Gaussian 09 GINC-KIMIK2022 CBGUSER 000176162 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 338.25099999999975 1 1 AuxInfo=1/0/N:11,12,10,26,27,22,24,23,25,18,20,19,21,7,8,9,13,5,6,16,17,14,15,4,2,3,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,24.4,25.1/rA:57OO1ON4CCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s5;s6;s1s9;s1s2;s3s14;s15;s15;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26977.inp" -scrdir="/scratch/" chk=000176162.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000176162 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 14 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 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 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 13 14 14 15 47 5 6 9 10 7 11 28 8 12 29 8 30 31 32 33 13 34 35 36 37 38 39 40 41 42 43 44 45 46 15 16 17 18 20 19 21 22 48 23 49 24 50 25 51 26 52 27 53 26 54 27 55 56 57 1.4214 1.3743 1.2253 1.4422 0.9702 1.5403 1.5541 1.5238 1.5365 1.5267 1.5213 1.0972 1.53 1.5297 1.0961 1.5242 1.0963 1.0957 1.0953 1.0971 1.5161 1.0961 1.0953 1.0938 1.0929 1.0936 1.0956 1.0939 1.0944 1.0948 1.0912 1.0965 1.0941 1.0904 1.5308 1.5306 1.5303 1.3758 1.3757 1.3759 1.3758 1.3949 1.0834 1.395 1.0836 1.3948 1.0834 1.3949 1.0851 1.3949 1.0862 1.3948 1.0862 1.3948 1.0862 1.3948 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 5 5 5 6 6 9 4 4 4 7 7 11 4 4 4 8 8 12 5 5 5 8 8 30 6 6 6 7 7 32 4 4 4 13 13 34 4 4 4 36 36 37 5 5 5 39 39 40 6 6 6 42 42 43 1 1 1 9 9 45 1 1 2 3 3 3 14 14 16 15 15 18 15 15 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 14 47 6 9 10 9 10 10 7 11 28 11 28 28 8 12 29 12 29 29 8 30 31 30 31 31 7 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 9 45 46 45 46 46 2 15 15 14 16 17 16 17 17 18 20 20 19 21 21 22 48 48 23 49 49 24 50 50 25 51 51 26 52 52 27 53 53 26 54 54 27 55 55 24 56 56 25 57 57 116.058 110.4198 102.6346 111.6903 113.0427 113.4209 108.7107 107.392 104.5257 113.9777 106.3255 113.7619 109.0947 108.7987 103.6161 113.0554 108.7885 111.1509 110.7644 109.3485 106.8294 111.8402 110.4988 109.8151 111.1503 106.7603 107.071 112.7661 109.7009 111.639 109.165 106.4714 109.2693 108.4669 109.2955 110.8826 111.9129 106.9279 108.9565 109.8631 108.7846 110.9653 109.796 108.444 109.8614 111.5507 112.4552 107.421 107.0606 108.266 112.0781 114.2816 109.4339 107.8136 106.7933 106.0112 109.5628 104.7885 111.1122 110.7818 113.1436 107.108 124.3025 110.7949 124.8794 98.7153 110.2349 109.6424 113.9952 112.6944 110.8925 118.5955 118.5952 122.8093 118.6072 118.6022 122.7906 118.6009 123.0751 118.3064 118.6121 123.6945 117.6821 118.5937 124.4571 116.9399 118.603 122.8577 118.5388 119.9915 120.0284 119.979 119.9866 120.0364 119.9764 120.0018 120.0462 119.9514 119.999 120.0082 119.9928 120.0028 119.9977 119.9993 120.0087 119.9932 119.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 47 47 47 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 4 11 11 11 28 28 28 4 4 4 7 7 7 28 28 28 4 4 4 12 12 12 29 29 29 4 4 4 8 8 8 29 29 29 5 5 5 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 1 1 1 2 2 2 3 3 14 14 17 17 3 3 14 14 16 16 15 15 20 20 15 15 18 18 15 15 21 21 15 15 19 19 16 16 48 48 17 17 49 49 16 16 50 50 17 17 51 51 18 18 52 52 19 19 53 53 20 20 54 54 21 21 55 55 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 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 23 23 23 23 24 24 24 24 25 25 25 25 13 13 13 14 14 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 9 45 46 2 15 14 16 17 7 11 28 7 11 28 7 11 28 8 12 29 8 12 29 8 12 29 13 34 35 13 34 35 13 34 35 36 37 38 36 37 38 36 37 38 8 30 31 8 30 31 8 30 31 39 40 41 39 40 41 39 40 41 7 32 33 7 32 33 7 32 33 42 43 44 42 43 44 42 43 44 6 32 33 6 32 33 6 32 33 1 45 46 1 45 46 1 45 46 3 16 17 3 16 17 18 20 18 20 18 20 19 21 19 21 19 21 22 48 22 48 24 50 24 50 23 49 23 49 25 51 25 51 26 52 26 52 27 53 27 53 26 54 26 54 27 55 27 55 24 56 24 56 25 57 25 57 22 56 22 56 23 57 23 57 149.9944 -91.1072 24.2384 0.0181 -178.3011 -175.5903 -55.9219 66.4303 -37.1512 -161.9565 78.1909 -158.9911 76.2036 -43.649 79.7597 -45.0457 -164.8983 37.7025 -82.734 155.5886 158.3576 37.9212 -83.7563 -82.2601 157.3035 35.626 174.1422 -64.87 51.3721 58.7488 179.7366 -64.0213 -61.3852 59.6026 175.8446 76.5999 -161.6416 -43.0742 -170.1325 -48.374 70.1933 -47.0494 74.7091 -166.7235 22.5157 -97.6677 143.5485 147.458 27.2747 -91.5091 -90.8736 148.943 30.1592 -176.6065 -57.5995 64.2613 63.6751 -177.318 -55.4571 -58.1574 60.8495 -177.2896 -24.2785 -147.4549 94.0632 97.4413 -25.7351 -144.2169 -140.7818 96.0418 -22.4401 57.0842 -65.9509 175.3608 -58.9557 178.0091 59.3208 178.4461 55.4109 -63.2774 1.2899 125.1607 -117.3999 122.7642 -113.365 4.0744 -119.3276 4.5432 121.9826 -178.4429 66.432 -53.8592 62.0507 -53.0744 -173.3657 -57.2488 -172.3739 67.3348 -64.876 178.3004 50.7645 116.8165 -0.0071 -127.543 -178.3869 1.6288 -68.4582 111.5576 60.0001 -119.9842 -31.9585 148.0607 -140.8423 39.1768 90.0014 -89.9795 -179.9783 1.5754 0.0052 -178.4411 179.9785 -1.164 -0.005 178.8525 -179.9772 -1.2304 0.0028 178.7496 179.9845 -0.289 0.0045 179.7309 -0.0028 -179.6334 178.5184 -1.1122 -0.009 179.7202 -178.8315 0.8976 0.0024 179.7347 -178.9409 0.7915 -0.0057 179.9294 -179.7441 0.191 0.0005 -179.8584 179.6312 -0.2277 0.0077 179.952 -179.7215 0.2228 -0.0002 179.8587 -179.7328 0.1261 -0.0003 -179.9446 -179.9355 0.1202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 340 342 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= 24753 NPrTT= 124908 LenC2= 20508 LenP2D= 62049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 8.19D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 340 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00134 0.00242 0.00286 0.00370 0.00478 0.00486 0.00543 0.00566 0.00603 0.00759 0.01165 0.01698 0.01780 0.02022 0.02150 0.02155 0.02157 