.81274 1.46921 -0.65613 1.47365 -2.80736 1.47454 -2.67886 -0.67669 -2.80212 -0.67233 1.32984 -3.11935 0.01855 0.00037 3.13827 3.12161 -0.01970 0.00198 -3.13933 -0.00148 3.13349 -3.13937 -0.00439 -0.00329 -3.13622 3.13803 0.00510 0.00023 -3.13475 -3.12002 0.02818 0.00212 3.13508 3.12221 -0.02802 1.29655 -2.85611 -0.81046 -1.82293 0.30759 2.35325 -3.11648 -1.01910 1.00924 1.03038 3.12777 -1.12708 -0.98979 1.10760 3.13594 3.09593 1.01936 -0.99254 0.99134 -1.08523 -3.09713 -1.04497 -3.12154 1.14975 1.51897 -1.59287 -2.68332 0.48802 -0.65546 2.51588 0.00590 -3.13480 3.11720 -0.02351 -0.00305 3.13677 -3.11588 0.02394 -3.13145 0.01285 0.00933 -3.12956 -0.01513 3.12816 3.12819 -0.01170 0.00371 -3.13851 -3.14054 0.00043 3.13717 -0.00363 -0.00172 3.14068 3.14144 -0.00190 0.00046 3.14031 0.00117 -3.14128 -3.14104 -0.00031 0.00143 -3.14043 -3.14098 0.00035 -0.00147 3.14042 3.14101 -0.00028 0.00017 3.14146 -3.14116 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.002201 0.000474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.908279e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 21 22 23 23 24 24 26 26 27 27 28 28 29 21 57 22 25 5 6 11 30 7 31 32 8 33 34 9 35 36 10 37 38 10 39 40 41 42 12 13 15 43 16 44 15 16 17 45 46 18 47 48 19 49 50 20 51 52 21 22 23 25 24 26 25 27 28 53 29 54 29 55 56 1.3939 0.9914 1.2707 1.2617 1.56 1.5586 1.5309 1.1114 1.551 1.1077 1.1092 1.5498 1.1099 1.1087 1.5525 1.109 1.1082 1.551 1.1084 1.1095 1.5528 1.1089 1.1089 1.1093 1.1083 1.4184 1.4194 1.4117 1.0975 1.4118 1.0969 1.4183 1.418 1.522 1.0977 1.0978 1.5523 1.1085 1.1084 1.5556 1.1058 1.1086 1.5165 1.1054 1.1133 1.3871 1.4691 1.4723 1.5553 1.4274 1.416 1.4926 1.4147 1.4126 1.0928 1.4108 1.0949 1.4155 1.0952 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A109 21 5 5 5 6 6 11 4 4 4 7 7 31 4 4 4 8 8 33 5 5 5 9 9 35 6 6 6 10 10 37 7 7 7 10 10 39 8 8 8 9 9 41 4 4 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 14 14 14 18 18 47 17 17 17 19 19 49 18 18 18 20 20 51 19 19 21 1 1 20 2 2 20 21 21 24 23 23 25 3 3 22 23 23 28 24 24 29 26 26 29 27 27 28 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 57 6 11 30 11 30 30 7 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 10 39 40 39 40 40 9 41 42 41 42 42 12 13 13 15 43 43 16 44 44 16 17 17 14 45 45 14 46 46 18 47 48 47 48 48 19 49 50 49 50 50 20 51 52 51 52 52 21 22 22 20 23 23 20 25 25 24 26 26 25 27 27 22 24 24 28 53 53 29 54 54 29 55 55 28 56 56 110.7455 114.22 111.7663 106.2964 109.6036 107.1691 107.4078 113.5698 107.4621 110.3203 108.8236 110.2176 106.1276 116.5439 108.7469 107.5338 108.1821 109.3436 105.9971 116.0246 108.051 109.2605 109.4645 107.8963 105.6584 113.6149 107.4719 110.3481 108.6842 110.3166 106.0719 115.845 107.9301 109.2091 109.2134 108.1899 106.0188 115.5672 107.8339 109.6761 109.564 108.0413 105.7188 120.9609 121.3386 117.6883 121.2981 119.118 119.5836 121.0546 119.6804 119.265 117.8693 120.6973 121.4217 120.9323 119.6089 119.4577 121.1572 119.5836 119.2574 112.6946 109.843 110.0633 109.2538 108.0855 106.7079 111.9136 109.2202 109.5255 108.5076 111.0542 106.4496 113.0217 108.0559 109.7791 107.6266 111.9376 106.0831 122.7657 117.6441 119.5686 122.1985 113.3803 124.4211 122.0431 119.3761 118.5807 119.1542 121.3225 119.5231 120.5002 119.8873 119.6125 119.9018 122.3369 117.7612 120.0828 119.1472 120.7699 120.3732 118.1082 121.5186 120.4319 119.6313 119.9368 119.7016 120.1644 120.1341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D168 57 57 6 6 6 11 11 11 30 30 30 5 5 5 11 11 11 30 30 30 5 5 6 6 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 4 4 13 13 4 4 12 12 11 11 43 43 11 11 44 44 16 16 17 17 15 15 17 17 15 15 