Gaussian 09 GINC-KIMIK2100 CBGUSER 000030160 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.2301999999998 0 1 AuxInfo=1/0/N:23,24,21,22,18,15,16,19,13,14,10,9,20,17,7,8,5,11,4,12,6,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,18.3,20.3,23.1/rA:55OO1NCCCCCCCC3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s6;s1s2s6;s11;s11;s13;s14;s1;s15s16;s17;s3s19;s3;s3;s21;s22;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4190.inp" -scrdir="/scratch/" chk=000030160.chk nprocshared=8 mem=21GB #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 000030160 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 17 12 20 21 22 6 7 9 25 7 8 10 26 8 11 12 27 28 29 30 10 31 32 33 34 13 14 15 35 16 36 18 37 18 38 19 39 40 41 20 42 43 44 45 23 46 47 24 48 49 50 51 52 53 54 55 1.3634 1.4311 1.2236 1.4579 1.464 1.464 1.5667 1.5361 1.545 1.0937 1.5232 1.544 1.5358 1.0918 1.5619 1.4915 1.5042 1.0938 1.0956 1.0936 1.0971 1.5333 1.0974 1.0906 1.0946 1.0958 1.3949 1.395 1.3948 1.0858 1.3948 1.0857 1.395 1.086 1.3947 1.0861 1.5228 1.0952 1.0954 1.086 1.5252 1.0945 1.0978 1.0974 1.0956 1.5193 1.096 1.0957 1.5192 1.0976 1.0951 1.0955 1.0941 1.0959 1.097 1.0934 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 20 20 21 6 6 6 7 7 9 7 7 7 8 8 10 4 4 4 8 8 11 4 4 4 5 5 27 5 5 5 6 6 29 4 4 4 10 10 31 5 5 5 9 9 33 6 6 13 1 1 2 11 11 15 11 11 16 13 13 18 14 14 18 1 1 1 19 19 39 15 15 16 17 17 17 20 20 42 3 3 3 19 19 44 3 3 3 23 23 46 3 3 3 24 24 48 21 21 21 50 50 51 22 22 22 53 53 54 1 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 21 22 22 7 9 25 9 25 25 8 10 26 10 26 26 8 11 12 11 12 12 5 27 28 27 28 28 6 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 13 14 14 2 6 6 15 35 35 16 36 36 18 37 37 18 38 38 19 39 40 39 40 40 16 41 41 20 42 43 42 43 43 19 44 45 44 45 45 23 46 47 46 47 47 24 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 115.4444 110.6247 110.6278 110.2774 102.1965 111.3853 115.0162 100.3704 113.5146 112.9379 102.5603 101.8388 115.6257 108.6671 113.4908 113.4871 100.7078 113.8419 110.3491 112.6949 111.0587 108.1003 93.3996 114.3602 113.1035 113.1266 113.2013 109.0661 103.9424 108.477 108.9343 116.3534 111.3419 107.5526 103.2355 109.6979 116.2674 109.3459 111.5372 106.6584 102.7563 112.5841 111.0188 112.1145 110.1886 108.1458 120.0097 119.9968 119.9935 126.4183 109.5368 124.045 120.0 121.9942 117.9819 120.0064 122.495 117.4448 119.9998 120.0251 119.9731 119.9972 120.0325 119.9668 108.8587 107.2591 113.6125 109.4882 110.3089 107.2034 120.003 119.9919 120.0043 111.5278 108.087 108.8823 111.9241 108.8758 107.42 110.3079 112.5922 109.3894 109.6184 107.7912 106.9762 111.1857 109.1848 114.1226 105.8029 110.5751 105.4675 111.1801 109.3062 112.0868 109.1231 110.6882 104.1889 111.712 112.6372 109.5175 108.8857 107.206 106.6155 108.4394 113.3956 113.6255 105.8104 105.9148 109.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 12 21 21 21 22 22 22 20 20 20 22 22 22 20 20 20 21 21 21 7 7 7 9 9 9 25 25 25 6 6 6 9 9 9 25 25 25 6 6 6 7 7 7 25 25 25 8 8 8 10 10 10 26 26 26 7 7 7 10 10 10 26 26 26 7 7 7 8 8 8 26 26 26 4 4 4 11 11 11 12 12 12 4 4 8 8 12 12 4 4 8 8 11 11 4 4 4 31 31 31 32 32 32 6 6 14 14 6 6 13 13 11 11 35 35 11 11 36 36 13 13 37 37 14 14 38 38 1 1 1 39 39 39 40 40 40 17 17 17 42 42 42 43 43 43 3 3 3 46 46 46 47 47 47 3 3 3 48 48 48 49 49 49 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 12 12 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 2 6 19 39 40 19 44 45 19 44 45 23 46 47 23 46 47 24 48 49 24 48 49 8 11 12 8 11 12 8 11 12 5 27 28 5 27 28 5 27 28 10 31 32 10 31 32 10 31 32 4 27 28 4 27 28 4 27 28 6 29 30 6 29 30 6 29 30 9 33 34 9 33 34 9 33 34 5 29 30 5 29 30 5 29 30 13 14 13 14 13 14 1 2 1 2 1 2 5 33 34 5 33 34 5 33 34 15 35 15 35 16 36 16 36 18 37 18 37 18 38 18 38 16 41 16 41 15 41 15 41 20 42 43 20 42 43 20 42 43 3 44 45 3 44 45 3 44 45 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 0.0028 179.978 -119.9998 121.6226 3.3398 -79.9964 42.8063 161.6029 157.5007 -79.6965 39.1001 177.2937 60.928 -56.795 -59.9991 -176.3648 65.9121 62.7073 -57.8236 -172.813 -59.998 179.4711 64.4817 37.8093 158.6639 -79.5884 -68.5958 52.2588 174.0065 161.2668 -77.8786 43.8691 -57.4952 59.8149 -174.5224 57.2642 174.5743 -59.763 178.0422 -64.6477 61.015 70.3805 -173.1535 -52.0738 -37.2163 79.2498 -159.6706 -158.4064 -41.9404 79.1393 55.4397 -62.8986 172.3847 -57.0022 -175.3405 59.9428 179.4814 61.1431 -63.5736 -33.7605 -158.1765 85.0291 73.5249 -50.8911 -167.6855 -159.2088 76.3752 -40.4192 35.2696 156.0806 -82.5091 -72.5095 48.3014 169.7118 160.2221 -78.9669 42.4434 -2.5706 116.5995 -119.6967 -124.2376 -5.0676 118.6363 114.3038 -126.5261 -2.8222 32.9554 -147.016 146.8465 -33.1249 -90.0297 89.9989 174.9381 -5.0859 64.1352 -115.8889 -59.9769 119.9991 1.4744 -119.6582 119.8383 -115.2408 123.6265 3.1231 127.0368 5.9041 -114.5993 -179.9843 1.8258 -0.0129 -178.2028 179.9885 -2.7467 0.0171 177.2819 0.0047 -179.477 178.2663 -1.2154 -0.0131 179.3085 -177.4136 1.908 -0.0007 -179.6901 179.4813 -0.2081 0.0049 179.6942 -179.3172 0.3722 59.3651 -177.194 -60.7991 176.3307 -60.2284 56.1665 -65.9265 57.5144 173.9093 -179.1139 56.3597 -59.7389 59.6525 -64.8739 179.0274 -58.9458 176.5278 60.4292 -48.0886 74.836 -166.7055 70.3344 -166.7411 -48.2826 -175.944 -53.0194 65.4391 -175.0504 67.7444 -57.577 -54.4115 -171.6167 63.0619 59.6839 -57.5214 177.1572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 21321 NPrTT= 106627 LenC2= 18785 LenP2D= 58116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.97D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00171 0.00363 0.00406 0.00448 0.00511 0.00532 0.00781 0.00830 0.00890 0.00980 0.01029 0.01673 0.01745 0.02119 0.02151 0.02156 0.02158 0.02158 0.02161 0.02169 0.02183 0.02186 0.02224 0.02786 0.02830 0.02939 0.03327 0.03753 0.03993 0.04207 0.04209 0.04431 0.04689 0.04746 0.04781 0.04901 0.05073 0.05190 0.05230 0.05356 0.05420 0.05522 