0.02157 0.02159 0.02160 0.02165 0.02186 0.02198 0.02215 0.02233 0.02272 0.02302 0.02331 0.02352 0.02409 0.02528 0.02592 0.03756 0.03831 0.03937 0.03962 0.04172 0.04262 0.04590 0.04967 0.05067 0.05083 0.05106 0.05189 0.05364 0.05641 0.05661 0.05736 0.05838 0.05871 0.05909 0.05970 0.06102 0.06316 0.06647 0.07413 0.07500 0.07982 0.08074 0.08494 0.09597 0.10123 0.10295 0.11133 0.12480 0.13321 0.13837 0.15065 0.15447 0.15549 0.15808 0.15860 0.15981 0.15993 0.15997 0.15999 0.16000 0.16001 0.16006 0.16008 0.16014 0.16017 0.16034 0.16078 0.16132 0.16195 0.16461 0.16669 0.17127 0.17961 0.18666 0.19277 0.19890 0.21895 0.21994 0.22005 0.22101 0.22398 0.23054 0.23286 0.23800 0.25034 0.25602 0.26073 0.26426 0.26928 0.27799 0.28108 0.28702 0.29193 0.29609 0.29754 0.30188 0.30328 0.30785 0.31263 0.31882 0.33987 0.34027 0.34074 0.34092 0.34101 0.34120 0.34136 0.34170 0.34206 0.34231 0.34296 0.34315 0.34354 0.34419 0.34441 0.34506 0.34566 0.34809 0.34907 0.35241 0.35256 0.35261 0.35266 0.35271 0.35279 0.35353 0.35512 0.35622 0.35738 0.38288 0.40068 0.42314 0.42514 0.42548 0.43349 0.44835 0.45831 0.46493 0.46563 0.46686 0.48664 0.49092 0.49721 0.50108 0.51406 0.53228 0.93115 RFO step: Lambda=-4.11344222D-08. 1 2 3 0.00130136 0.00000125 0.00000000 0.00000079 0.00000013 0.00000013 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 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 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 2.78676 2.66713 2.35533 2.80133 1.87415 2.97801 2.98441 2.89050 2.88215 2.92563 2.89313 2.08868 2.93481 2.90535 2.08549 2.95167 2.08568 2.08267 2.08132 2.08392 2.90146 2.08313 2.07980 2.07816 2.07838 2.07593 2.08696 2.08548 2.08447 2.08630 2.08284 2.08653 2.08693 2.09094 2.92361 2.90037 2.92948 2.67948 2.68310 2.67119 2.68138 2.66962 2.06875 2.67234 2.06711 2.66437 2.06968 2.66790 2.07211 2.66952 2.06935 2.67216 2.07060 2.67354 2.06945 2.67475 2.07009 2.06963 2.07021 1.99464 1.86937 1.78603 1.92778 1.93509 1.99629 1.90016 1.91530 1.80916 2.00068 1.80174 2.01075 1.92234 1.90636 1.79136 1.97923 1.85057 1.96814 1.95682 1.91255 1.86639 1.93213 1.90978 1.94274 1.95143 1.86211 1.86000 1.91361 1.94096 1.95151 1.93501 1.86388 1.98826 1.87452 1.88598 1.91870 1.90704 1.88647 1.90966 1.90507 1.91477 1.91209 1.91456 1.90762 1.88096 1.97677 1.96571 1.86157 1.86527 1.90703 1.96972 1.98562 1.87147 1.90240 1.86561 1.86175 1.78523 1.91190 1.91406 1.98081 1.97861 1.89020 2.11709 1.93993 2.22194 1.85256 1.90430 1.93267 1.95671 1.81626 1.99521 2.10323 2.09606 2.07744 2.09790 2.09520 2.08967 2.10154 2.09394 2.08770 2.09504 2.07277 2.11535 2.10329 2.09613 2.08373 2.09591 2.09398 2.09323 2.09851 2.08887 2.09580 2.09937 2.08958 2.09421 2.09735 2.09160 2.09423 2.09768 2.08985 2.09558 2.08819 2.09778 2.09722 2.08853 2.09800 2.09664 3.04803 -1.12892 0.94334 0.02524 -3.02452 -2.52508 -0.41328 1.79743 -0.68295 -2.88922 1.32257 -2.81529 1.26163 -0.80977 1.34088 -0.86539 -2.93679 0.71965 -1.40874 2.77508 2.80460 0.67620 -1.42316 -1.32930 2.82549 0.72612 3.12263 -1.03132 0.99998 1.11918 -3.03477 -1.00347 -1.02191 1.10733 3.13863 1.25395 -2.93703 -0.84721 -3.07738 -0.98518 1.10464 -0.88035 1.21185 -2.98151 0.38556 -1.73351 2.50222 2.58544 0.46637 -1.58109 -1.53218 2.63194 0.58448 -3.08150 -1.02654 1.14862 1.10395 -3.12428 -0.94912 -1.07000 0.98496 -3.12306 -0.48685 -2.60197 1.62392 1.64907 -0.46605 -2.52335 -2.46545 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-0.00078 -0.00072 -0.00088 -0.00088 -0.00083 0.00045 0.00052 0.00051 0.00051 0.00058 0.00057 0.00047 0.00054 0.00053 0.00012 0.00007 0.00010 0.00004 0.00000 0.00002 0.00008 0.00004 0.00007 -0.00061 -0.00065 -0.00067 -0.00065 -0.00069 -0.00071 -0.00065 -0.00069 -0.00071 -0.00087 -0.00080 -0.00085 -0.00080 -0.00073 -0.00078 -0.00080 -0.00073 -0.00078 0.00175 0.00167 0.00181 0.00180 0.00172 0.00186 -0.00128 -0.00108 -0.00116 -0.00096 -0.00136 -0.00116 0.00122 0.00129 0.00118 0.00125 0.00127 0.00134 0.00016 0.00032 -0.00004 0.00012 -0.00013 -0.00003 0.00008 0.00018 0.00018 0.00023 0.00011 0.00016 -0.00019 -0.00030 -0.00012 -0.00023 -0.00003 -0.00004 -0.00018 -0.00019 -0.00001 -0.00006 -0.00006 -0.00011 -0.00007 -0.00003 -0.00016 -0.00013 0.00003 -0.00005 0.00013 0.00006 0.00004 0.00007 0.00005 0.00008 -0.00008 -0.00010 -0.00003 -0.00004 0.00000 -0.00002 -0.00003 -0.00005 0.00007 0.00009 0.00015 0.00016 2.78688 2.66714 2.35535 2.80137 1.87418 2.97804 2.98438 2.89046 2.88217 2.92554 2.89315 2.08870 2.93484 2.90537 2.08548 2.95166 2.08568 2.08266 2.08132 2.08392 2.90144 2.08314 2.07980 2.07815 2.07838 2.07594 2.08697 2.08547 2.08447 2.08629 2.08284 2.08654 2.08692 2.09091 2.92335 2.90037 2.92958 2.67949 2.68302 2.67115 2.68145 2.66962 2.06876 2.67237 2.06713 2.66437 2.06969 2.66785 2.07210 2.66953 2.06935 2.67211 2.07060 2.67353 2.06945 2.67479 2.07008 2.06963 2.07020 1.99450 1.86927 1.78602 1.92778 1.93503 1.99633 1.90017 1.91532 1.80911 2.00065 1.80174 2.01077 1.92241 1.90635 1.79140 1.97926 1.85054 1.96814 1.95680 1.91253 1.86638 1.93211 1.90980 1.94272 1.95148 1.86209 1.86004 1.91359 1.94098 1.95145 1.93503 1.86389 1.98823 1.87450 1.88599 1.91867 1.90715 1.88643 1.90964 1.90507 1.91476 1.91211 1.91457 1.90763 1.88092 1.97674 1.96577 1.86161 1.86522 1.90705 1.96973 1.98566 1.87142 1.90240 1.86561 1.86174 1.78524 1.91185 1.91404 1.98077 1.97868 1.89022 2.11712 1.94025 2.22158 1.85263 1.90431 1.93276 1.95674 1.81612 1.99516 2.10310 2.09613 2.07748 2.09792 2.09520 2.08964 2.10153 2.09396 2.08768 2.09507 2.07281 2.11529 2.10328 2.09616 2.08371 2.09591 2.09396 2.09326 2.09849 2.08889 2.09580 2.09936 2.08954 2.09425 2.09735 2.09162 2.09421 2.09770 2.08981 2.09561 2.08820 2.09778 2.09721 2.08851 2.09798 2.09666 3.04655 -1.13046 0.94179 0.02562 -3.02406 -2.52911 -0.41723 1.79349 -0.68318 -2.88942 1.32241 -2.81555 1.26140 -0.80996 1.34062 -0.86561 -2.93697 0.71950 -1.40894 2.77491 2.80445 