15 16 16 16 14 14 14 47 47 47 48 48 48 17 17 17 49 49 49 50 50 50 18 18 51 51 52 52 19 19 22 22 19 19 21 21 1 1 20 20 2 2 20 20 21 21 26 26 21 21 24 24 23 23 27 27 23 23 25 25 23 23 53 53 24 24 54 54 26 26 55 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 20 23 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 12 13 12 13 12 13 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 10 39 40 10 39 40 10 39 40 9 41 42 9 41 42 9 41 42 8 41 42 8 41 42 8 41 42 15 43 15 43 16 44 16 44 14 45 14 45 14 46 14 46 12 45 12 45 13 46 13 46 18 47 48 18 47 48 19 49 50 19 49 50 19 49 50 20 51 52 20 51 52 20 51 52 21 22 21 22 21 22 1 23 1 23 2 25 2 25 24 26 24 26 3 24 3 24 25 27 25 27 28 53 28 53 3 22 3 22 29 54 29 54 29 55 29 55 28 56 28 56 27 56 27 0.0975 -179.9478 -70.2603 169.3242 54.046 164.5873 44.1718 -71.1063 47.6925 -72.723 171.9988 53.1315 -69.4084 176.2334 179.4194 56.8795 -57.4787 -64.3216 173.1385 58.7803 -124.3025 57.0015 108.0267 -70.6694 -8.0812 173.2228 87.9594 -35.3491 -149.8421 -152.3969 84.2946 -30.1984 -36.4025 -159.711 85.7959 -71.82 167.9048 52.6729 51.0138 -69.2613 175.5067 166.0206 45.7454 -69.4866 -40.1459 -162.9018 82.2714 82.4216 -40.3343 -155.1611 -163.0625 74.1815 -40.6453 86.3035 -36.6433 -151.3062 -154.1086 82.9445 -31.7184 -38.2063 -161.1532 84.184 -37.5961 84.4311 -160.8521 84.4809 -153.4919 -38.7751 -160.551 -38.5238 76.1931 -178.7219 1.0728 0.0203 179.815 178.8481 -1.1377 0.1109 -179.8749 -0.0821 179.5412 -179.8759 -0.2526 -0.1841 -179.6928 179.8019 0.2931 0.0122 -179.6116 -178.7633 1.6128 0.119 179.6293 178.8852 -1.6045 74.2751 -163.6584 -46.4529 -104.4565 17.61 134.8155 -178.5627 -58.3908 57.8291 59.039 179.2108 -64.5692 -56.7093 63.4625 179.6824 177.4166 58.4314 -56.8383 56.8294 -62.1557 -177.4254 -59.8397 -178.8248 65.9055 87.0195 -91.2782 -153.7472 27.9551 -37.558 144.1443 0.3321 -179.6174 178.5983 -1.3512 -0.1905 179.7077 -178.5447 1.3534 -179.4046 0.7483 0.5489 -179.2983 -0.8279 179.2605 179.2712 -0.6405 0.2116 -179.8223 -179.9385 0.0276 179.7458 -0.2098 -0.1008 179.9436 179.9611 -0.1295 -0.0051 179.9043 0.0662 -179.9826 -179.9674 -0.0162 0.0811 -179.9336 -179.964 0.0213 -0.0865 179.9301 179.964 -0.0194 0.0128 179.9962 -179.9725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.27639999999974 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0.00178 -0.00455 -0.00086 0.00024 0.00304 -0.00335 0.00289 0.00040 0.00095 0.00080 -0.00520 -0.00029 0.00572 -0.00143 0.00231 0.00221 -0.00574 0.00341 -0.00068 -0.02944 0.00420 0.01067 0.00080 0.00011 0.00012 -0.00088 -0.00009 -0.00032 0.00095 0.00029 0.00031 0.00019 0.00010 0.00058 -0.00069 -0.00022 0.00010 0.00068 -0.00052 -0.00003 0.00001 0.00017 0.00001 0.00029 -0.00023 0.00005 -0.00010 0.00003 0.00000 -0.00001 0.00001 -0.00381 -0.00234 -0.00181 -0.00256 0.00163 0.00874 -0.00404 0.01770 0.01100 -0.01255 -0.00348 -0.00085 -0.00117 -0.01732 -0.04986 -0.01352 -0.01024 -0.00015 0.01858 0.07781 0.05503 0.00058 0.00574 0.00546 -0.01904 0.07030 -0.04730 0.00022 0.01269 -0.02133 0.03487 -0.03407 -0.01647 0.02143 -0.02800 -0.03403 -0.01023 0.01637 0.01528 -0.00604 -0.01772 0.01942 0.00809 0.00449 -0.01031 -0.01172 -0.00481 0.05407 0.06330 -0.01822 -0.01838 0.00739 0.01771 -0.03723 0.01518 0.01715 0.02348 -0.03522 0.01626 -0.00825 -0.01055 0.02222 -0.00366 0.00342 0.00214 -0.00185 0.02187 -0.00114 0.00346 -0.00997 -0.00798 0.00379 -0.00424 0.01667 0.00028 0.00730 -0.02869 -0.07483 0.04468 -0.03144 -0.30216 1.00594 0.12917 -0.06861 0.06708 0.09400 0.18316 0.08931 0.09613 -0.00576 0.02298 0.26094 -0.27204 0.31281 0.00757 0.00964 0.04369 0.05993 0.04360 -0.01794 -0.19859 -0.03612 -0.25417 0.24168 -0.23623 -0.20997 0.44213 -0.06610 0.12098 0.35639 -0.33517 -0.38296 0.17220 -0.10557 0.31395 0.12546 0.03845 0.22654 -0.00568 0.06839 0.11299 0.38265 -0.05347 -0.32450 -0.08505 -0.43795 -0.09964 -0.16031 0.31853 0.01532 0.31607 -0.08272 0.04981 -0.03719 -0.10959 0.21920 -0.12561 0.24522 0.02342 0.11624 -0.21330 0.02814 -0.26230 -0.07686 -0.02198 -0.02651 -0.00102 -0.07312 -0.07121 0.18192 -0.08971 -0.32139 0.33773 -0.11532 0.26101 0.31729 -0.16395 0.20928 -0.34319 0.32570 -0.25059 0.01842 -0.11954 0.32728 -0.58479 -0.06459 -0.13026 0.43466 0.02728 -0.02757 -0.20506 0.19381 -0.36164 0.12598 -0.09644 -0.02808 -0.11075 -0.00089 -0.25059 0.04196 -0.08584 0.52596 -0.00173 0.13988 0.22098 0.06712 -0.02127 0.16725 -0.12224 0.04096 -0.23114 0.17980 0.34906 -0.00230 -0.27788 0.17330 -0.05596 -0.04816 -0.13431 -0.04882 -0.09896 0.00553 -0.32960 0.01710 0.09549 -0.15647 0.20123 -0.01406 -0.34472 0.38344 -0.07166 0.16030 -0.01536 -0.05448 0.48814 0.11777 0.03607 -0.39988 0.62584 0.04749 0.07010 0.11821 -0.24672 0.09156 -0.35581 -0.13852 0.30957 0.19191 0.44024 0.03654 -0.29351 -0.38286 0.31667 -0.62058 0.05082 -0.07171 -1.04288 1.01951 0.67558 0.20565 0.50451 0.16033 0.13437 0.95574 0.32926 -0.53665 -0.53278 -0.72978 0.20194 1.22933 -1.15907 0.53565 0.43103 0.15730 1.25796 0.12696 0.07772 0.25342 0.37798 0.34979 0.12108 0.04984 0.10373 -0.08355 -0.04801 0.04693 -0.93219 -0.01727 0.21522 0.68596 -0.77768 0.24809 -0.94544 0.52069 -0.14838 -0.18529 -0.19478 -0.34443 -0.14557 -0.03062 0.54212 0.27874 0.07126 -0.06575 -0.09391 -0.00388 -0.00346 0.23970 -0.01375 -0.00042 -0.03637 0.00223 0.01867 -0.03371 0.00098 0.01723 0.01676 -0.00833 -0.02014 -0.01557 -0.00339 -0.00634 -0.00669 0.00563 -0.00167 0.00397 -0.00761 -0.04502 0.00673 -0.01459 -0.01598 0.02551 -0.01989 0.01393 -0.04087 0.00567 -0.00725 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 3.4698 -4.3468 2.4109 6.0619 -172.0029 -178.2536 -171.0192 26.5689 -10.4673 1.9079 1.7557 -4.4950 2.7393 26.5689 -10.4673 1.9079 -58.8714 -68.9296 0.1214 -13.0826 -202.8131 9.6359 7.8362 -4.0503 3.5842 -35.6676 -25942.8654 -3074.8384 -1089.8906 1512.7898 -178.7537 791.3708 -118.7692 -164.8405 -82.3082 -5109.3777 -4831.7075 -703.2625 112.4168 -111.1886 178.7980 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.27639999999974 AuxInfo=1/0/N:9,10,7,8,28,29,18,17,5,6,26,27,19,15,16,12,13,14,4,11,23,24,20,21,25,22,1,3,2/E:(1,2)(3,4)(9,10)(14,15)(16,17)/CRV:5.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:57OO1O1CCCCCCCC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8s9;s4;s11;s11;;s12s14;s13s14;s14;s17;s18;s19;s1s20;s2s20;s21;s23;s3s22s24;s23;s24;s26;s27s28;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s26;s27;s28;s29;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3630988 0.0452495 0.0438316 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= 315 315 315 315 315 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 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= 26565 NPrTT= 135114 LenC2= 18487 LenP2D= 55837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 1.55D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 313 313 313 313 313 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1230.99995311057 -1231.18834462458 -0.188391514013 -1231.31918756987 -0.130842945283 -1228.85916482792 2.460022741941 -1231.29354466268 -2.434379834755 -1231.46690571732 -0.173361054638 -1231.52382847496 -0.056922757648 -1231.57542915529 -0.051600680322 -1231.57626750288 -0.000838347589 -1231.57696931803 -0.000701815155 -1231.57700392154 -0.000034603507 -1231.57701618246 -0.000012260927 -1231.57720573934 -0.000189556873 -1231.57722076095 -0.000015021614 -1231.57721756881 0.000003192142 -1231.57722105945 -0.000003490637 -1231.57722118610 -0.000000126652 -1231.57722118783 -0.000000001727 -1231.57722118820 -0.000000000377 -1231.57722118825 -0.000000000044 -1231.57722118820 0.000000000043 -1231.57722119 21 1.226606220914e+03 -7.810690612628e+03 2.880381418879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381964 IEndB= 381964 NGot= 939524096 MDV= 939278835 LenX= 939278835 LenY= 939158678 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. 