0.05531 0.05566 0.05587 0.05628 0.05661 0.05731 0.05752 0.05755 0.06087 0.06128 0.06211 0.06676 0.06739 0.07027 0.07321 0.07445 0.07881 0.08450 0.09017 0.09107 0.09353 0.09624 0.09934 0.10115 0.11193 0.11397 0.11955 0.12036 0.12873 0.12958 0.13276 0.13508 0.13746 0.15684 0.15923 0.15968 0.15998 0.16001 0.16003 0.16015 0.16021 0.16049 0.16071 0.16085 0.17088 0.18983 0.19984 0.21617 0.21791 0.22004 0.22035 0.22206 0.23356 0.23551 0.23691 0.24211 0.24740 0.25073 0.25272 0.25923 0.26578 0.27000 0.27416 0.28529 0.29048 0.29340 0.29938 0.30174 0.30721 0.31346 0.31360 0.33046 0.33803 0.33875 0.33947 0.33988 0.34013 0.34050 0.34089 0.34152 0.34157 0.34173 0.34176 0.34188 0.34198 0.34203 0.34278 0.34298 0.34320 0.34370 0.34390 0.34409 0.34429 0.34432 0.34532 0.34571 0.34774 0.35027 0.35270 0.35273 0.35301 0.35359 0.35412 0.36799 0.37401 0.40293 0.42001 0.42227 0.43664 0.46328 0.46458 0.46573 0.47553 0.51571 0.54296 0.93842 RFO step: Lambda=-3.12526817D-08. 1 2 0.00095353 0.00000084 0.00000059 0.00000001 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 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 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1.82556 1.89030 1.94681 1.95693 1.92403 2.08230 2.10026 2.10061 1.97216 1.87251 1.92274 1.92634 1.90089 1.86627 1.95835 1.96399 1.88375 1.90374 1.89096 1.85895 1.97967 1.87338 1.95545 1.88895 1.90952 1.85083 2.03359 1.87004 1.88899 1.89944 1.90711 1.85669 1.92230 1.95770 1.92249 1.88876 1.89539 1.87546 1.91827 1.95366 1.94096 1.87946 1.87949 1.88940 -0.05299 3.04112 -1.92811 2.26485 0.21302 -1.37402 0.78092 2.82700 2.58446 -1.54379 0.50229 2.90713 0.82149 -1.20351 -1.06402 3.13353 1.10853 1.18585 -0.94519 -2.94102 -1.12071 3.03143 1.03560 0.67459 2.86622 -1.39983 -1.18420 1.00743 3.02456 2.83900 -1.25256 0.76457 -1.00605 1.06003 -3.05367 0.96532 3.03140 -1.08230 -3.13731 -1.07124 1.09825 1.26076 -2.94920 -0.86477 -0.59251 1.48072 -2.71803 -2.78165 -0.70841 1.37602 0.96188 -1.10000 3.00327 -0.98992 -3.05180 1.05147 3.12134 1.05946 -1.12046 -0.56327 -2.65736 1.52844 1.29622 -0.79786 -2.89525 -2.75770 1.43140 -0.66599 0.64179 2.75143 -1.43430 -1.22409 0.88554 2.98300 2.83860 -1.33496 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0.00022 0.00025 0.00024 0.00016 0.00013 0.00019 0.00014 0.00010 0.00016 0.00017 0.00013 0.00019 -0.00015 -0.00012 0.00007 0.00003 0.00004 0.00006 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00009 -0.00001 -0.00001 -0.00020 0.00014 0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00004 0.00001 0.00005 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00015 -0.00001 0.00008 -0.00002 -0.00002 -0.00004 0.00003 0.00002 0.00004 -0.00004 0.00006 0.00007 -0.00004 -0.00010 0.00005 0.00003 -0.00021 -0.00001 0.00016 0.00010 -0.00008 -0.00002 0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00002 -0.00006 -0.00015 0.00016 0.00011 -0.00007 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00012 0.00011 0.00001 -0.00005 0.00009 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0.00002 0.00000 -0.00017 0.00006 -0.00004 -0.00021 0.00002 -0.00005 -0.00007 -0.00005 -0.00002 -0.00003 -0.00002 0.00011 0.00009 0.00011 0.00002 0.00005 0.00014 0.00017 0.00019 0.00028 0.00007 0.00010 0.00019 0.00055 0.00056 0.00056 0.00056 0.00072 0.00073 -0.00007 -0.00006 -0.00016 -0.00014 -0.00036 -0.00035 0.00004 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00005 -0.00002 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00005 0.00005 0.00009 0.00011 0.00016 0.00015 0.00017 0.00021 0.00011 0.00013 0.00017 -0.00027 -0.00022 -0.00027 -0.00031 -0.00025 -0.00030 -0.00038 -0.00033 -0.00038 0.00028 0.00037 0.00036 0.00032 0.00040 0.00039 0.00032 0.00041 0.00040 0.00046 0.00042 0.00047 0.00041 0.00038 0.00043 0.00042 0.00038 0.00043 2.63746 2.83187 2.36852 2.80437 2.80476 2.80832 2.97754 2.93905 2.94641 2.07873 2.93759 2.94476 2.94147 2.08384 2.99346 2.91930 2.92834 2.08753 2.08747 2.08613 2.08175 2.97464 2.08869 2.08414 2.08805 2.08919 2.68457 2.68074 2.66821 2.06928 2.67106 2.06867 2.67246 2.07113 2.67145 2.07113 2.89680 2.08418 2.08836 2.07089 2.92227 2.09531 2.08868 2.11480 2.08916 2.91103 2.09080 2.11730 2.93746 2.09100 2.09012 2.08741 2.08770 2.08943 2.09064 2.08946 2.08859 2.05945 1.96979 1.98154 2.00768 1.76219 1.91504 1.96967 1.77042 2.01767 2.00484 1.78013 1.77098 2.02946 1.89138 1.97676 1.99222 1.77582 2.00785 1.88989 2.01517 1.96588 1.81151 1.64650 1.98180 1.96707 1.98697 1.97467 1.89902 1.81265 1.93382 1.95057 1.94835 1.93909 1.88026 1.80802 1.91407 1.96332 1.94084 1.96399 1.87418 1.79076 1.95206 1.93592 1.96450 1.94266 1.87859 2.09680 2.12085 2.06386 2.15129 1.94997 2.18086 2.11122 2.08741 2.08454 2.11030 2.09102 2.08177 2.09880 2.08881 2.09558 2.09954 2.08818 2.09545 1.91484 1.82560 1.89030 1.94680 1.95689 1.92403 2.08229 2.10026 2.10062 1.97212 1.87255 1.92267 1.92636 1.90090 1.86632 1.95839 1.96395 1.88373 1.90369 1.89097 1.85901 1.97978 1.87335 1.95537 1.88894 1.90951 1.85084 2.03366 1.86996 1.88896 1.89945 1.90713 1.85668 1.92236 1.95771 1.92240 1.88879 1.89534 1.87549 1.91827 1.95368 1.94098 1.87948 1.87949 1.88934 -0.05303 3.04110 -1.92777 2.26516 0.21332 -1.37392 0.78096 2.82708 2.58460 -1.54371 0.50241 2.90909 0.82341 -1.20154 -1.06215 3.13536 1.11041 1.18599 -0.94506 -2.94082 -1.12042 3.03171 1.03595 0.67459 2.86632 -1.39996 -1.18421 1.00751 3.02442 2.83899 -1.25247 0.76444 -1.00606 1.06006 -3.05367 0.96529 3.03140 -1.08233 -3.13727 -1.07115 1.09830 1.26072 -2.94926 -0.86482 -0.59253 1.48068 -2.71806 -2.78174 -0.70853 1.37591 0.96190 -1.09999 3.00324 -0.98987 -3.05176 1.05147 3.12125 1.05935 -1.12060 -0.56331 -2.65756 1.52846 1.29622 -0.79803 -2.89519 -2.75774 1.43119 -0.66597 0.64175 2.75136 -1.43435 -1.22411 0.88550 2.98298 2.83870 -1.33487 0.76261 -0.06729 2.01707 -2.16685 -2.25416 -0.16980 1.92946 1.95229 -2.24653 -0.14727 0.61054 -2.59451 2.67213 -0.53292 -1.45091 1.62723 2.63596 -0.55407 0.68607 -2.50395 -1.50588 1.58729 -0.02887 -2.12991 2.04249 -2.08352 2.09862 -0.01216 2.09621 -0.00483 -2.11561 3.10654 -0.02992 0.02635 -3.11011 -3.10692 0.01935 -0.02762 3.09865 -0.00779 3.13512 3.12867 -0.01160 0.01038 -3.13663 -3.11597 0.02021 -0.01006 3.13813 3.13021 -0.00479 0.00879 -3.13940 -3.12737 0.00763 1.18658 -2.96940 -0.94388 -3.08208 -0.95487 1.07065 -0.91454 1.21266 -3.04500 3.13630 0.94801 -1.06894 1.03963 -1.14866 3.11758 -1.00426 3.09064 1.07369 -0.92635 1.17856 -3.01653 1.15040 -3.02788 -0.93978 -3.12351 -1.01861 1.06949 -3.11789 1.07759 -1.03826 -1.00236 -3.09008 1.07726 1.01832 -1.06939 3.09794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000007 0.008352 0.000954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.195371e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 17 12 20 21 22 6 7 9 25 7 8 10 26 8 11 12 27 28 29 30 10 31 32 33 34 13 14 15 35 16 36 18 37 18 38 19 39 40 41 20 42 43 44 45 23 46 47 24 48 49 50 51 52 53 54 55 1.3958 1.4986 1.2533 1.484 1.4842 1.4861 1.5756 1.5553 1.5592 1.1 1.5545 1.5583 1.5566 1.1027 1.5842 1.5448 1.5496 1.1047 1.1046 1.1039 1.1016 1.5741 1.1053 1.1029 1.1049 1.1056 1.4206 1.4186 1.412 1.095 1.4135 1.0947 1.4142 1.096 1.4137 1.096 1.5329 1.1029 1.1051 1.0959 1.5464 1.1088 1.1053 1.1191 1.1055 1.5405 1.1064 1.1204 1.5545 1.1065 1.106 1.1046 1.1048 1.1057 1.1063 1.1057 1.1052 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 20 20 21 6 6 6 7 7 9 7 7 7 8 8 10 4 4 4 8 8 11 4 4 4 5 5 27 5 5 5 6 6 29 4 4 4 10 10 31 5 5 5 9 9 33 6 6 13 1 1 2 11 11 15 11 11 16 13 13 18 14 14 18 1 1 1 19 19 39 15 15 16 17 17 17 20 20 42 3 3 3 19 19 44 3 3 3 23 23 46 3 3 3 24 24 48 21 21 21 50 50 51 22 22 22 53 53 54 1 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 21 22 22 7 9 25 9 25 25 8 10 26 10 26 26 8 11 12 11 12 12 5 27 28 27 28 28 6 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 13 14 14 2 6 6 15 35 35 16 36 36 18 37 37 18 38 38 19 39 40 39 40 40 16 41 41 20 42 43 42 43 43 19 44 45 44 45 45 23 46 47 46 47 47 24 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 117.9965 112.8693 113.5348 115.027 100.9672 109.7248 112.8564 101.4359 115.6026 114.8666 101.9962 101.4663 116.2751 108.3703 113.2657 114.143 101.7452 115.0529 108.2828 115.4517 112.6309 103.7963 94.3384 113.5484 112.7065 113.8428 113.14 108.806 103.8563 110.8029 111.7684 111.6234 111.0952 107.7349 103.592 109.6677 112.4899 111.203 112.5276 107.3826 102.6035 111.8449 110.9194 112.5582 111.3062 107.6347 120.1445 121.5092 118.2497 123.2626 111.7199 124.9563 120.9639 119.6019 119.4336 120.9123 119.8035 119.2784 120.2523 119.6805 120.0672 120.2943 119.6451 120.0598 109.7118 104.5971 108.3065 111.5439 112.1237 110.2391 119.3068 120.336 120.3561 112.9964 107.287 110.1649 110.3712 108.9127 106.9296 112.205 112.5282 107.9311 109.076 108.3442 106.5101 113.4265 107.3368 112.0392 108.2287 109.4075 106.045 116.5159 107.1455 108.2309 108.8297 109.2692 106.3807 110.1395 112.1682 110.1506 108.2183 108.598 107.4557 109.9085 111.9365 111.2088 107.6851 107.687 108.2545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 12 12 12 21 21 21 22 22 22 20 20 20 22 22 22 20 20 20 21 21 21 7 7 7 9 9 9 25 25 25 6 6 6 9 9 9 25 25 25 6 6 6 7 7 7 25 25 25 8 8 8 10 10 10 26 26 26 7 7 7 10 10 10 26 26 26 7 7 7 8 8 8 26 26 26 4 4 4 11 11 11 12 12 12 4 4 8 8 12 12 4 4 8 8 11 11 4 4 4 31 31 31 32 32 32 6 6 14 14 6 6 13 13 11 11 35 35 11 11 36 36 13 13 37 37 14 14 38 38 1 1 1 39 39 39 40 40 40 17 17 17 42 42 42 43 43 43 3 3 3 46 46 46 47 47 47 3 3 3 48 48 48 49 49 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 12 12 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 2 6 19 39 40 19 44 45 19 44 45 23 46 47 23 46 47 24 48 49 24 48 49 8 11 12 8 11 12 8 11 12 5 27 28 5 27 28 5 27 28 10 31 32 10 31 32 10 31 32 4 27 28 4 27 28 4 27 28 6 29 30 6 29 30 6 29 30 9 33 34 9 33 34 9 33 34 5 29 30 5 29 30 5 29 30 13 14 13 14 13 14 1 2 1 2 1 2 5 33 34 5 33 34 5 33 34 15 35 15 35 16 36 16 36 18 37 18 37 18 38 18 38 16 41 16 41 15 41 15 41 20 42 43 20 42 43 20 42 43 3 44 45 3 44 45 3 44 45 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 -3.0358 174.2436 -110.4723 129.7663 12.2053 -78.7254 44.7432 161.975 148.0787 -88.4527 28.7791 166.5663 47.0681 -68.9558 -60.964 179.5378 63.514 67.9445 -54.1554 -168.508 -64.2119 173.6881 59.3356 38.6513 164.2222 -80.2046 -67.8495 57.7214 173.2946 162.6626 -71.7665 43.8068 -57.6423 60.7353 -174.9626 55.3089 173.6864 -62.0114 -179.7548 -61.3773 62.9249 72.236 -168.9765 -49.5474 -33.9483 84.8392 -155.7317 -159.3766 -40.5892 78.8399 55.1119 -63.0252 172.0746 -56.7182 -174.8553 60.2445 178.8396 60.7025 -64.1977 -32.2731 -152.2554 87.573 74.2681 -45.7141 -165.8858 -158.0044 82.0133 -38.1583 36.7721 157.645 -82.1793 -70.1354 50.7376 170.9133 162.6396 -76.4874 43.6882 -3.8569 115.5671 -124.1594 -129.1636 -9.7396 110.534 111.8535 -128.7225 -8.4489 34.9496 -148.6863 153.0697 -30.5662 -83.1727 93.1914 151.0333 -31.7423 39.3177 -143.458 -86.2596 90.9648 -1.6567 -122.0381 117.0231 -119.3798 120.2389 -0.6999 120.1015 -0.2798 -121.2187 177.9887 -1.7141 1.5075 -178.1953 -178.012 1.1096 -1.5813 177.5403 -0.4446 179.6311 179.2586 -0.6657 0.5949 -179.713 -178.5313 1.1608 -0.5766 179.8014 179.3474 -0.2746 0.5029 -179.8752 -179.1879 0.434 67.9807 -170.1406 -54.0894 -176.5985 -54.7198 61.3315 -52.4055 69.4732 -174.4756 179.7122 54.3297 -61.2305 59.5839 -65.7987 178.6412 -57.518 177.0994 61.5393 -53.092 67.5052 -172.8552 65.8952 -173.5076 -53.868 -178.9824 -58.3852 61.2544 -178.6679 61.7171 -59.515 -57.455 -177.0699 61.698 58.3215 -61.2935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 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0.37640 -0.57828 -0.05680 0.13417 0.15451 0.44508 -0.00866 0.06744 -0.23466 -0.13234 -0.10115 -0.05169 0.14223 -0.13413 0.50293 -0.06123 0.01062 -0.25971 -0.35214 0.23080 -0.01162 0.07512 0.08775 -0.05845 0.28565 -0.08463 -0.00504 -0.10919 -0.63393 0.45817 