0.67601 -1.42332 -1.32938 2.82536 0.72602 3.12231 -1.03171 0.99954 1.11885 -3.03517 -1.00391 -1.02229 1.10688 3.13813 1.25405 -2.93693 -0.84710 -3.07733 -0.98512 1.10470 -0.88023 1.21198 -2.98138 0.38606 -1.73297 2.50278 2.58588 0.46685 -1.58059 -1.53168 2.63248 0.58504 -3.08236 -1.02739 1.14782 1.10317 -3.12506 -0.94984 -1.07088 0.98408 -3.12389 -0.48640 -2.60145 1.62443 1.64958 -0.46547 -2.52278 -2.46498 1.70316 -0.35415 1.08341 -1.09597 3.13312 -0.94323 -3.12261 1.10649 -3.13598 0.96783 -1.08627 0.06444 2.15516 -2.05019 2.17675 -2.01572 0.06211 -2.02567 0.06504 2.14288 -2.95617 1.26929 -0.89684 1.22240 -0.83532 -3.00146 -0.84516 -2.90288 1.21416 -0.64382 -2.72157 1.39658 2.59650 0.51875 -1.64629 1.71027 -1.30808 -2.52583 0.73900 -0.46432 2.80051 0.04390 -3.12891 -1.93990 1.17047 2.20330 -0.96951 -3.02775 0.11882 -0.00809 3.13847 3.03170 -0.11824 0.01155 -3.13839 3.13222 -0.01584 0.02175 -3.12631 -3.12595 0.02770 -0.01543 3.13822 0.00022 -3.13979 3.13686 -0.00315 -0.01424 3.11974 3.13398 -0.01523 -0.00713 3.13241 -3.14043 -0.00089 0.00152 -3.12773 3.13106 0.00181 0.00432 -3.13607 -3.13885 0.00394 0.00027 3.13440 -3.13368 0.00045 -0.00088 3.13951 -3.14042 -0.00003 0.00607 -3.12806 3.13528 0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.007471 0.001301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.230335e-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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 13 14 14 15 47 5 6 9 10 7 11 28 8 12 29 8 30 31 32 33 13 34 35 36 37 38 39 40 41 42 43 44 45 46 15 16 17 18 20 19 21 22 48 23 49 24 50 25 51 26 52 27 53 26 54 27 55 56 57 1.4747 1.4114 1.2464 1.4824 0.9918 1.5759 1.5793 1.5296 1.5252 1.5482 1.531 1.1053 1.553 1.5374 1.1036 1.562 1.1037 1.1021 1.1014 1.1028 1.5354 1.1023 1.1006 1.0997 1.0998 1.0985 1.1044 1.1036 1.1031 1.104 1.1022 1.1041 1.1044 1.1065 1.5471 1.5348 1.5502 1.4179 1.4198 1.4135 1.4189 1.4127 1.0947 1.4141 1.0939 1.4099 1.0952 1.4118 1.0965 1.4127 1.0951 1.414 1.0957 1.4148 1.0951 1.4154 1.0954 1.0952 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 5 5 5 6 6 9 4 4 4 7 7 11 4 4 4 8 8 12 5 5 5 8 8 30 6 6 6 7 7 32 4 4 4 13 13 34 4 4 4 36 36 37 5 5 5 39 39 40 6 6 6 42 42 43 1 1 1 9 9 45 1 1 2 3 3 3 14 14 16 15 15 18 15 15 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 14 47 6 9 10 9 10 10 7 11 28 11 28 28 8 12 29 12 29 29 8 30 31 30 31 31 7 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 9 45 46 45 46 46 2 15 15 14 16 17 16 17 17 18 20 20 19 21 21 22 48 48 23 49 49 24 50 50 25 51 51 26 52 52 27 53 53 26 54 54 27 55 55 24 56 56 25 57 57 114.2843 107.107 102.3319 110.4538 110.8724 114.3793 108.8712 109.7383 103.657 114.6304 103.232 115.2073 110.1419 109.2266 102.6373 113.4017 106.0298 112.7659 112.1175 109.5812 106.9364 110.7027 109.4221 111.3108 111.8089 106.691 106.5701 109.642 111.2088 111.8135 110.8679 106.7922 113.9192 107.4023 108.0588 109.9336 109.2653 108.0868 109.4156 109.1527 109.7082 109.5548 109.6963 109.2984 107.7712 113.2605 112.6268 106.6603 106.8723 109.2648 112.8565 113.7676 107.2276 108.9995 106.8915 106.6702 102.2861 109.5437 109.6677 113.4923 113.3661 108.3004 121.3006 111.1495 127.3076 106.144 109.1083 110.734 112.1113 104.0641 114.3173 120.506 120.0956 119.0285 120.2007 120.0459 119.7292 120.4093 119.974 119.6161 120.0369 118.7612 121.2008 120.5099 120.0994 119.3889 120.0867 119.9764 119.9333 120.2358 119.6834 120.0807 120.2849 119.7243 119.9894 120.1693 119.84 119.9906 120.1885 119.7395 120.0682 119.6443 120.1938 120.1618 119.6637 120.2064 120.1286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 14 14 14 13 13 47 47 47 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 4 11 11 11 28 28 28 4 4 4 7 7 7 28 28 28 4 4 4 12 12 12 29 29 29 4 4 4 8 8 8 29 29 29 5 5 5 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 1 1 1 2 2 2 3 3 14 14 17 17 3 3 14 14 16 16 15 15 20 20 15 15 18 18 15 15 21 21 15 15 19 19 16 16 48 48 17 17 49 49 16 16 50 50 17 17 51 51 18 18 52 52 19 19 53 53 20 20 54 54 21 21 55 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 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 23 23 23 23 24 24 24 24 25 25 25 13 13 13 14 14 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 9 45 46 2 15 14 16 17 7 11 28 7 11 28 7 11 28 8 12 29 8 12 29 8 12 29 13 34 35 13 34 35 13 34 35 36 37 38 36 37 38 36 37 38 8 30 31 8 30 31 8 30 31 39 40 41 39 40 41 39 40 41 7 32 33 7 32 33 7 32 33 42 43 44 42 43 44 42 43 44 6 32 33 6 32 33 6 32 33 1 45 46 1 45 46 1 45 46 3 16 17 3 16 17 18 20 18 20 18 20 19 21 19 21 19 21 22 48 22 48 24 50 24 50 23 49 23 49 25 51 25 51 26 52 26 52 27 53 27 53 26 54 26 54 27 55 27 55 24 56 24 56 25 57 25 57 22 56 22 56 23 57 23 174.639 -64.6826 54.0493 1.4459 -173.2921 -144.6764 -23.6794 102.9849 -39.1304 -165.5401 75.7777 -161.3043 72.2859 -46.3963 76.8265 -49.5832 -168.2654 41.2331 -80.7151 159.0004 160.6919 38.7437 -81.5408 -76.1635 161.8884 41.6039 178.9134 -59.0901 57.2949 64.1241 -173.8794 -57.4944 -58.5512 63.4453 179.8303 71.8462 -168.2794 -48.5414 -176.3211 -56.4468 63.2912 -50.4405 69.4339 -170.8282 22.0907 -99.3229 143.3665 148.1346 26.721 -90.5896 -87.7872 150.7992 33.4885 -176.557 -58.8163 65.8111 63.2514 -179.0079 -54.3805 -61.3064 56.4343 -178.9384 -27.8946 -149.0818 93.0436 94.4845 -26.7027 -144.5773 -141.26 97.5528 -20.3218 62.068 -62.7987 179.5091 -54.0453 -178.912 63.3957 -179.6832 55.4501 -62.2421 3.7271 123.5186 -117.4289 124.7555 -115.453 3.5995 -116.025 3.7664 122.8189 -169.3265 72.7711 -51.3366 70.0842 -47.8183 -171.9259 -48.3786 -166.2811 69.6113 -36.988 -156.0302 79.9143 148.6659 29.6237 -94.4318 98.0646 -74.8856 -144.6527 42.397 -26.5256 160.5241 2.4456 -179.3474 -111.2156 66.9914 126.1674 -55.6257 -173.4863 6.7895 -0.4616 179.8142 173.7109 -6.7729 0.6569 -179.8269 179.4522 -0.9209 1.2396 -179.1336 -179.0925 1.6044 -0.877 179.8198 