Gaussian 09 GINC-KIMIK2033 CBGUSER 000151115 EM64L-G09RevD.01 2-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 413.27290319999963 0 1 AuxInfo=1/0/N:32,31,27,18,15,23,28,13,26,25,17,10,22,19,29,11,20,16,9,12,14,24,30,21,1,8,7,6,4,5,3,2/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.2,29.1,30.1/rA:54FOOO1O1NN2NC3C3CC3CC3CC3C3CC3C3CC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8s9;s9;s6s10;s7s10;s11;s6s14;s12;s15s17;;s7s12;s3s19;s19;s16s19;s4s6s22;s17;s2s22;s21;s20;s1s25s28;s2s5s21;s25;s27;s11;s13;s13;s15;s15;s18;s18;s23;s26;s26;s8;s8;s27;s27;s28;s31;s31;s31;s3;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18190.inp" -scrdir="/scratch/" chk=000151115.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151115 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 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 18 19 19 19 20 21 21 22 22 23 25 25 26 26 27 27 27 28 28 31 31 31 32 32 32 29 26 30 21 51 24 30 13 16 24 14 20 11 43 44 10 11 12 13 14 15 33 17 20 34 35 16 18 36 37 23 18 25 38 39 21 22 23 28 27 30 24 26 40 29 31 41 42 32 45 46 29 47 48 49 50 52 53 54 1.3408 1.4446 1.3535 1.4297 0.973 1.2288 1.2298 1.476 1.3838 1.3829 1.3391 1.3465 1.4654 1.0188 1.0191 1.3825 1.5132 1.4168 1.4966 1.3885 1.5369 1.0965 1.4137 1.4248 1.0939 1.0941 1.4558 1.5295 1.0971 1.0994 1.3355 1.5099 1.3981 1.0961 1.0956 1.5039 1.3452 1.4549 1.3897 1.5305 1.5242 1.5064 1.4905 1.0841 1.3889 1.4948 1.095 1.0949 1.5157 1.0969 1.0976 1.395 1.0886 1.0951 1.0953 1.0948 1.0939 1.0942 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 21 13 13 16 14 11 11 43 10 10 11 9 9 13 8 8 8 9 9 15 9 9 17 6 6 6 10 10 34 7 7 10 11 11 11 18 18 36 6 6 14 12 12 18 15 15 15 17 17 38 21 21 22 7 7 12 3 3 3 19 19 27 19 19 24 16 16 19 4 4 6 17 17 29 2 2 2 22 22 41 21 21 21 32 32 45 20 20 29 1 1 25 2 2 5 25 25 25 48 48 49 27 27 27 52 52 53 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 30 51 16 24 24 20 43 44 44 11 12 12 13 14 14 9 15 33 15 33 33 17 20 20 10 34 35 34 35 35 10 16 16 18 36 37 36 37 37 14 23 23 18 25 25 17 38 39 38 39 39 22 23 23 12 28 28 19 27 30 27 30 30 24 26 26 19 40 40 6 22 22 29 31 31 22 41 42 41 42 42 32 45 46 45 46 46 29 47 47 25 28 28 5 21 21 48 49 50 49 50 50 52 53 54 53 54 54 123.8292 108.3137 110.9862 125.267 123.7438 116.0146 110.508 109.9187 106.435 121.2878 117.7181 120.9754 131.13 118.5542 110.3158 110.8915 110.3345 108.4004 110.0708 109.6444 107.4164 121.3226 118.8801 119.7973 102.4651 108.7499 108.7349 112.88 112.7751 110.7815 126.0455 125.9876 107.9665 112.1937 110.5717 108.8256 109.7561 108.9282 106.3777 108.2663 121.6298 130.103 120.6312 120.0341 119.309 111.0929 110.8543 106.971 109.1573 111.0248 107.6766 119.931 119.4109 120.6058 122.7861 118.8613 118.352 109.7219 108.9291 104.4975 111.6134 112.5659 109.2273 120.5645 121.1846 118.2468 118.9192 121.3914 119.6875 124.4771 120.9944 114.528 120.0102 121.7784 118.2101 113.987 107.9705 105.6129 110.7923 110.328 107.8515 111.3186 111.2507 109.8621 109.1761 107.7345 107.3554 121.7134 119.8333 118.4522 120.5392 119.382 120.0785 120.6074 117.222 122.1261 110.8835 112.2238 110.309 106.3672 109.4567 107.4535 112.224 112.5787 109.328 108.9137 106.4218 107.0643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 26 26 51 51 51 16 16 16 24 24 24 13 13 24 24 13 13 16 16 20 20 14 14 43 43 43 44 44 44 11 11 12 12 10 10 10 12 12 12 10 10 11 11 9 9 9 14 14 14 9 9 13 13 8 8 8 9 9 9 33 33 33 9 9 20 20 9 9 17 17 7 7 10 10 11 11 11 36 36 36 37 37 37 6 6 14 14 12 12 12 25 25 25 12 12 18 18 22 22 22 23 23 23 21 21 23 23 21 21 22 22 7 7 12 12 3 3 3 19 19 19 30 30 30 3 3 19 19 27 27 19 19 26 26 19 19 19 24 24 24 17 17 31 31 17 17 17 29 29 29 21 21 21 45 45 45 46 46 46 20 20 47 47 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 26 26 26 30 30 21 