1.36513160e+00 -1.71017849e+00 9.48527882e-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 8 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 1 1 0.030083471 -0.004349699 0.019033520 -0.005185150 0.089568134 0.004961932 -0.034244262 0.033942306 -0.069051815 -0.004525654 0.003885834 0.000705291 -0.004015427 -0.003601503 -0.003854093 0.002463639 0.007560503 -0.003574878 -0.000993654 -0.007275800 -0.005750894 0.006494795 0.005794976 0.004127707 0.006941188 -0.010182766 -0.001784499 0.007506794 -0.002505566 0.004712230 0.009500998 -0.001340122 -0.009197358 0.000008566 0.001410228 -0.004807201 0.003033424 -0.004247859 0.004531672 -0.005258976 0.008257410 0.005532533 -0.002702565 0.002325463 -0.003206709 0.000200212 -0.002222262 0.003063202 0.000999541 0.005283455 0.003552664 -0.001790785 0.003101687 -0.000819602 -0.000958426 0.008570451 0.006142057 -0.002334461 0.025715254 -0.005680791 -0.016816667 -0.015862082 -0.009370442 0.001100013 -0.088545047 -0.006490420 0.007281664 0.011062181 0.002812461 -0.000028112 0.005966694 -0.003403514 0.031255927 -0.031520957 0.066007569 0.006927503 -0.007854783 0.007125358 -0.008566753 0.001372324 -0.007719707 0.001369863 -0.010068712 0.005206414 -0.011650848 -0.002536480 -0.006212342 -0.002134519 -0.001535667 0.006309473 0.000124570 0.001523954 -0.000636479 -0.000222351 -0.000591836 0.001764221 0.000148003 -0.001271955 0.000783592 -0.001434966 0.000406112 -0.001035378 -0.001731654 0.000997840 0.000133260 0.001314724 -0.000531074 -0.000355842 -0.000294383 0.000294525 0.000756933 0.000143022 0.000585007 -0.001758066 0.000452977 -0.000205316 -0.000458906 0.000094879 -0.000612397 0.000352136 -0.000159457 0.001828772 0.000590024 0.000197304 -0.001641117 0.000141133 0.003051563 0.000247287 -0.004456569 0.002641937 -0.003122548 0.003129974 -0.003347569 0.004111344 -0.002792585 -0.002846354 -0.000116290 0.005921264 -0.001025346 -0.002796727 -0.000250442 -0.002394279 -0.002480889 -0.001968401 -0.000094313 -0.000940145 0.001950643 0.008936884 0.004057890 -0.002489583 -0.000801586 -0.007074733 -0.000049139 0.003597579 -0.000817228 0.001117329 0.000422254 0.000586855 -0.000397474 0.000374963 0.001471287 -0.000571548 -0.000643265 -0.002777931 0.000868271 -0.002745898 -0.001732351 -0.000701656 -0.017720574 -0.009565930 -0.002486525 0.089568134 0.014270173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1231.60513339764 -1231.60527566345 -0.000142265810 -1231.60527324800 0.000002415451 -1231.60527559145 -0.000002343451 -1231.60507889499 0.000196696462 -1231.60508842933 -0.000009534341 -1231.60507785296 0.000010576370 -1231.60509136911 -0.000013516148 -1231.60509243999 -0.000001070880 -1231.60509246351 -0.000000023520 -1231.60509246469 -0.000000001175 -1231.60509246527 -0.000000000587 -1231.60509246535 -0.000000000074 -1231.60509246537 -0.000000000023 -1231.60509247 14 1.225253792346e+03 -7.731437607393e+03 2.841756420272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381964 IEndB= 381964 NGot= 939524096 MDV= 939278835 LenX= 939278835 LenY= 939158678 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831462 -18.773602 -18.760756 -10.008003 -10.001715 -9.992386 -9.952050 -9.941006 -9.936257 -9.933602 -9.933004 -9.932620 -9.932093 -9.919329 -9.909973 -9.907346 -9.905546 -9.903792 -9.900934 -9.899934 -9.899041 -9.898580 -9.898446 -9.886264 -9.885951 -9.885902 -9.885764 -9.885532 -9.884928 -1.012186 -0.972271 -0.943795 -0.815911 -0.779128 -0.767582 -0.745049 -0.732103 -0.713265 -0.709613 -0.688786 -0.678003 -0.669067 -0.660957 -0.644596 -0.625307 -0.586467 -0.576347 -0.569235 -0.565303 -0.561963 -0.547493 -0.540623 -0.516514 -0.506289 -0.495810 -0.494411 -0.482569 -0.467193 -0.444719 -0.431366 -0.427297 -0.423350 -0.416384 -0.414026 -0.406161 -0.405177 -0.399462 -0.391852 -0.388738 -0.382891 -0.378671 -0.376349 -0.372786 -0.371187 -0.365881 -0.364504 -0.354255 -0.348218 -0.347280 -0.343445 -0.341524 -0.332671 -0.326921 -0.325652 -0.324448 -0.322390 -0.316061 -0.308179 -0.304309 -0.299484 -0.289809 -0.280852 -0.278779 -0.271114 -0.268182 -0.262900 -0.257378 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22.259928 22.371171 22.450259 22.495826 22.537847 22.551606 22.556430 22.562654 22.578054 22.585598 22.594254 22.620065 22.623818 22.655446 22.661389 22.666887 22.674148 22.679962 22.686465 22.689881 22.712600 22.724172 22.742312 22.743297 22.770388 22.800703 41.480660 41.533757 41.560187 29.116187 29.116646 29.116807 15.954724 15.953942 15.954174 15.952503 15.951961 15.955567 15.952817 15.955405 15.954026 15.954119 15.956759 15.955481 15.958059 15.954945 15.956765 15.954534 15.957684 15.954359 15.954229 15.954627 15.957951 15.958088 15.958157 15.958282 15.958621 15.958491 2.577609 2.565524 2.726855 1.554651 1.451804 1.601358 1.351211 1.420457 1.675411 1.512333 1.501987 1.384281 1.592293 1.544709 1.810165 1.541586 1.523912 1.376745 1.596134 1.653837 1.671251 1.375376 1.407035 1.361084 1.576890 1.270455 1.205627 1.307409 1.509796 1.084617 1.182040 1.476394 1.304743 1.061943 1.172754 1.230531 1.284627 1.196233 1.441695 1.161448 1.093323 1.263091 1.862906 1.621168 1.992330 1.254410 1.355095 1.943414 1.136170 1.188229 1.250571 1.420595 1.397137 1.256350 1.522874 1.265754 1.562774 1.420686 1.136650 1.346361 1.330457 1.226064 1.233083 1.332364 1.210697 1.503892 1.210535 1.338901 1.307897 1.311455 2.477482 1.132988 1.600004 1.397115 2.283354 1.988911 1.549543 1.664298 1.364300 1.497479 1.864287 1.547626 1.894076 1.052275 1.210085 1.181650 1.204053 1.444299 1.126277 1.763769 1.128919 1.060452 1.183588 1.187126 1.552948 1.398981 1.375296 1.107493 1.263904 1.104456 1.305062 1.167723 1.197058 1.488348 1.241214 1.555131 1.262304 1.309955 1.318458 1.359671 1.244225 1.441794 1.298049 1.383246 1.530405 1.417383 1.577728 1.317021 1.382677 1.429398 1.309517 1.362735 1.414934 1.464922 1.369935 1.252706 1.372664 1.246127 1.232258 1.452257 1.749786 1.690511 1.369970 1.472234 1.459095 1.510058 1.327309 1.316376 1.338118 1.492720 1.426125 1.394858 1.651331 1.667268 1.591592 1.958316 1.369695 1.493029 1.666688 1.675200 1.708669 1.562078 1.853812 1.510950 1.926038 1.732585 1.573325 1.548846 1.511544 1.532542 1.569461 1.738012 1.885169 1.736305 1.792324 1.848137 2.000830 1.815568 1.672539 2.094028 2.136922 1.850931 1.967696 1.959077 2.420007 2.171720 1.744898 2.111728 2.361944 1.951856 2.247923 2.046841 2.021466 1.804273 2.005549 2.061987 2.173703 2.200674 2.325162 2.237519 2.212482 2.277424 2.765676 1.818705 2.713686 1.832580 2.088896 2.017120 1.686673 2.207544 2.022040 1.870164 1.846574 2.175913 1.976973 2.754680 2.409614 2.743608 1.983872 3.203071 2.052952 2.521100 2.266476 2.634156 2.449456 2.132738 2.694713 2.382495 2.221584 1.956240 2.193728 1.972411 2.015974 2.237938 2.456549 2.440925 2.546813 2.489264 2.708615 2.677898 2.537224 2.940075 2.821310 2.721247 2.824225 2.891072 