0.0142 -179.8948 179.7394 -0.1697 -0.8151 178.7513 179.5673 -0.8663 -0.4046 179.476 -179.9242 -0.0436 0.0853 -179.2031 179.3887 0.1003 0.2452 -179.6874 -179.8462 0.2213 0.0206 179.5935 -179.5447 0.0282 -0.0507 179.8818 -179.9311 0.0014 0.3435 -179.2298 179.6295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.25099999999975 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0.78688 0.13132 -0.27478 0.46148 -0.45169 0.11870 -0.27746 0.17796 -0.03060 0.63559 -0.60754 0.15864 0.56723 0.08950 0.07802 -0.40022 -0.67629 0.04265 0.35921 0.21963 0.04416 -0.50224 0.26166 -0.05249 0.33393 -0.10175 1.52367 0.11208 0.01648 -2.72715 -0.14039 -1.30443 1.41039 0.07536 1.12530 -0.31464 0.15514 -0.20667 -0.17946 -0.23636 0.36712 -0.06969 -0.14798 -0.43089 0.10031 0.20179 -0.11019 0.14273 0.37444 0.20541 0.36511 -0.11900 0.21884 -0.07825 -0.32714 -0.14518 -0.21252 -0.80057 0.27201 0.13604 -0.18315 0.26165 -0.13143 0.23796 -0.02922 -0.02733 0.02190 0.01706 0.27944 0.59341 0.11454 0.06393 -0.10159 0.20614 0.17883 0.10087 -0.09283 -0.89732 0.46563 -1.32770 -0.90574 0.84036 -0.84672 -0.81961 0.09417 -1.33506 0.27350 0.00199 0.17639 -1.55746 -0.99584 -0.83839 -0.43843 0.46414 2.25795 1.42151 -1.21043 -0.29719 -0.62074 -0.34484 0.33564 0.11203 -1.40077 -1.40067 0.37478 -0.01025 -0.06546 -0.06728 -0.07333 0.01602 0.08097 -0.00249 0.01107 0.00026 -0.00274 0.01775 -0.08745 -0.04409 -0.05364 -0.02528 0.03112 0.04839 -0.04089 -0.00004 0.00635 0.01524 -0.06807 0.00016 -0.07540 -0.03750 0.00677 -0.00174 -0.00548 0.00388 -0.00613 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 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 17.3088 0.4360 0.0309 17.3143 -38.5946 -145.7992 -139.8912 -7.7956 -2.8855 0.8583 69.5004 -37.7042 -31.7962 -7.7956 -2.8855 0.8583 334.2541 61.1186 -7.6483 -7.9926 -68.6137 38.8476 -5.5306 -6.1793 -0.3862 -14.6217 -9630.5036 -2653.4409 -1311.9189 278.1088 -76.6275 -166.1605 -41.6541 -29.1064 13.8225 -2292.4221 -2023.2316 -657.0966 88.3639 -12.1817 -9.6632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:11,12,10,26,27,22,24,23,25,18,20,19,21,7,8,9,13,5,6,16,17,14,15,4,2,3,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,24.4,25.1/rA:57OO1ON4CCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s5;s6;s1s9;s1s2;s3s14;s15;s15;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3338122 0.0919718 0.0804960 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= 313 313 314 315 315 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 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= 24753 NPrTT= 124908 LenC2= 20276 LenP2D= 61082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 8.71D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 314 314 314 314 314 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1172.51323568354 -1172.54514575545 -0.031910071902 -1172.86924625783 -0.324100502379 -1171.52179051167 1.347455746157 -1172.90568289899 -1.383892387325 -1173.04440284994 -0.138719950949 -1173.04557217154 -0.001169321602 -1173.04600664619 -0.000434474649 -1173.04608730014 -0.000080653949 -1173.04609369157 -0.000006391427 -1173.04607850461 0.000015186963 -1173.04608903913 -0.000010534524 -1173.04608744150 0.000001597627 -1173.04608924045 -0.000001798945 -1173.04608928227 -0.000000041825 -1173.04608928322 -0.000000000951 -1173.04608928333 -0.000000000110 -1173.04608928348 -0.000000000142 -1173.04608928 18 1.168842019870e+03 -7.785168415074e+03 2.905219316915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 983040000 MDV= 982816547 LenX= 982816547 LenY= 982707206 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. 6.80980032e+00 1.71546044e-01 1.21432453e-02 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 7 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 1 1 -0.003558709 0.024855796 0.001060893 0.010025312 -0.028537503 -0.011638638 0.015674428 -0.006118974 0.021259605 -0.009832708 -0.006816121 0.006884990 0.012617777 0.009597616 0.005060272 -0.004950522 -0.004546451 -0.016527009 0.010833655 0.003957265 -0.001252560 0.006461691 -0.015648363 0.001092102 -0.001459135 0.004673908 -0.002448676 0.009768200 0.003737181 -0.005534952 -0.004715083 0.000781715 0.003471483 -0.002040382 0.003474333 -0.001682156 0.009967317 -0.014825375 0.014640585 -0.024523697 0.012695107 -0.009380370 -0.004423963 0.006790253 0.010640635 0.041681875 0.017683055 0.012622413 0.002467627 -0.042681517 0.012157354 -0.008067452 -0.007196256 -0.024104639 -0.010002824 0.019700336 0.006166779 -0.020888514 -0.010022971 0.012876161 0.009905646 0.011708695 -0.020228072 -0.000211516 -0.001144124 -0.012878246 -0.005870330 0.009653862 0.005734107 -0.011014736 -0.004427763 0.004887719 0.006676842 0.002093224 -0.011731125 -0.011815954 -0.006360985 -0.003275120 0.001411482 0.013032762 -0.005229172 -0.006710774 0.001209166 -0.002163992 -0.003453995 -0.001915471 0.004019800 0.003591375 0.002505635 0.004083232 0.001783494 0.004395272 -0.001114059 -0.004014751 -0.001241766 -0.003701269 0.001914881 -0.005037426 -0.000497148 0.001449794 0.001534330 0.004229833 -0.001231022 0.000262060 -0.004596281 -0.000468239 0.000819275 0.003268366 -0.002771006 -0.001452973 0.000004848 0.004395833 -0.000869720 0.000487809 0.002447443 0.002880081 -0.002846769 -0.003662526 0.005641818 0.003879438 0.003472730 -0.003430310 0.003257359 0.002913049 0.005471977 -0.003067584 -0.006741268 -0.000074514 0.001647157 0.002530083 -0.004013459 -0.001760736 0.004922749 -0.005719850 0.005310798 -0.001868418 -0.004596467 -0.007730967 -0.014176029 0.007004490 0.006503332 0.005701368 0.004187169 -0.002236291 -0.001875162 -0.003360461 0.006531834 0.005908042 0.000829255 0.005660928 0.002256848 -0.007708015 -0.001929104 -0.001083010 -0.000918015 -0.006169831 -0.002675893 0.004790216 0.002889151 -0.004329146 -0.002109172 0.003891053 0.002627590 0.001853960 -0.006128499 -0.005193637 -0.002994521 -0.002126060 0.000223271 0.005948729 -0.002240712 0.042681517 0.009278642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1173.08497031407 -1173.08498730383 -0.000016989757 -1173.08498695849 0.000000345333 -1173.08498746945 -0.000000510954 -1173.08498748809 -0.000000018641 -1173.08498750687 -0.000000018778 -1173.08498750748 -0.000000000608 -1173.08498750746 0.000000000012 -1173.08498751 8 1.167099378004e+03 -7.691032875730e+03 2.859635082208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 983040000 MDV= 982816547 LenX= 982816547 LenY= 982707206 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 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 -18.915077 -18.865852 -18.849738 -14.263169 -10.129155 -10.105058 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22.659197 22.703935 22.706310 31.325967 41.416888 41.476334 41.490567 29.114921 29.116096 29.117059 22.049642 15.955349 15.959176 15.958808 15.956199 15.957824 15.955576 15.957579 15.957273 15.956569 15.955623 15.955514 15.953652 15.954411 15.954116 15.955646 15.955673 15.956276 15.954181 15.954569 15.954157 15.955474 15.955804 15.955629 2.459684 1.736328 2.793661 2.486882 1.430219 1.411897 1.555046 1.497528 1.546535 1.510907 1.594045 1.456862 1.613688 1.613430 1.627118 1.518811 1.523422 1.606667 1.397586 1.417799 1.514086 1.408885 1.440086 1.429719 1.174373 1.504465 1.509262 1.001619 1.328188 1.190112 1.536188 1.135503 1.369647 1.189416 1.112104 1.251954 1.277773 1.361970 1.474352 1.249742 1.466998 1.665369 1.163677 1.279792 1.416839 1.430631 1.400660 1.373405 1.316880 1.332834 1.382474 1.208517 1.281588 1.232788 1.273937 1.504953 1.200961 2.148321 1.452012 1.111825 1.297968 1.458458 1.454758 1.451235 1.968921 2.081085 2.224493 2.172050 1.196385 1.315682 1.244207 1.399634 2.189339 1.753301 1.408655 1.724168 1.597591 1.439738 1.904681 1.661491 1.291707 1.898984 1.249544 1.270453 1.271049 1.215007 1.290852 1.196648 1.556498 1.198653 1.287580 1.282646 1.232773 1.777861 1.239508 1.262040 1.593438 1.491268 1.218708 1.255855 1.284200 1.598066 1.387269 1.674417 1.356189 1.568606 1.228474 1.634862 1.177436 1.411221 1.345479 1.409620 1.505493 1.378647 1.422233 1.426763 1.622075 1.424035 1.420837 1.447016 1.507646 1.733607 1.540318 1.678785 1.455864 1.546277 1.435071 1.363856 1.095354 1.432120 1.596221 1.557592 1.539959 1.384666 1.467265 1.255415 1.552973 1.495043 1.576333 1.622842 1.535621 1.500179 1.867120 1.742984 1.424433 1.679692 1.657468 1.535182 1.770719 1.878273 1.788326 1.514488 1.742143 1.570387 1.854437 1.710915 1.922330 1.958966 1.900554 2.045681 1.783595 1.571258 1.670533 1.680976 1.710878 1.600821 1.851385 1.930340 1.924411 1.653997 1.941526 2.053967 1.947575 1.912666 1.888019 2.075172 2.156359 2.251136 1.800305 1.818621 1.811130 1.912845 2.165211 2.044387 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57.399062 57.397400 57.398739 57.395650 57.383353 57.380405 80.068954 105.848389 105.838157 105.842225 1.167099378004D+03 PT23218.400S 2017-09-20T23:57:54.000+02:00 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 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 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|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 1.13231 0.85929 0.94756 0.89156 0.97395 1.21916 1.26241 0.11945 0.38223 0.41879 1.13251 0.85913 0.97832 0.84595 1.30882 1.06048 1.02087 0.42394 0.21731 0.33289 1.13227 0.85945 0.93950 0.92543 1.16690 1.30606 0.99599 0.36424 0.48129 0.27038 1.15951 0.83073 0.83075 0.79657 0.99676 0.99357 0.99077 0.18995 0.16531 0.15921 1.17441 0.81396 0.73945 0.54060 0.81116 0.84656 0.92107 0.05291 0.04897 0.08085 1.17442 0.81396 0.73912 0.55925 0.92825 0.86489 0.77795 0.05064 0.11252 0.02405 1.17420 0.81421 0.72270 0.61665 0.90236 0.87414 0.92467 0.12067 0.10696 0.23763 1.17420 0.81419 0.72137 0.64322 0.84328 0.90783 0.94975 0.05896 0.16055 0.24668 1.17431 0.81405 0.73702 0.65263 0.74996 0.90295 0.98831 0.01861 0.09612 0.26939 1.17427 0.81418 0.73761 0.72538 0.97871 0.90644 0.79760 0.21743 0.16645 0.09656 1.17415 0.81430 0.72316 0.72217 0.93552 0.92721 0.88646 0.21983 0.18683 0.14297 1.17416 0.81426 0.72305 0.72079 0.92679 0.93356 0.88532 0.19115 0.21054 0.16165 1.17421 0.81412 0.73841 0.63704 0.75021 0.90306 1.00603 -0.01810 0.10385 0.19640 1.17457 0.81370 0.80783 0.23494 0.86985 0.84908 0.74091 0.05303 0.09480 0.15559 1.17437 0.81353 0.73171 0.70466 0.89755 0.92090 0.73602 0.12808 0.03537 0.02237 1.17430 0.81378 0.75268 0.35822 0.86768 0.82228 0.94325 -0.07987 0.09377 -0.21997 1.17431 0.81378 0.75620 0.34983 0.83357 0.89078 0.90546 0.03634 -0.15878 -0.16031 1.17430 0.81395 0.75281 0.52333 0.90673 0.81245 0.93563 0.13662 0.19028 0.10290 1.17430 0.81399 0.74983 0.53077 0.82180 0.92667 0.90589 0.21437 0.06651 0.20545 1.17430 0.81401 0.74897 0.53216 0.89635 0.80641 0.95177 0.09459 0.20163 0.20319 1.17429 0.81397 0.74977 0.52697 0.82724 0.93595 0.89742 0.23870 0.11636 0.13933 1.17438 0.81407 0.75600 0.52386 0.88435 0.78979 0.95080 0.03500 0.18032 0.14932 1.17438 0.81408 0.75698 0.52402 0.80020 0.93560 0.88680 0.19381 0.09611 0.06508 1.17438 0.81408 0.75639 0.52033 0.89541 0.79283 0.93536 0.13014 0.19183 0.03074 1.17437 0.81408 0.75452 0.52515 0.80510 0.92257 0.89919 0.21589 -0.02032 0.17808 1.17439 0.81412 0.75722 0.52741 0.90365 0.79713 0.92305 0.14548 0.20963 -0.01442 1.17438 0.81412 0.75593 0.52801 0.79995 0.94399 0.88265 0.16427 0.12804 0.05521 0.51866 0.19030 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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 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 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|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 0.85920 0.95392 0.90710 0.95902 1.19940 1.25061 0.15573 0.38803 0.42513 1.13254 0.85910 0.97712 0.86904 1.30307 1.04592 1.02590 