0.05935 -0.19229 -0.17374 0.01497 -0.39226 -0.31070 0.13365 -0.16041 -0.05878 -0.27283 0.14118 -0.14917 -0.08248 -0.06454 0.34201 0.11395 0.06498 0.50630 0.57140 -0.57007 0.08918 0.67067 -0.03698 0.96856 -0.02234 0.15326 0.14829 -0.63710 -0.41369 0.17950 0.12661 0.21895 -0.15684 -0.21780 -0.36809 -0.20361 -0.63908 0.25134 0.45573 -0.39003 0.67862 0.37051 0.78338 -0.50640 -0.90703 -0.18742 -0.17643 0.14154 -1.16119 -0.17781 -0.19922 -0.30075 0.66737 -1.19571 -0.46223 0.74093 -0.05326 0.56288 -0.63135 0.27211 -0.17594 -0.25163 0.59669 -0.25070 0.25070 0.11247 0.23039 -0.25868 -0.02699 0.24732 0.26294 -0.05464 -0.11381 -0.00311 0.00745 -0.04991 0.02861 0.05909 -0.00970 -0.10105 0.00805 -0.00197 0.01993 0.01548 -0.07156 0.02575 -0.08448 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0.03415 -0.00805 0.00372 -0.02287 0.04663 0.04068 0.01443 -0.02456 0.00416 -0.02802 0.00011 0.00234 -0.06636 0.05765 0.00272 0.01085 -0.00958 -0.02642 0.04061 0.00592 -0.08007 -0.02220 0.01908 0.01204 -0.01545 0.05947 -0.02375 -0.00676 0.02137 -0.00063 0.02798 -0.02030 0.01324 -0.03208 0.04548 -0.01952 -0.00385 -0.00436 -0.00832 -0.00182 0.01429 0.03122 0.01061 0.00218 0.00526 0.00615 0.04952 0.01530 -0.03669 0.08599 0.01884 -0.01002 0.04263 0.00900 -0.02038 -0.01466 0.02058 0.00047 -0.01889 -0.00874 -0.02599 0.00020 -0.00911 0.01639 -0.00056 0.01017 -0.00395 -0.01499 -0.02702 0.02161 -0.00817 0.03532 0.01420 0.00279 -0.03408 0.01166 0.00121 0.00180 0.02184 0.02752 0.01317 0.07118 -0.02145 -0.01175 -0.01607 -0.07297 0.01034 -0.00530 0.00543 0.03480 0.04248 -0.02307 0.05487 0.02432 -0.03200 0.06078 -0.02176 0.03240 0.02524 0.07029 -0.00852 -0.04798 -0.06253 -0.01471 -0.00449 0.03233 0.01089 0.04946 -0.16211 0.01764 0.01089 -0.00773 0.03005 -0.06313 -0.05757 -0.09524 0.07933 -0.04389 -0.03072 0.04618 -0.07299 0.02862 -0.11113 -0.04297 0.27663 0.11251 -0.10381 0.08717 0.07600 0.04778 -0.06037 0.05987 0.01017 0.05499 -0.08280 0.56503 -0.21167 -0.04175 0.32512 -0.20901 -0.30586 -0.10705 0.35490 -0.07004 0.15826 -0.54682 0.06725 0.33126 0.61804 0.35725 0.25446 -0.34718 0.13735 -0.05070 0.35677 -0.02980 -0.10122 0.13007 0.09354 0.12079 0.01899 0.20848 0.00691 -0.00193 0.06556 0.07538 -0.00154 -0.14646 0.06560 0.00603 -0.00065 -0.00353 0.01553 -0.00501 -0.00651 0.00051 0.01786 -0.00082 0.00043 -0.00039 -0.00230 0.00326 -0.00323 0.00703 -0.00030 0.00414 0.00036 -0.00075 -0.00006 0.00133 0.00136 -0.00261 0.00156 0.00110 0.00007 0.00010 -0.00074 -0.00001 0.00024 0.00014 0.00000 -0.00035 -0.00036 0.00036 0.00003 -0.00018 -0.00002 -0.00015 -0.00017 0.00001 0.00010 0.00000 0.00120 0.00003 0.00004 -0.00001 -0.00016 0.00390 -0.00195 0.00027 -0.00251 0.00034 0.00154 -0.00042 -0.00039 -0.00274 -0.00024 -0.00007 0.00085 0.00089 -0.00454 -0.01131 0.01567 -0.00752 -0.01348 -0.00700 0.01232 0.01347 -0.00730 0.00646 0.00168 0.00173 0.00242 0.00914 0.01723 0.00294 -0.02380 -0.00682 0.02210 0.00214 0.01124 -0.00284 0.00281 0.05068 0.00408 -0.00642 0.01596 -0.06652 0.02552 -0.01312 -0.02551 -0.05876 0.05286 0.04727 -0.00263 0.05758 -0.00525 0.03136 0.07198 -0.00466 0.00933 -0.03232 -0.01213 -0.06318 -0.03800 -0.00743 -0.06059 0.00616 0.01664 0.01309 -0.00380 0.00075 -0.00097 -0.02021 -0.00980 -0.03410 -0.00927 0.19257 0.18138 -0.24474 -0.45977 -0.29364 0.22464 -0.03508 0.14205 0.12194 0.24139 -0.17876 -0.16584 -0.27238 0.18489 0.22587 0.35148 0.05476 -0.11966 -0.08257 0.44525 0.00198 0.04611 -0.23994 -0.15450 -0.39189 0.06583 -0.00465 -0.74568 0.60171 0.13670 0.11286 -0.15188 -0.29908 0.47191 0.38783 -0.63675 -0.09140 0.24367 0.36529 0.07217 1.01523 -0.44323 0.03510 0.38325 -0.10499 0.51979 -0.03033 0.29622 -0.54421 -0.13391 0.17446 -0.10545 -0.15288 -0.22538 -0.02457 0.23571 0.30088 -0.01020 0.21537 -0.03774 0.16104 0.45068 0.29727 -0.31915 0.55431 0.34259 0.14129 0.12894 0.19751 -0.06713 -0.20464 0.12392 -0.15552 -0.08322 0.08997 -0.08143 0.14062 -0.01491 0.00851 -0.00954 -0.01162 0.00874 -0.27907 -0.17127 0.13877 -0.07653 0.37322 0.04098 -0.03801 -0.25818 0.27635 0.01930 0.15653 0.07818 0.26702 -0.17683 0.50948 -0.07044 -0.12772 -0.10653 -0.09693 0.05015 -0.05260 -0.17632 0.50082 0.26797 -0.23207 0.62688 -0.07311 -0.53502 0.78138 -0.19580 0.30422 0.00623 0.19356 -0.12702 0.07617 -0.18467 0.03067 -0.16062 0.04476 0.30926 0.24389 -0.64773 0.28572 -0.19837 0.14693 -0.02040 0.15228 0.43887 0.44393 -0.31122 0.09019 0.41859 -0.16468 0.96727 0.06578 0.16274 0.09782 -0.56405 -0.27627 0.25454 -0.14578 -0.18701 -0.06200 0.15033 -0.20050 -0.02802 0.04687 0.01736 -1.06656 0.38521 0.26894 -0.61314 0.46717 0.76182 0.22215 -0.87144 0.18387 -0.50063 1.44434 -0.06950 -0.45167 -0.97269 -0.71610 -0.16788 0.83866 -0.39575 0.18340 -0.92243 0.25944 -0.52686 -0.19841 -0.31447 -0.08962 -0.28337 -0.24810 -0.01562 -0.05846 0.05765 -0.14969 -0.07669 0.50025 -0.17724 -0.01762 0.00579 0.01902 -0.07429 0.01847 0.01853 0.00756 -0.09802 0.00632 0.00160 -0.00651 0.01526 -0.06254 0.04098 -0.10187 -0.00444 -0.02063 0.00192 -0.00217 0.00069 -0.01022 -0.00748 0.03596 -0.00957 -0.00460 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 1 -0.2088 -0.3934 -0.5684 0.7221 -140.8563 -141.5071 -144.6696 -0.5295 -3.1693 -6.0755 1.4880 0.8372 -2.3252 -0.5295 -3.1693 -6.0755 49.4128 -8.7249 -21.8150 -15.0186 18.8092 18.0698 22.9277 -14.0659 -20.6695 -2.0854 -8516.7116 -2351.1887 -1066.3173 -9.5038 9.5059 31.9062 -22.4430 42.2780 27.2001 -1824.0032 -1631.7358 -574.7623 -3.4751 15.4045 -3.2706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:23,24,21,22,18,15,16,19,13,14,10,9,20,17,7,8,5,11,4,12,6,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,18.3,20.3,23.1/rA:55OO1NCCCCCCCC3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s6;s1s2s6;s11;s11;s13;s14;s1;s15s16;s17;s3s19;s3;s3;s21;s22;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4153210 0.1457868 0.1224762 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= 292 292 292 292 292 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 