3.068728 2.989744 2.857063 2.996934 2.969929 2.978997 2.990436 2.959888 2.950876 3.038167 3.029254 2.833470 2.737289 3.005047 2.771141 3.029208 2.955661 3.006980 2.801038 2.624196 2.864907 2.854305 2.796150 2.670390 2.742045 2.794052 2.647817 2.715223 2.703896 2.837499 2.967344 2.801043 2.763060 2.738393 2.723784 2.792591 2.822233 2.674085 2.751269 2.794830 2.769106 2.829519 2.874930 2.836750 2.871615 2.921339 2.920977 3.014918 2.976808 5.080575 5.111091 5.198059 57.414331 57.409170 57.410394 57.421488 57.417595 57.411909 57.404167 57.412233 57.411261 57.408891 57.412090 57.409304 57.392996 57.393255 57.378913 57.391099 57.391144 57.398374 57.388996 57.387175 57.378177 57.389628 57.394317 57.398308 57.381229 57.383314 105.846731 105.843023 105.841097 1.225253792346D+03 PT14095.700S 2018-03-16T17:01:21.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|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 1.13228 0.85944 0.94738 0.89311 1.04565 1.19099 1.22865 0.25228 0.40057 0.44212 1.13246 0.85919 0.97768 0.83741 1.19815 1.09584 1.10765 0.37689 0.17961 0.35503 1.13247 0.85916 0.97961 0.84201 1.05251 1.27452 1.06841 0.31965 0.35552 0.22442 1.17431 0.81396 0.72223 0.62422 0.86608 0.86760 0.89649 0.03464 0.04663 0.17611 1.17429 0.81415 0.72417 0.63514 0.90327 0.85826 0.90338 0.15424 0.08686 0.15603 1.17431 0.81415 0.72637 0.61679 0.85938 0.90688 0.89109 0.05383 0.24159 0.17607 1.17429 0.81419 0.72367 0.62361 0.86348 0.91276 0.88491 0.07979 0.19321 0.16319 1.17428 0.81421 0.72353 0.62712 0.87974 0.87803 0.90766 0.12770 0.08858 0.16098 1.17430 0.81423 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-0.000010353 -0.000006827 360.27639999999974 AuxInfo=1/0/N:9,10,7,8,28,29,18,17,5,6,26,27,19,15,16,12,13,14,4,11,23,24,20,21,25,22,1,3,2/E:(1,2)(3,4)(9,10)(14,15)(16,17)/CRV:5.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:57OO1O1CCCCCCCC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8s9;s4;s11;s11;;s12s14;s13s14;s14;s17;s18;s19;s1s20;s2s20;s21;s23;s3s22s24;s23;s24;s26;s27s28;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s26;s27;s28;s29;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000270723 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C26H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 360.27639999999974 0 1 AuxInfo=1/0/N:9,10,7,8,28,29,18,17,5,6,26,27,19,15,16,12,13,14,4,11,23,24,20,21,25,22,1,3,2/E:(1,2)(3,4)(9,10)(14,15)(16,17)/CRV:5.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:57OO1O1CCCCCCCC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8s9;s4;s11;s11;;s12s14;s13s14;s14;s17;s18;s19;s1s20;s2s20;s21;s23;s3s22s24;s23;s24;s26;s27s28;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s26;s27;s28;s29;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28026.inp" -scrdir="/scratch/" chk=000270723-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 000270723 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 16 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 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000113 0.000027 0.062096 0.022758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.362306e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2432.8223282478 346 808 346 104 104 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 C26H28O3 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 0 360.27639999999974 AuxInfo=1/0/N:9,10,7,8,28,29,18,17,5,6,26,27,19,15,16,12,13,14,4,11,23,24,20,21,25,22,1,3,2/E:(1,2)(3,4)(9,10)(14,15)(16,17)/CRV:5.