0.42591 0.23624 0.33148 1.13237 0.85936 0.94607 0.93009 1.12055 1.28318 1.02660 0.34925 0.48632 0.30858 1.15955 0.83072 0.83107 0.80541 0.98890 0.98174 0.99212 0.19356 0.15198 0.19222 1.17449 0.81394 0.73966 0.55874 0.80686 0.83675 0.90296 0.03476 0.11038 0.01677 1.17450 0.81395 0.74008 0.57337 0.90541 0.94670 0.68877 0.05470 0.12660 0.01171 1.17426 0.81422 0.72145 0.64120 0.88470 0.93371 0.85400 0.11527 0.23858 0.11099 1.17426 0.81421 0.72128 0.65890 0.83510 0.93519 0.90087 0.06016 0.25433 0.14772 1.17434 0.81405 0.73603 0.66273 0.73461 0.93826 0.95506 0.01495 0.16238 0.18871 1.17426 0.81420 0.73554 0.72632 0.97739 0.74840 0.95576 0.21319 0.06232 0.20380 1.17418 0.81432 0.72158 0.73405 0.93945 0.94512 0.84982 0.23288 0.21804 0.10999 1.17419 0.81430 0.72178 0.72991 0.93274 0.87820 0.91966 0.21103 0.13462 0.21967 1.17435 0.81416 0.74006 0.65032 0.73950 0.89564 0.96918 0.01693 0.11810 0.17546 1.17469 0.81375 0.80654 0.29013 0.84372 0.83392 0.74168 0.06782 0.07942 0.14737 1.17444 0.81354 0.73018 0.69466 0.88473 0.86190 0.77617 0.07493 0.07696 0.00076 1.17436 0.81393 0.74799 0.42267 0.87692 0.88661 0.83384 -0.12340 -0.12187 0.14892 1.17439 0.81380 0.74866 0.45001 0.79558 0.89558 0.89461 0.23570 -0.12740 -0.20026 1.17438 0.81399 0.75254 0.56408 0.91139 0.90192 0.80107 0.01461 0.22161 0.21694 1.17439 0.81403 0.75150 0.56046 0.75452 0.90126 0.95652 0.22842 0.05263 0.19916 1.17438 0.81399 0.75282 0.55328 0.93960 0.87550 0.79845 0.11589 0.10831 0.21304 1.17437 0.81399 0.75062 0.55687 0.76566 0.94237 0.90999 0.22876 0.20227 0.02289 1.17441 0.81412 0.75532 0.53963 0.93127 0.87825 0.79637 0.11474 0.04224 0.19268 1.17442 0.81414 0.75480 0.53447 0.75764 0.93351 0.91179 0.24473 0.15329 -0.05225 1.17441 0.81412 0.75516 0.53936 0.90780 0.89763 0.80100 -0.03216 0.17654 0.20458 1.17441 0.81413 0.75512 0.53649 0.75672 0.90765 0.94025 0.23395 -0.02924 0.14898 1.17444 0.81413 0.75783 0.54692 0.93513 0.87734 0.78479 0.10879 0.06912 0.16436 1.17443 0.81415 0.75626 0.54634 0.75229 0.91791 0.92883 0.23040 0.05729 0.06360 0.51642 0.20462 0.51616 0.19860 0.51291 0.22309 0.51038 0.22446 0.51053 0.22582 0.51415 0.21355 0.50999 0.21366 0.50940 0.19806 0.50866 0.21347 0.50950 0.21722 0.51008 0.21269 0.50291 0.22900 0.50868 0.24961 0.50933 0.24869 0.50865 0.25534 0.50963 0.23012 0.50386 0.22981 0.51213 0.23216 0.51092 0.24209 0.47999 0.15026 0.51367 0.21794 0.51051 0.20582 0.51618 0.24962 0.51281 0.21499 0.51449 0.24435 0.51501 0.24820 0.51476 0.24725 0.51466 0.24537 0.51419 0.24177 0.51454 0.24455 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 N 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 H H -0.230563 -0.206310 -0.442377 -0.127254 0.004688 -0.035793 -0.488382 -0.502027 -0.381103 -0.611181 -0.739424 -0.736096 -0.293702 0.200957 -0.088258 0.340020 0.319324 -0.372520 -0.392869 -0.345266 -0.367798 -0.239021 -0.226532 -0.238439 -0.238470 -0.232827 -0.241512 0.278953 0.285241 0.264005 0.265163 0.263650 0.272296 0.276352 0.292546 0.277874 0.273283 0.277224 0.268092 0.241710 0.241985 0.236012 0.260256 0.266335 0.255705 0.246987 0.369750 0.268389 0.283663 0.234201 0.272207 0.241162 0.236785 0.237992 0.239969 0.244040 0.240909 1.00000 6.61130024e+00 -2.80601749e-01 5.11104093e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 16.8042 -0.7132 1.2991 16.8695 -32.1919 -143.0558 -140.8030 -5.0442 5.9460 -9.9691 73.1583 -37.7056 -35.4528 -5.0442 5.9460 -9.9691 317.6150 17.2388 13.4853 -0.9961 -60.9666 67.6498 20.4938 12.6582 24.2733 15.9723 -9786.2466 -2137.7946 -1858.8973 77.7749 -115.7800 -135.2672 396.7584 -164.6539 460.3251 -2386.3650 -2365.7369 -648.3161 95.5822 -120.0602 -65.2781 0 -1173.0849875 9.431E-9 1.327E-5 54.3914371,-28.0331577,-26.3582795,-3.7502169,4.4207175,-7.4118007 C01 [X(C23H30N1O3)] 6.2006976 -0.2536468 0.6070513 @ -0.000007681 0.000010660 0.000025923 -0.000020962 -0.000008303 -0.000012117 0.000004801 0.000007917 0.000023120 -0.000009869 -0.000011697 -0.000013631 0.000015253 0.000012550 -0.000022327 0.000006749 -0.000005138 0.000009121 -0.000005650 -0.000000242 -0.000002797 -0.000007799 -0.000001017 -0.000001735 -0.000002938 0.000002787 -0.000014397 0.000003621 -0.000013012 0.000006711 -0.000006927 -0.000013038 0.000006336 -0.000005782 0.000006500 0.000005888 0.000025689 -0.000022717 -0.000017950 -0.000001261 0.000063443 0.000019620 -0.000007164 -0.000079224 -0.000002499 -0.000008944 -0.000015323 0.000001646 0.000025776 0.000042523 0.000030177 0.000014144 0.000006235 0.000008258 -0.000008311 -0.000034443 0.000000530 0.000014185 0.000030529 -0.000012543 -0.000016876 -0.000000300 -0.000047683 -0.000000308 0.000002258 -0.000001036 0.000000023 0.000007050 -0.000033008 -0.000000654 -0.000006120 0.000005289 -0.000011367 -0.000021142 0.000016162 0.000001786 0.000002670 0.000007500 0.000008983 0.000017772 0.000019193 -0.000010352 0.000003460 0.000003964 -0.000001278 0.000000407 -0.000002715 0.000003112 0.000001534 -0.000006435 -0.000004094 -0.000000305 -0.000003263 0.000003000 -0.000002695 -0.000000682 -0.000002875 -0.000003099 -0.000000151 -0.000001355 0.000002424 0.000001961 0.000008864 0.000001254 0.000001484 0.000002408 0.000003528 -0.000005523 -0.000002365 0.000002015 -0.000004672 0.000001861 0.000000380 -0.000001129 0.000010613 -0.000006302 -0.000006766 0.000004088 0.000003955 -0.000004808 -0.000000277 0.000000833 0.000004186 -0.000003989 -0.000001827 -0.000003199 -0.000002769 0.000000995 -0.000001039 -0.000000384 -0.000004530 -0.000002402 0.000006447 0.000001390 -0.000004416 -0.000006769 0.000004336 0.000001722 -0.000004581 0.000009443 -0.000005825 -0.000002379 -0.000001585 -0.000001608 0.000001206 0.000003491 0.000002131 0.000005047 -0.000005947 0.000004144 0.000004275 0.000002599 0.000006049 -0.000000215 0.000000977 0.000006455 0.000000275 -0.000001534 0.000006464 -0.000001109 0.000002212 0.000002648 -0.000000990 -0.000000937 