21321 NPrTT= 106627 LenC2= 18666 LenP2D= 57423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 8.17D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 291 291 291 291 291 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1022.07283884730 -1022.26366723289 -0.190828385589 -1022.46707403825 -0.203406805361 -1020.87107657163 1.595997466616 -1022.40991256426 -1.538835992628 -1022.60920246077 -0.199289896513 -1022.60981911129 -0.000616650514 -1022.61033899963 -0.000519888346 -1022.61038401152 -0.000045011884 -1022.61000028660 0.000383724917 -1022.61000014912 0.000000137483 -1022.61000138225 -0.000001233133 -1022.61000169933 -0.000000317084 -1022.61000185809 -0.000000158754 -1022.61000186358 -0.000000005491 -1022.61000186392 -0.000000000338 -1022.61000186393 -0.000000000016 -1022.61000186396 -0.000000000030 -1022.61000186 18 1.019081985881e+03 -6.853194522503e+03 2.575084606094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896793. IVT= 296500 IEndB= 296500 NGot= 2818572288 MDV= 1771584408 LenX= 1771584408 LenY= 1771492763 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.21470822e-02 -1.54770780e-01 -2.23642126e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005264694 -0.000063637 -0.006057473 -0.013194964 0.027945090 0.032025971 -0.004397154 -0.002678402 -0.003904748 -0.005755914 -0.000457230 0.015350470 0.010130928 0.003701884 -0.010428933 0.023871377 -0.006792041 0.005403434 -0.000546708 0.007005138 0.001897379 0.013134146 0.015008168 -0.006374902 -0.001483459 -0.005410860 0.007692184 0.010780934 -0.001562967 -0.007527075 0.003867595 0.001893318 -0.000441427 0.021946539 -0.023597391 -0.010879164 -0.006874804 -0.005140050 0.009720352 -0.006333133 -0.005018301 -0.012165044 -0.003911861 -0.006100858 0.007242898 -0.002528237 -0.002589649 -0.008606645 -0.029346128 0.022505552 -0.013245657 -0.006384499 -0.013350502 -0.001786701 0.006360859 0.000349547 -0.004161758 0.006401105 0.004418528 -0.013309091 -0.012644457 0.006134199 -0.020394813 0.007175174 -0.007667648 0.001521771 -0.011823253 0.002327557 0.004101231 -0.000810181 -0.020643334 0.017772801 -0.006475589 -0.000133232 0.002140759 0.003947752 0.003916786 -0.005657995 -0.003462574 0.004686392 0.001695690 0.003567731 0.000554890 0.004261654 -0.005988001 -0.005846076 -0.002489900 -0.003147135 0.003351674 -0.004039619 -0.000393581 0.000213275 0.006889921 -0.007302705 -0.004625167 0.000263057 0.001348455 -0.003062454 -0.006140574 0.007052759 0.000550386 -0.001364462 0.003816285 0.004444612 0.004160871 0.003154586 0.005710616 -0.001062012 -0.001450927 -0.004095288 0.005362726 -0.001538399 -0.001860223 -0.006262705 0.002851473 0.003698803 -0.005905198 0.006061182 -0.001444342 0.008075072 -0.003062995 -0.006288342 -0.001106481 -0.005857945 0.004948648 0.000334658 -0.002313935 -0.003217628 -0.003875447 0.001436346 0.006617644 0.011475228 0.003302491 -0.005287649 -0.000141607 0.004394843 0.006132293 -0.004128012 0.002368828 0.001579085 0.013299342 0.006588350 -0.000556111 -0.003587659 -0.007222133 0.001101596 -0.001909743 0.002420516 -0.002204564 -0.004996108 -0.001431879 -0.006201423 0.003098392 -0.005963696 0.004233120 0.001387647 0.000535662 -0.006539176 0.005144780 -0.004671323 0.004761814 0.001959990 0.004536956 0.004643931 -0.000327327 0.032025971 0.008281966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1022.64178192142 -1022.64179709747 -0.000015176047 -1022.64179702097 0.000000076494 -1022.64179714301 -0.000000122038 -1022.64179715373 -0.000000010722 -1022.64179715763 -0.000000003899 -1022.64179715771 -0.000000000074 -1022.64179715768 0.000000000026 -1022.64179716 8 1.017282515053e+03 -6.766236244513e+03 2.532813530106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896793. IVT= 296500 IEndB= 296500 NGot= 2818572288 MDV= 1771584408 LenX= 1771584408 LenY= 1771492763 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 -18.799406 -18.754685 -13.973700 -10.021824 -9.949154 -9.928782 -9.918864 -9.909712 -9.907301 -9.907024 -9.906976 -9.906734 -9.905378 -9.904477 -9.903741 -9.898547 -9.896356 -9.893231 -9.888977 -9.885625 -9.884798 -9.884424 -9.877256 -9.872647 -1.000269 -0.923825 -0.822279 -0.798857 -0.773352 -0.717609 -0.701345 -0.675525 -0.673997 -0.661725 -0.651756 -0.646626 -0.622762 -0.604321 -0.567405 -0.561620 -0.548032 -0.544308 -0.526621 -0.503095 -0.487677 -0.484643 -0.476604 -0.463446 -0.456597 -0.434125 -0.424589 -0.420489 -0.414588 -0.408609 -0.398693 -0.395353 -0.393717 -0.387653 -0.384806 -0.372622 -0.371383 -0.361262 -0.357499 -0.349792 -0.343677 -0.340881 -0.334468 -0.323409 -0.320437 -0.318156 -0.315589 -0.312102 -0.304151 -0.302122 -0.298761 -0.295801 -0.293492 -0.287428 -0.284416 -0.283252 -0.281165 -0.275707 -0.273980 -0.267338 -0.257538 -0.248335 -0.230433 -0.225430 -0.212251 -0.147354 -0.055777 -0.038417 -0.021453 0.048291 0.072241 0.082024 0.083940 0.092007 0.094215 0.097882 0.102816 0.104154 0.110426 0.113785 0.116510 0.121379 0.124016 0.127243 0.129002 0.131924 0.134454 0.135974 0.140610 0.144508 0.149937 0.154208 0.157669 0.159048 0.161814 0.163678 0.169237 0.170229 0.172596 0.179399 0.181096 0.184463 0.188638 0.191537 0.192403 0.196139 0.201259 0.205619 0.211998 0.212907 0.214753 0.218494 0.229128 0.229542 0.234057 0.238541 0.247148 0.249391 0.255683 0.257890 0.263934 0.270927 0.273096 0.281036 0.282378 0.283487 0.288771 0.292699 0.299185 0.300036 0.305479 0.312120 0.315364 0.321740 0.326918 0.330614 0.338244 0.348492 0.352902 0.356890 0.366597 0.367785 0.374946 0.380569 0.385933 0.392552 0.397667 0.399821 0.408496 0.414497 0.419345 0.421908 0.424688 0.430775 0.431950 0.440066 0.443313 0.447553 0.454858 0.458860 0.461600 0.463648 0.471915 0.478400 0.487484 0.487965 0.496018 0.503886 0.508875 0.513735 0.521944 0.532261 0.546344 0.553085 0.561221 0.571524 0.575883 0.584364 0.589666 0.607185 0.612597 0.632209 0.646892 0.654220 0.666755 0.674600 0.694542 0.713530 0.727178 0.753504 