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.1/rA:57OO1O1CCCCCCCC3C3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8s9;s4;s11;s11;;s12s14;s13s14;s14;s17;s18;s19;s1s20;s2s20;s21;s23;s3s22s24;s23;s24;s26;s27s28;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s26;s27;s28;s29;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3630988 0.0452495 0.0438316 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= 26565 NPrTT= 135114 LenC2= 18487 LenP2D= 55837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 1.55D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 313 313 313 313 313 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1231.03669288855 -1231.14065772509 -0.103964836542 -1230.84982846448 0.290829260611 -1230.40906044818 0.440768016298 -1230.40884753121 0.000212916977 -1230.46634789895 -0.057500367747 -1230.42464365654 0.041704242411 -1227.59332785521 2.831315801336 -1231.35362237169 -3.760294516483 -1231.40735565643 -0.053733284737 -1231.57376998033 -0.166414323902 -1231.59533365689 -0.021563676560 -1231.60229729574 -0.006963638850 -1231.60481785617 -0.002520560432 -1231.60500565135 -0.000187795181 -1231.60502470920 -0.000019057849 -1231.60502882238 -0.000004113178 -1231.60503057441 -0.000001752031 -1231.60503075842 -0.000000184012 -1231.60503078758 -0.000000029159 -1231.60503079039 -0.000000002807 -1231.60503079091 -0.000000000521 -1231.60503079094 -0.000000000028 -1231.60503079 23 1.225254138058e+03 -7.731438129615e+03 2.841756632518e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382540 IEndB= 382540 NGot= 939524096 MDV= 939278259 LenX= 939278259 LenY= 939158102 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= 939523176 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= 560000000 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. 171 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 7.29D+02 1.11D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 3.17D+02 2.29D+00. 171 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 8.29D-01 5.50D-02. 171 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 4.73D-04 1.27D-03. 103 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 8.12D-08 2.25D-05. 9 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 1.25D-11 2.54D-07. 3 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 5.19D-15 5.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 799 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.857 32.006 273.194 -13.869 32.769 248.443 548.418 91.792 605.465 -24.347 177.647 562.723 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10240.100S 2018-03-16T17:44:16.000+01:00 -18.83146 -18.77360 -18.76075 -10.00800 -10.00171 -9.99238 -9.95204 -9.94100 -9.93625 -9.93359 -9.93299 -9.93261 -9.93208 -9.91933 -9.90998 -9.90735 -9.90555 -9.90379 -9.90094 -9.89993 -9.89904 -9.89858 -9.89845 -9.88627 -9.88595 -9.88590 -9.88577 -9.88553 -9.88493 -1.01219 -0.97227 -0.94379 -0.81589 -0.77913 -0.76757 -0.74505 -0.73210 -0.71327 -0.70961 -0.68879 -0.67800 -0.66907 -0.66096 -0.64460 -0.62531 -0.58646 -0.57635 -0.56923 -0.56530 -0.56196 -0.54749 -0.54062 -0.51651 -0.50628 -0.49579 -0.49441 -0.48257 -0.46719 -0.44472 -0.43137 -0.42730 -0.42335 -0.41638 -0.41402 -0.40616 -0.40518 -0.39946 -0.39185 -0.38874 -0.38289 -0.37867 -0.37635 -0.37279 -0.37119 -0.36588 -0.36450 -0.35425 -0.34822 -0.34728 -0.34345 -0.34152 -0.33267 -0.32692 -0.32565 -0.32445 -0.32239 -0.31606 -0.30818 -0.30431 -0.29948 -0.28981 -0.28085 -0.27878 -0.27111 -0.26818 -0.26290 -0.25738 -0.25683 -0.25293 -0.23386 -0.22115 -0.21981 -0.20460 -0.20094 -0.14801 -0.08391 -0.05276 -0.03488 -0.02931 -0.01569 0.00317 0.03264 0.07638 0.08305 0.08754 0.08886 0.09389 0.09642 0.09966 0.10441 0.10689 0.11007 0.11370 0.11562 0.11599 0.11955 0.12430 0.12555 0.12860 0.12993 0.13945 0.14221 0.14972 0.15246 0.15264 0.15662 