0.000002550 0.000000894 0.000000889 0.000003482 -0.000004826 0.000001459 0.000003638 338.25099999999975 AuxInfo=1/0/N:11,12,10,26,27,22,24,23,25,18,20,19,21,7,8,9,13,5,6,16,17,14,15,4,2,3,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,24.4,25.1/rA:57OO1ON4CCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s5;s6;s1s9;s1s2;s3s14;s15;s15;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000176162 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H30NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.25099999999975 1 1 AuxInfo=1/0/N:11,12,10,26,27,22,24,23,25,18,20,19,21,7,8,9,13,5,6,16,17,14,15,4,2,3,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,24.4,25.1/rA:57OO1ON4CCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s5;s6;s1s9;s1s2;s3s14;s15;s15;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28358.inp" -scrdir="/scratch/" chk=000176162-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 000176162 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 14 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 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 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| 0.000381 0.000081 0.078785 0.022847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.238850e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2491.2134542714 330 768 330 99 99 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 C23H30NO3(1+) 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 0 338.25099999999975 AuxInfo=1/0/N:11,12,10,26,27,22,24,23,25,18,20,19,21,7,8,9,13,5,6,16,17,14,15,4,2,3,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3,22.3,24.4,25.1/rA:57OO1ON4CCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s5;s6;s1s9;s1s2;s3s14;s15;s15;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s3;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3338121 0.0919718 0.0804960 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= 24753 NPrTT= 124908 LenC2= 20276 LenP2D= 61082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 8.71D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 314 314 314 314 314 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1172.58667962602 -1172.56819848086 0.018481145161 -1172.90308102388 -0.334882543019 -1172.92522434785 -0.022143323969 -1173.07646989384 -0.151245545989 -1173.08352704279 -0.007057148956 -1173.08443915309 -0.000912110295 -1173.08488459370 -0.000445440610 -1173.08490066118 -0.000016067479 -1173.08483251513 0.000068146046 -1173.08483946415 -0.000006949022 -1173.08483672396 0.000002740191 -1173.08484029489 -0.000003570931 -1173.08484044785 -0.000000152961 -1173.08484045102 -0.000000003160 -1173.08484045127 -0.000000000254 -1173.08484045134 -0.000000000073 -1173.08484045141 -0.000000000064 -1173.08484045 18 1.167100232635e+03 -7.691033982973e+03 2.859635455615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349876 IEndB= 349876 NGot= 939524096 MDV= 939300091 LenX= 939300091 LenY= 939190750 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= 939523192 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= 680000000 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= 2.29D-14 1.00D-09 XBig12= 4.34D+02 7.03D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.17D+02 2.80D+00. 171 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 3.60D-01 5.61D-02. 171 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 1.32D-04 6.77D-04. 95 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 2.75D-08 1.49D-05. 6 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 3.84D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 2.24D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 788 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.770 13.270 271.254 18.346 5.653 202.265 422.523 12.346 495.307 50.586 28.451 405.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11564.700S 2017-09-21T00:46:32.000+02:00 -18.91509 -18.86586 -18.84972 -14.26317 -10.12915 -10.10505 -10.10414 -10.09274 -10.08981 -10.08953 -10.07368 -10.04603 -10.04586 -10.03419 -10.03267 -9.99813 -9.99664 -9.98342 -9.98288 -9.98272 -9.98244 -9.98166 -9.98075 -9.97989 -9.97801 -9.97767 -9.97695 -1.11915 -1.06827 -1.03995 -1.02150 -0.89331 -0.86510 -0.86203 -0.84974 -0.84334 -0.80920 -0.79587 -0.78539 -0.75304 -0.75100 -0.74742 -0.73825 -0.73481 -0.70591 -0.68222 -0.66295 -0.64254 -0.62761 -0.62543 -0.61827 -0.61098 -0.60867 -0.59147 -0.58379 -0.57855 -0.55794 -0.55148 -0.54733 -0.54120 -0.53876 -0.52279 -0.51779 -0.51247 -0.50716 -0.50378 -0.50199 -0.49274 -0.49097 -0.48718 -0.48353 -0.47783 -0.47390 -0.47020 -0.46710 -0.46222 -0.45925 -0.45440 -0.44920 -0.44730 -0.44519 -0.44322 -0.43771 -0.43006 -0.42113 -0.40989 -0.39867 -0.39200 -0.38479 -0.37935 -0.37112 -0.37030 -0.36187 -0.34304 -0.31100 -0.30556 -0.30148 -0.29731 -0.29554 -0.15628 -0.12520 -0.12058 -0.11796 -0.10825 -0.10597 -0.09201 -0.08352 -0.08009 -0.06847 -0.06157 -0.05586 -0.05287 -0.03696 -0.03500 -0.02900 -0.02304 -0.01155 -0.00751 -0.00514 -0.00032 0.00572 0.00808 0.00960 0.01642 0.02233 0.02581 0.02768 0.02873 0.03902 0.04713 0.04802 0.05259 0.05615 0.06036 0.06272 0.06790 0.06961 0.07233 0.07440 0.07893 0.08077 0.08719 0.08808 0.09474 0.09590 0.09649 0.10600 0.11014 0.11092 0.12530 0.12760 0.13441 0.13796 0.14518 0.14871 0.15281 0.15635 0.15952 0.16277 0.17005 0.17363 0.17916 0.18328 0.18753 0.19352 0.19647 0.20109 0.20147 0.20404 0.21191 0.21767 0.21844 0.22149 0.22585 0.23222 0.23562 0.24506 0.24915 0.25321 0.25755 0.26467 0.26790 0.27087 0.28238 0.28306 0.28510 0.28891 0.29124 0.29611 0.30013 0.30472 0.30666 0.31054 0.31458 0.32326 0.32663 0.33162 0.33557 0.33876 0.34136 0.34539 0.35547 0.35693 0.36333 0.36603 0.37557 0.38101 0.38977 0.39587 0.40363 0.40931 0.41327 0.42051 0.43082 0.44436 0.45121 0.45849 0.47228 0.48560 0.49558 0.51091 0.51859 0.53128 