0.774113 0.801447 0.813114 0.828422 0.833028 0.845310 0.854601 0.872559 0.889078 0.902737 0.916430 0.924228 0.926889 0.939390 0.944795 0.956891 0.960235 0.971549 0.973462 0.982763 0.993920 1.014850 1.033741 1.041859 1.047374 1.050330 1.059514 1.072548 1.077748 1.080981 1.099180 1.108465 1.109286 1.119553 1.130776 1.142236 1.147224 1.154276 1.164132 1.168630 1.173342 1.193737 1.203193 1.222664 1.229818 1.241730 1.253544 1.274419 1.279581 1.282434 1.299310 1.321223 1.322099 1.388398 1.397377 1.404238 1.438871 1.456464 1.491758 1.509735 1.538162 1.544190 1.759415 1.794020 22.328581 22.480945 22.487228 22.524073 22.539310 22.561699 22.570587 22.589024 22.613978 22.618857 22.637902 22.648377 22.657758 22.664394 22.675415 22.677436 22.690131 22.695658 22.699516 22.751469 22.789566 31.558097 41.541143 41.582756 29.115416 29.116525 22.049578 15.955674 15.958754 15.957051 15.954185 15.959111 15.955453 15.955667 15.958261 15.955985 15.959000 15.954328 15.954185 15.957815 15.958676 15.956712 15.956538 15.956485 15.958264 15.957545 15.957076 15.957425 2.482188 2.809184 1.712780 1.321670 1.445437 1.495176 1.506572 1.575261 1.404840 1.505758 1.472725 1.491011 1.478118 1.574110 1.483727 1.347392 1.486667 1.482761 1.470937 1.463655 1.357720 1.456802 1.232797 1.207143 1.041470 1.127993 1.055736 1.206300 1.171378 1.582068 1.334149 1.649853 1.163281 1.257785 1.180058 1.192892 1.236394 1.329871 1.112528 1.213706 1.216894 1.161080 1.376830 1.178808 1.165632 1.197436 1.185952 1.327168 1.265085 1.280051 1.271925 1.353912 1.319841 1.317174 1.440530 1.357275 1.509190 1.358719 1.374020 1.343839 1.488044 2.165272 1.741288 1.189684 1.839092 1.720913 1.851680 1.384146 1.911832 2.063828 1.204497 1.203983 1.085589 1.216820 1.406227 1.278183 1.201823 1.122065 1.219166 1.301381 1.152229 1.211981 1.252542 1.203810 1.177974 1.288082 1.268265 1.194702 1.242206 1.246096 1.140333 1.328393 1.269831 1.383628 1.126010 1.385185 1.211035 1.114289 1.083240 1.190331 1.366418 1.294758 1.136849 1.290752 1.314851 1.261900 1.361546 1.418193 1.393827 1.287014 1.283988 1.686221 1.472730 1.387746 1.369425 1.399251 1.458619 1.539297 1.320515 1.346452 1.471951 1.584495 1.462057 1.654257 1.635495 1.444471 1.449649 1.350165 1.565689 1.679724 1.309073 1.465041 1.623162 1.500085 1.533015 1.646522 1.736810 1.534683 1.874561 1.832866 1.656670 1.844582 1.752397 1.793010 2.007423 1.832333 2.071736 1.878921 1.720347 1.737918 1.946097 2.055387 2.282034 2.345636 1.949781 2.378561 2.315766 2.333001 2.538649 2.320482 2.139867 1.941586 2.239505 2.084801 1.936650 2.164310 1.988408 1.986129 2.203484 2.261642 1.900333 2.111358 2.050647 1.946335 2.341378 1.893656 1.893715 1.934003 1.876192 2.213203 2.051060 2.886486 1.889942 1.873933 2.055439 1.976514 2.349516 2.171131 2.514831 2.287725 2.273284 2.550788 2.495767 2.491494 2.530979 2.596948 2.646345 2.851563 2.727190 2.931704 2.787663 2.850960 2.909231 2.897991 2.906211 2.895862 2.871166 2.973220 2.991450 2.897345 2.934301 3.008073 2.903535 3.035900 2.896344 3.046178 2.902773 2.834809 2.922896 2.610153 2.677452 2.687631 2.817700 2.670921 2.737773 2.687635 2.751414 2.701168 2.575599 2.654063 2.699480 2.708894 2.758976 2.792894 2.890195 2.748149 2.792449 2.791687 2.857335 2.805417 2.841609 2.711793 3.058691 2.799840 2.863978 3.048950 3.052140 3.047436 2.941134 3.068237 3.819523 3.094865 5.205341 5.374768 57.407449 57.402994 57.408049 57.415867 57.406648 57.407009 57.407378 57.402176 57.412834 57.406089 57.408128 57.378344 57.384961 57.400955 57.383360 57.397802 57.392631 57.381143 57.375062 57.399159 57.383294 80.071437 105.845979 105.838477 1.017282515053D+03 PT12454.300S Mon May 1 22:05:13 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|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 1.13230 0.85930 0.94492 0.89571 1.10861 1.18596 1.16355 0.26563 0.36363 0.31562 1.13246 0.85919 0.97238 0.84319 1.19927 1.10960 1.09553 0.39712 0.32295 0.27198 1.15939 0.83081 0.83527 0.75055 0.90910 0.91007 1.20755 0.02778 0.02563 0.38408 1.17434 0.81400 0.72288 0.60514 0.86458 0.85645 0.89638 0.09862 0.01593 0.21899 1.17432 0.81408 0.72563 0.55395 0.87896 0.87376 0.87399 0.09202 0.07160 0.05733 1.17422 0.81369 0.71751 0.63336 0.87160 0.88128 0.88894 -0.02923 -0.12183 -0.01897 1.17426 0.81409 0.72238 0.64518 0.89843 0.90276 0.87949 0.21887 0.17184 0.13538 1.17427 0.81406 0.72116 0.67930 0.85336 0.93310 0.88403 0.09306 0.29222 0.15733 1.17425 0.81415 0.72187 0.63198 0.87810 0.90803 0.89492 0.11068 0.16993 0.17211 1.17426 0.81420 0.72385 0.61722 0.90556 0.87744 0.89314 0.20377 0.11716 0.17872 1.17432 0.81370 0.75325 0.42755 0.81218 0.87513 0.93433 0.14112 -0.08131 -0.23604 1.17453 0.81368 0.80289 0.23604 0.83308 0.84012 0.80834 0.12359 0.12732 0.09229 1.17432 0.81394 0.74992 0.54156 0.80347 0.89554 0.94524 0.18845 0.08204 0.23550 1.17434 0.81393 0.75293 0.53682 0.79825 0.90247 0.93799 0.19777 0.08332 0.17840 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6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|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 1.13239 0.85928 0.94725 0.90796 1.09341 1.16075 1.16244 0.29956 0.36287 0.34466 1.13252 0.85914 0.97308 0.86255 1.17688 1.12295 1.08047 0.39870 0.38389 0.25326 1.15937 0.83095 0.82655 0.74671 0.89126 0.89433 1.23061 0.04426 0.04027 0.42642 1.17438 0.81403 0.72238 0.61895 0.84635 0.84899 0.90323 0.06956 0.02192 0.23217 1.17438 0.81411 0.72479 0.57571 0.86290 0.86389 0.87112 0.05991 0.07897 0.08858 1.17436 0.81375 0.71576 0.65302 0.85148 0.84705 0.88356 -0.01726 -0.08304 -0.00929 1.17432 0.81412 0.72190 0.65778 0.90367 0.88811 0.85942 0.24701 0.15102 0.11495 1.17430 0.81411 0.71862 0.69341 0.85919 0.93194 0.86439 0.09736 0.26404 0.15645 1.17430 0.81419 0.72073 0.64784 0.87776 0.89888 0.87525 0.13842 0.16056 0.15175 1.17433 0.81422 0.72326 0.63745 0.90015 0.86967 0.87402 0.20271 0.12932 0.15570 1.17441 0.81374 0.75034 0.47412 0.81017 0.84544 0.91861 0.12660 -0.05184 -0.20938 1.17468 0.81370 0.80319 0.29483 0.81920 0.78764 0.81328 0.12815 0.12802 0.06737 1.17438 0.81398 0.75083 0.55973 0.80788 0.87707 0.93040 0.18271 0.09137 0.19195 1.17438 0.81399 0.75112 0.56181 0.80310 0.88085 0.92990 0.18286 0.09371 0.19829 1.17441 0.81411 0.75365 0.53511 0.79966 0.87742 0.92832 0.16771 0.10401 0.08906 1.17441 0.81410 0.75333 0.53545 0.80407 0.87329 0.92754 0.20017 0.07628 0.08753 1.17443 0.81412 0.74524 0.64380 0.75897 0.83007 0.98761 0.05571 0.11940 0.18231 1.17442 0.81416 0.75447 0.54283 0.80737 0.88835 0.90726 0.21509 0.16931 -0.02472 1.17430 0.81416 0.72842 0.60553 0.86490 0.89080 0.90838 0.09987 0.11337 0.17310 1.17433 0.81419 0.73038 0.64088 0.83482 0.89744 0.89811 0.06799 0.11531 0.15781 1.17434 0.81425 0.73246 0.61376 0.82260 0.89018 0.91172 0.03318 0.14371 0.17129 1.17435 0.81422 0.73172 0.63378 0.95453 0.79234 0.87565 0.21096 0.08917 0.11626 1.17425 0.81435 0.72541 0.68619 0.88025 0.91236 0.91424 0.16052 0.21675 0.22266 1.17425 0.81441 0.72566 0.67806 0.91827 0.91043 0.87584 0.24060 0.21637 0.13566 0.51707 0.20799 0.51879 0.24918 0.51600 0.24526 0.51490 0.25971 0.51630 0.27935 0.51374 0.21752 0.51575 0.26600 0.51542 0.25068 0.51593 0.27730 0.51669 0.25603 0.51668 0.23277 0.51689 0.23713 0.51600 0.25845 0.51602 0.25659 0.51571 0.26376 0.50747 0.25699 0.51583 0.25524 0.51189 0.29341 0.50984 0.25991 0.51196 0.30360 0.51624 0.24823 0.51884 0.28178 0.51290 0.30645 0.51655 0.24797 0.51836 0.26795 0.50857 0.26380 0.51271 0.27114 0.50993 0.28025 0.50913 0.28150 0.51192 0.27308 0.51139 0.25510 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 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270569 -0.243445 -0.090745 -0.251950 -0.114363 0.170605 -0.532298 -0.573817 -0.459668 -0.480826 0.347784 0.169945 -0.380289 -0.390007 -0.243459 -0.246167 -0.311648 -0.248532 -0.372830 -0.331255 -0.307502 -0.392975 -0.706961 -0.689542 0.274935 0.232037 0.238735 0.225392 0.204355 0.268737 0.218247 0.233909 0.206771 0.227282 0.250551 0.245982 0.225549 0.227392 0.220531 0.235544 0.228931 0.194707 0.230250 0.184447 0.235534 0.199383 0.180655 0.235487 0.213695 0.227634 0.216152 0.209816 0.209370 0.214995 0.233510 0.00000 -9.64075501e-02 -1.12456441e-01 -3.37627052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2450 -0.2858 -0.8582 0.9371 -139.4629 -138.8922 -147.5580 0.5436 -1.7389 -4.9500 2.5081 3.0788 -5.5870 0.5436 -1.7389 -4.9500 46.8412 4.6664 -44.8674 -19.3466 18.4502 4.9008 22.5621 -17.8960 -21.7946 -3.3334 -8850.5248 -2537.7971 -964.7190 -40.3361 -36.3890 -5.3199 76.5705 -6.3909 104.3449 -1926.1368 -1688.5989 -596.8396 43.9983 -0.4643 -20.9090 0 -1022.6417972 5.616E-9 1.569E-5 1.8647289,2.2890388,-4.1537677,0.4041542,-1.2928356,-3.6801673 C01 [X(C21H31N1O2)] -0.0964076 -0.1124564 -0.3376271 @ -0.000023079 0.000017742 0.000066426 -0.000018329 0.000014158 0.000057937 0.000003936 0.000006369 -0.000015942 0.000002943 -0.000010379 0.000004628 0.000021368 0.000003040 0.000013650 0.000037494 0.000021601 -0.000030247 -0.000011330 0.000012641 -0.000011213 -0.000024889 -0.000004557 0.000021699 0.000007874 -0.000008088 -0.000008845 -0.000002721 0.000009322 -0.000003889 -0.000015188 -0.000023593 0.000016658 -0.000016335 -0.000003430 -0.000106529 0.000001643 -0.000000078 -0.000001317 -0.000003653 0.000006052 -0.000017097 0.000004274 -0.000003560 -0.000014372 0.000001712 -0.000000143 -0.000000585 0.000046610 -0.000023248 -0.000002562 0.000004034 0.000003621 -0.000013854 -0.000008536 0.000005033 0.000007582 0.000020265 0.000014063 0.000020849 -0.000032755 0.000012900 -0.000002432 -0.000002575 -0.000039296 0.000016357 0.000005026 -0.000004637 0.000023571 0.000001735 -0.000031102 -0.000010371 -0.000001855 -0.000000881 -0.000006946 -0.000011666 0.000005546 -0.000003238 0.000000362 0.000000077 0.000007142 0.000001455 -0.000004098 0.000000706 0.000001940 0.000010692 -0.000009260 0.000008977 0.000004438 -0.000001725 0.000004150 -0.000000355 -0.000012040 0.000001644 0.000003873 -0.000011974 -0.000003709 0.000006266 -0.000008523 -0.000004322 0.000002800 -0.000006892 0.000005798 -0.000005872 -0.000009639 0.000001344 0.000004426 0.000000857 0.000004326 -0.000003631 -0.000011274 -0.000001210 0.000007096 -0.000008302 -0.000010388 0.000006599 0.000013022 -0.000006774 -0.000003633 0.000008981 0.000003407 0.000001632 -0.000011781 0.000000023 -0.000003757 0.000010495 0.000003035 0.000007385 0.000011988 0.000000647 -0.000000920 0.000005558 -0.000007245 -0.000002443 -0.000004701 -0.000002614 -0.000009366 0.000009012 0.000006804 -0.000004233 0.000013790 -0.000008321 0.000008702 -0.000000707 -0.000001084 0.000005850 -0.000000078 -0.000004716 0.000001451 0.000004753 0.000001231 -0.000001796 0.000003073 0.000006749 -0.000002574 0.000007840 0.000007080 0.000002383 -0.000001863 0.000006360 -0.000006032 -0.000000448 -0.000000951 -0.000004052 0.000002069 298.2301999999998 AuxInfo=1/0/N:23,24,21,22,18,15,16,19,13,14,10,9,20,17,7,8,5,11,4,12,6,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,18.3,20.3,23.1/rA:55OO1NCCCCCCCC3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s6;s1s2s6;s11;s11;s13;s14;s1;s15s16;s17;s3s19;s3;s3;s21;s22;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000030160 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:23,24,21,22,18,15,16,19,13,14,10,9,20,17,7,8,5,11,4,12,6,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,18.3,20.3,23.1/rA:55OO1NCCCCCCCC3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s6;s1s2s6;s11;s11;s13;s14;s1;s15s16;s17;s3s19;s3;s3;s21;s22;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28157.inp" -scrdir="/scratch/" chk=000030160-Freq.chk nprocshared=8 mem=21GB #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 000030160 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000679 0.000131 0.079234 0.023339 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.112960e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2193.4984140787 