0.16011 0.16494 0.16700 0.17135 0.17556 0.17816 0.18490 0.18761 0.19294 0.19325 0.19466 0.20138 0.20626 0.21267 0.21440 0.21637 0.21952 0.22775 0.22981 0.23331 0.23604 0.23918 0.24123 0.24687 0.25654 0.26013 0.26198 0.26667 0.27395 0.27814 0.28471 0.28640 0.28837 0.29301 0.29680 0.30020 0.30296 0.30583 0.30927 0.31054 0.31418 0.31886 0.32183 0.32601 0.32877 0.33206 0.33890 0.34273 0.34466 0.34816 0.35091 0.35284 0.35818 0.35942 0.36676 0.37244 0.37448 0.37933 0.38216 0.38905 0.39284 0.39724 0.40042 0.40260 0.40771 0.41380 0.42063 0.42220 0.42603 0.42714 0.43115 0.43926 0.44070 0.44513 0.45326 0.45492 0.46269 0.46406 0.47233 0.47452 0.48485 0.49317 0.49506 0.50181 0.50629 0.51269 0.51505 0.52285 0.53954 0.54145 0.55018 0.55556 0.56317 0.56717 0.57918 0.58065 0.58799 0.59021 0.59815 0.60846 0.61338 0.62673 0.63602 0.64930 0.66124 0.67532 0.67791 0.69537 0.69753 0.70917 0.73030 0.73302 0.74745 0.76134 0.76813 0.77974 0.79360 0.80009 0.81906 0.82640 0.84059 0.85282 0.86370 0.86858 0.89203 0.89789 0.90082 0.90585 0.91661 0.92390 0.93716 0.94890 0.95724 0.97170 0.97568 0.98469 0.98939 0.99751 1.00853 1.01474 1.02798 1.03994 1.05420 1.05917 1.06023 1.07501 1.08849 1.10510 1.10798 1.10964 1.11514 1.11887 1.13136 1.13518 1.14831 1.15126 1.16028 1.16457 1.16856 1.19263 1.19522 1.19976 1.20420 1.22422 1.23569 1.24524 1.28981 1.30014 1.31487 1.32053 1.37141 1.38945 1.41687 1.45202 1.46679 1.47045 1.52766 1.55676 1.64595 1.69196 1.75890 22.25994 22.37117 22.45027 22.49583 22.53785 22.55161 22.55644 22.56266 22.57805 22.58560 22.59425 22.62007 22.62382 22.65545 22.66139 22.66689 22.67415 22.67997 22.68647 22.68988 22.71260 22.72417 22.74232 22.74330 22.77040 22.80070 41.48066 41.53376 41.56019 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 O 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 H H -0.396101 -0.157733 -0.137471 -0.223357 -0.404629 -0.446554 -0.413626 -0.373924 -0.410658 -0.386665 0.528149 -0.482198 -0.389447 0.503980 -0.397385 -0.466018 -0.557875 -0.389590 -0.586517 0.235277 0.002293 -0.161152 0.340890 0.291672 -0.207680 -0.381227 -0.374062 -0.221530 -0.232589 0.192652 0.208182 0.186411 0.201958 0.215699 0.194309 0.201440 0.193288 0.192851 0.200211 0.199184 0.191711 0.197606 0.232233 0.225563 0.234952 0.225102 0.200565 0.218506 0.253207 0.218781 0.279570 0.193502 0.287184 0.291559 0.239692 0.242424 0.377382 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 O O O 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 -0.018719 -0.157733 -0.137471 -0.030705 -0.010036 -0.028897 -0.017878 0.012216 -0.011263 0.002652 0.528149 -0.249965 -0.163883 0.503980 -0.162433 -0.240917 -0.138804 0.082397 -0.113444 0.235277 0.002293 -0.161152 0.340890 0.291672 -0.207680 -0.094043 -0.082503 0.018163 0.009836 0.00000 -4.10999861e-01 1.70557339e+00 1.69620934e+00 3.78856862e+02 3.20063260e+01 2.73193804e+02 -1.38689574e+01 3.27689175e+01 2.48443297e+02 -0.0004 0.0005 0.0011 1.0155 4.6816 10.9042 12.5632 14.9484 23.8433 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 12.3018 14.5067 23.5372 33.3956 39.7510 45.3950 53.9500 66.4746 76.6464 99.2393 126.5022 130.3177 139.0933 169.9773 182.3459 188.5227 230.5640 240.1972 250.9468 272.0361 293.8739 320.4035 331.5731 344.5513 350.1424 352.3129 363.2819 400.1673 405.5182 407.2562 412.5635 421.9432 433.3627 458.9328 461.1197 487.3842 496.1228 512.0113 550.2269 567.3147 595.1620 626.5953 637.9551 652.2528 673.3382 682.4583 716.4167 731.4993 736.6647 742.8758 753.6653 785.7815 789.1537 799.9882 823.6918 826.1417 837.7075 849.6355 853.4728 866.2163 871.0604 874.4898 922.2425 928.0125 936.3577 949.5126 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