0.54068 0.54493 0.54946 0.55329 0.56747 0.57263 0.58430 0.58769 0.60915 0.61827 0.63795 0.64674 0.65030 0.66388 0.67457 0.69948 0.71525 0.73259 0.73833 0.74863 0.76816 0.77064 0.78611 0.79387 0.79676 0.81955 0.82417 0.83002 0.83623 0.84941 0.85305 0.86508 0.86771 0.87701 0.88030 0.89186 0.89542 0.90248 0.91034 0.91424 0.91879 0.92859 0.94450 0.94887 0.96023 0.96795 0.97631 0.97888 0.98846 1.00706 1.01623 1.02039 1.03407 1.04692 1.05541 1.06287 1.06591 1.08368 1.08530 1.10690 1.11608 1.13173 1.13863 1.15901 1.18495 1.18711 1.20573 1.20987 1.21643 1.27516 1.28949 1.30818 1.33895 1.38528 1.42962 1.43951 1.46688 1.62555 1.69854 1.72895 22.21027 22.29515 22.32276 22.37201 22.39038 22.41290 22.43584 22.46145 22.47619 22.48233 22.48765 22.48987 22.49758 22.50236 22.51023 22.54237 22.56969 22.58333 22.61011 22.61678 22.65921 22.70396 22.70631 31.32596 41.41688 41.47633 41.49058 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 N 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 H H -0.230688 -0.206432 -0.442575 -0.127018 0.004405 -0.035994 -0.488257 -0.501820 -0.381525 -0.611114 -0.739138 -0.735999 -0.293722 0.201098 -0.087486 0.339831 0.319526 -0.372430 -0.393064 -0.345314 -0.367867 -0.239080 -0.226560 -0.238455 -0.238524 -0.232865 -0.241538 0.278997 0.285334 0.263958 0.265138 0.263590 0.272234 0.276459 0.292633 0.277837 0.273273 0.277210 0.268045 0.241653 0.241908 0.235973 0.260252 0.266312 0.255742 0.247007 0.369723 0.268343 0.283651 0.234210 0.272195 0.241178 0.236804 0.238007 0.239980 0.244043 0.240915 1.00000 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 O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.230688 -0.206432 -0.072852 -0.127018 0.283402 0.249340 0.040839 0.034005 0.187567 0.217206 0.012468 0.026538 0.209027 0.201098 -0.087486 0.339831 0.319526 -0.104087 -0.109413 -0.111104 -0.095672 0.002098 0.010244 -0.000448 0.001456 0.011178 -0.000623 1.00000 6.21641618e+00 -4.84689975e-01 1.84269355e-02 2.85770483e+02 1.32700786e+01 2.71253791e+02 1.83457354e+01 5.65265082e+00 2.02264663e+02 -26.5866 -6.3052 -3.6726 -0.0004 0.0008 0.0011 4.0489 10.1992 20.9716 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 -23.2506 9.6700 20.9238 31.1304 40.2814 45.4458 66.7272 82.1583 87.2532 95.5275 119.8082 133.8578 145.7000 154.0380 169.6917 190.2557 219.0744 222.7444 237.5437 243.9832 264.3389 267.4170 289.8576 295.6167 307.9786 311.5627 331.7330 341.1194 368.9916 386.4603 393.5824 399.8385 406.6149 428.3915 444.9031 457.7690 491.8774 520.4016 563.8831 594.1559 613.4681 615.0516 618.5834 640.1863 662.5428 680.9574 695.8702 703.3116 713.6227 750.4588 771.6942 776.7988 784.8203 798.1864 813.5775 852.0865 858.0204 866.5091 869.8782 896.5173 904.6927 916.0702 929.9327 944.9887 949.3934 969.5980 980.0695 982.0518 988.2253 989.3473 990.6332 991.9774 994.4874 1005.8771 1007.6791 1019.1943 1026.8933 1030.5719 1042.5952 1067.0336 1081.8953 1083.3469 1088.8124 1089.3989 1100.7457 1123.2971 1135.3675 1159.7294 1162.0516 1166.7728 1174.8829 1179.3215 1180.4643 1187.9699 1195.8544 1198.2849 1229.6030 1231.6775 1241.4861 1259.9465 1281.9183 1309.6992 1311.3862 1314.4877 1316.6241 1322.7271 1325.2970 1341.4703 1347.0703 1362.4079 1378.0597 1381.4025 1395.9748 1408.4426 1416.2790 1432.2214 1433.3835 1438.3554 1460.5429 1470.4944 1471.3506 1474.1009 1475.3280 1479.4960 1482.7703 1485.8435 1488.0699 1494.1001 1498.8498 1503.7065 1588.1244 1591.3936 1604.8105 1610.2694 1637.8033 3000.2223 3002.0602 3002.6820 3024.1852 3032.7378 3035.4037 3036.6583 3052.6449 3053.3782 3065.6924 3083.8089 3091.8314 3094.2428 3101.9338 3105.1656 3109.4949 3126.1132 3128.0250 3134.5141 3134.9708 3140.2006 3145.2748 3147.7011 3150.8962 3155.7380 3159.7928 3162.1685 3172.3638 3173.4288 3556.5709 3.5078 4.3923 3.9257 4.9496 3.8030 5.0863 4.8186 4.5164 2.2732 3.7952 2.8998 3.8496 3.9347 1.3493 2.9854 3.6439 4.6086 1.0607 1.3046 4.0338 3.9212 1.5087 4.5519 2.0164 1.8753 4.8723 2.9462 4.0236 2.3262 3.2002 3.0502 2.8220 2.8903 3.2723 2.8757 5.6479 3.7724 2.9826 4.0851 3.4123 6.0508 6.3821 6.1990 3.5974 5.6387 3.3771 5.9328 1.7074 2.0789 3.0763 2.2521 1.9825 2.7087 1.3170 1.3793 1.2511 2.3369 3.3527 1.3071 3.0497 6.5098 1.8390 1.4818 1.4382 1.4951 5.0262 2.5847 1.4189 5.0108 4.4490 2.6486 6.1063 1.5094 1.3270 1.3178 1.4007 2.2118 2.1997 1.7179 1.8992 2.5204 1.8022 1.8262 1.7853 2.7594 1.7538 1.8063 2.2065 2.7738 1.8880 1.1213 1.0529 1.4249 1.2449 2.0688 1.2009 1.5207 1.4045 1.1712 1.3853 1.1554 1.4077 1.4607 1.3063 1.4359 1.3998 1.3344 1.3246 1.4539 1.3620 7.8668 9.1235 1.3808 1.2009 1.1981 1.1517 2.1856 2.2141 1.0664 1.0591 1.0580 1.0489 2.1722 1.0642 2.1886 1.0538 1.0544 1.0639 1.0743 1.0633 6.0000 6.2490 6.0140 5.9853 12.2006 1.0373 1.0389 1.0571 1.0654 1.0781 1.0386 1.0671 1.0843 1.0623 1.1034 1.1026 1.0977 1.0982 1.1027 1.1014 1.1015 1.1056 1.0863 1.0856 1.0882 1.0878 1.1043 1.0934 1.0923 1.1042 1.0964 1.0961 1.0991 1.1016 1.0666 0.0011 0.0002 0.0010 0.0028 0.0036 0.0062 0.0126 0.0180 0.0102 0.0204 0.0245 0.0406 0.0492 0.0189 0.0506 0.0777 0.1303 0.0310 0.0434 0.1415 0.1614 0.0636 0.2253 0.1038 0.1048 0.2787 0.1910 0.2759 0.1866 0.2816 0.2784 0.2658 0.2816 0.3538 0.3354 0.6973 0.5378 0.4759 0.7653 0.7097 1.3417 1.4225 1.3976 0.8687 1.4583 0.9226 1.6926 0.4976 0.6238 1.0208 0.7902 0.7048 0.9830 0.4944 0.5379 0.5352 1.0137 1.4832 0.5827 1.4442 3.1392 0.9093 0.7550 0.7567 0.7940 2.7840 1.4627 0.8063 2.8832 2.5657 1.5314 3.5402 0.8796 0.7911 0.7884 0.8573 1.3742 1.3765 1.1002 1.2740 1.7382 1.2462 1.2756 1.2484 1.9699 1.3038 1.3719 1.7485 2.2068 1.5143 0.9119 0.8628 1.1699 1.0351 1.7431 1.0160 1.3547 1.2554 1.0636 1.2956 1.1186 1.4227 1.4800 1.3299 1.4666 1.4429 1.3809 1.4044 1.5544 1.4895 8.8021 10.2577 1.5854 1.4036 1.4159 1.3919 2.6457 2.6988 1.3403 1.3493 1.3495 1.3429 2.7856 1.3725 2.8351 1.3707 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