302 700 302 90 90 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 55 55 55 1.00e+00 60 F C21H31NO2 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 0 298.2301999999998 AuxInfo=1/0/N:23,24,21,22,18,15,16,19,13,14,10,9,20,17,7,8,5,11,4,12,6,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,18.3,20.3,23.1/rA:55OO1NCCCCCCCC3C3C3C3C3C3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s6;s1s2s6;s11;s11;s13;s14;s1;s15s16;s17;s3s19;s3;s3;s21;s22;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4153210 0.1457868 0.1224762 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= 21321 NPrTT= 106627 LenC2= 18666 LenP2D= 57423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 8.17D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 290 291 291 291 291 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1022.13945786689 -1022.31178870761 -0.172330840726 -1022.44457462950 -0.132785921881 -1021.25468853264 1.189886096854 -1022.51960558270 -1.264917050057 -1022.63307846773 -0.113472885031 -1022.63980835795 -0.006729890225 -1022.64083711518 -0.001028757230 -1022.64097199390 -0.000134878711 -1022.64098691454 -0.000014920648 -1022.64168647864 -0.000699564101 -1022.64168639653 0.000000082116 -1022.64168675034 -0.000000353808 -1022.64168755812 -0.000000807780 -1022.64168771693 -0.000000158812 -1022.64168772008 -0.000000003151 -1022.64168772057 -0.000000000494 -1022.64168772057 0.000000000008 -1022.64168772049 0.000000000074 -1022.64168772 19 1.017283055022e+03 -6.766237012321e+03 2.532813855500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1060897301. IVT= 297008 IEndB= 297008 NGot= 2818572288 MDV= 1771583900 LenX= 1771583900 LenY= 1771492255 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 2818571432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1060616260. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 3.02D+02 6.27D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.28D+02 2.81D+00. 165 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 3.14D-01 3.57D-02. 165 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 9.66D-05 3.93D-04. 81 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 8.64D-09 5.09D-06. 4 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 4.90D-13 7.86D-08. 1 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 5.80D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 746 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.728 17.274 232.390 -9.375 4.821 197.410 350.361 40.311 397.805 -23.235 9.759 418.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5856S Mon May 1 22:17:38 2017 -18.79941 -18.75469 -13.97368 -10.02182 -9.94915 -9.92876 -9.91886 -9.90971 -9.90731 -9.90703 -9.90695 -9.90673 -9.90536 -9.90448 -9.90374 -9.89853 -9.89636 -9.89322 -9.88898 -9.88563 -9.88481 -9.88441 -9.87726 -9.87264 -1.00027 -0.92382 -0.82226 -0.79885 -0.77335 -0.71760 -0.70134 -0.67553 -0.67399 -0.66172 -0.65176 -0.64663 -0.62277 -0.60431 -0.56740 -0.56161 -0.54803 -0.54431 -0.52662 -0.50309 -0.48767 -0.48465 -0.47660 -0.46344 -0.45659 -0.43412 -0.42459 -0.42049 -0.41458 -0.40861 -0.39870 -0.39535 -0.39372 -0.38766 -0.38480 -0.37262 -0.37138 -0.36126 -0.35750 -0.34979 -0.34368 -0.34088 -0.33447 -0.32341 -0.32044 -0.31815 -0.31558 -0.31210 -0.30415 -0.30212 -0.29876 -0.29580 -0.29350 -0.28743 -0.28441 -0.28325 -0.28116 -0.27571 -0.27398 -0.26734 -0.25754 -0.24833 -0.23044 -0.22544 -0.21226 -0.14735 -0.05578 -0.03842 -0.02145 0.04830 0.07225 0.08204 0.08396 0.09201 0.09421 0.09789 0.10282 0.10416 0.11044 0.11378 0.11651 0.12139 0.12401 0.12725 0.12901 0.13193 0.13447 0.13598 0.14061 0.14452 0.14994 0.15422 0.15768 0.15906 0.16182 0.16368 0.16925 0.17023 0.17260 0.17939 0.18109 0.18446 0.18865 0.19154 0.19240 0.19615 0.20125 0.20563 0.21200 0.21289 0.21475 0.21850 0.22914 0.22955 0.23406 0.23855 0.24717 0.24938 0.25570 0.25789 0.26394 0.27092 0.27311 0.28104 0.28238 0.28352 0.28877 0.29271 0.29921 0.30003 0.30547 0.31214 0.31536 0.32174 0.32694 0.33060 0.33823 0.34848 0.35291 0.35690 0.36661 0.36779 0.37493 0.38056 0.38595 0.39255 0.39765 0.39982 0.40849 0.41450 0.41936 0.42191 0.42470 0.43077 0.43194 0.44007 0.44332 0.44754 0.45484 0.45884 0.46162 0.46365 0.47193 0.47839 0.48750 0.48796 0.49602 0.50388 0.50888 0.51375 0.52194 0.53228 0.54637 0.55310 0.56123 0.57155 0.57593 0.58441 0.58968 0.60724 0.61261 0.63222 0.64694 0.65421 0.66674 0.67458 0.69454 0.71355 0.72720 0.75351 0.77413 0.80147 0.81314 0.82841 0.83302 0.84534 0.85462 0.87258 0.88908 0.90275 0.91644 0.92425 0.92688 0.93938 0.94480 0.95689 0.96024 0.97155 0.97347 0.98275 0.99392 1.01487 1.03376 1.04185 1.04739 1.05034 1.05950 1.07255 1.07775 1.08099 1.09919 1.10848 1.10929 1.11956 1.13079 1.14226 1.14722 1.15427 1.16414 1.16863 1.17335 1.19374 1.20319 1.22267 1.22983 1.24173 1.25355 1.27442 1.27959 1.28242 1.29930 1.32121 1.32211 1.38840 1.39738 1.40424 1.43887 1.45649 1.49175 1.50975 1.53816 1.54420 1.75941 1.79402 22.32859 22.48095 22.48723 22.52407 22.53931 22.56170 22.57059 22.58903 22.61398 22.61887 22.63790 22.64838 22.65777 22.66440 22.67542 22.67744 22.69014 22.69566 22.69952 22.75148 22.78957 31.55812 41.54114 41.58275 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 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270573 -0.243417 -0.090843 -0.251523 -0.114443 0.171217 -0.532576 -0.574216 -0.459966 -0.480726 0.347526 0.169885 -0.380437 -0.389580 -0.243514 -0.246083 -0.311945 -0.248612 -0.372747 -0.330781 -0.307543 -0.392741 -0.706973 -0.689696 0.274798 0.232081 0.238778 0.225464 0.204379 0.268804 0.218309 0.233909 0.206770 0.227280 0.250531 0.245813 0.225562 0.227368 0.220626 0.235631 0.228985 0.194661 0.230193 0.184300 0.235414 0.199374 0.180678 0.235450 0.213631 0.227640 0.216158 0.209819 0.209364 0.215021 0.233516 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C C C C C C C C C C C C C C -0.270573 -0.243417 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