21 21 13 13 13 13 13 13 16 16 16 16 24 24 24 24 14 14 20 20 11 11 11 11 11 11 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 20 20 20 20 16 16 16 16 18 18 18 18 18 18 18 18 18 23 23 23 23 18 18 18 18 18 18 25 25 25 25 21 21 21 21 21 21 22 22 22 22 23 23 23 23 28 28 28 28 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 24 24 24 24 26 26 26 26 26 26 29 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 29 29 29 29 22 41 42 5 21 19 27 30 10 34 35 10 34 35 14 23 14 23 4 22 4 22 10 16 12 28 9 15 33 9 15 33 13 14 13 14 8 15 33 8 15 33 17 20 17 20 6 34 35 6 34 35 7 16 7 16 18 36 37 18 36 37 18 36 37 18 25 18 25 7 28 7 28 6 23 6 23 17 38 39 17 38 39 17 38 39 19 40 19 40 15 38 39 15 38 39 29 31 29 31 3 27 30 3 27 30 24 26 24 26 16 40 16 40 29 47 29 47 32 45 46 32 45 46 32 45 46 2 5 2 5 2 5 4 6 4 6 2 41 42 2 41 42 1 28 1 28 48 49 50 48 49 50 52 53 54 52 53 54 52 53 54 1 25 1 25 17.9614 -105.5968 139.2362 -172.5042 9.871 -53.959 -176.4118 66.9556 -0.0086 -119.7141 119.5699 179.3738 59.6683 -61.0477 0.0654 179.746 -179.3282 0.3523 0.0034 -179.7669 179.3099 -0.4603 -0.013 -179.7424 -0.3126 179.4152 57.4323 -64.7894 177.8435 -59.7505 178.0278 60.6606 1.2716 -178.7078 179.7138 -0.2656 83.6813 -153.9435 -35.9882 -94.7103 27.665 145.6203 179.9895 -0.0298 -1.5632 178.4175 179.9645 -63.2535 63.2483 -0.0548 116.7272 -116.771 0.3089 -179.9213 -179.6745 0.0953 69.8697 -53.0213 -169.5181 -52.8339 -175.7249 67.7783 -172.1568 64.9523 -51.5446 0.4547 178.5981 -179.5258 -1.3824 0.3385 -179.3906 -179.6805 0.5904 179.6704 0.026 -0.0996 -179.744 52.2728 -69.283 173.5888 175.6228 54.067 -63.0611 -68.28 170.1642 53.0361 0.4114 -179.1003 -179.9852 0.5031 -25.9112 96.6316 -144.8202 155.932 -81.5252 37.0231 1.3096 -178.2716 179.4776 -0.1036 144.2039 -94.9519 28.294 -38.4107 82.4334 -154.3206 178.2926 -0.9624 0.9389 -178.3161 -178.4268 1.0934 -1.0595 178.4607 -179.4653 0.1545 0.2747 179.8945 -57.3491 -179.3607 61.9022 -178.6546 59.3338 -59.4033 56.2224 -65.7893 175.4737 -151.6188 30.7951 -32.6127 149.8012 91.9551 -85.631 -179.9796 -0.2005 -0.7031 179.076 -22.7807 99.2363 -141.3999 157.9475 -80.0355 39.3284 179.7435 -0.4469 -0.6605 179.1491 50.1089 168.905 -71.3138 -129.4795 -10.6834 109.0977 -69.9427 53.364 172.2215 53.2631 176.5698 -64.5728 169.5455 -67.1478 51.7097 179.4565 -0.3553 -0.1683 -179.9801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 27966 NPrTT= 144654 LenC2= 21565 LenP2D= 65780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 1.82D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00406 0.00571 0.00624 0.00750 0.00780 0.00835 0.01024 0.01033 0.01232 0.01360 0.01404 0.01437 0.01459 0.01527 0.01587 0.01626 0.01646 0.01729 0.01880 0.01972 0.02002 0.02017 0.02094 0.02117 0.02184 0.02190 0.02206 0.02265 0.02292 0.02987 0.03259 0.03463 0.03578 0.03939 0.04023 0.04817 0.04937 0.05027 0.05196 0.05412 0.05569 0.05608 0.05775 0.06044 0.06378 0.06819 0.07004 0.07204 0.07257 0.07321 0.07825 0.08066 0.08194 0.08411 0.08607 0.08965 0.09234 0.09450 0.11334 0.11960 0.12263 0.12395 0.14403 0.14599 0.15714 0.15975 0.15985 0.15995 0.16000 0.16002 0.16006 0.16010 0.16066 0.16091 0.16679 0.17495 0.18104 0.20375 0.20950 0.22456 0.22883 0.23694 0.23818 0.23888 0.24248 0.24667 0.24829 0.24972 0.24975 0.25000 0.25000 0.25001 0.25015 0.25057 0.25238 0.25346 0.27549 0.28505 0.29905 0.30010 0.30311 0.30803 0.31159 0.31404 0.31713 0.31964 0.32806 0.33152 0.33335 0.33752 0.33983 0.34008 0.34078 0.34081 0.34100 0.34142 0.34174 0.34204 0.34231 0.34242 0.34273 0.34328 0.34341 0.34363 0.34390 0.34481 0.34978 0.35519 0.35605 0.35904 0.36390 0.36752 0.37263 0.39085 0.40885 0.40948 0.42144 0.43064 0.44127 0.44516 0.44703 0.45352 0.46420 0.46630 0.47176 0.47669 0.48684 0.52148 0.53064 0.54088 0.55162 0.56016 0.57489 0.89241 0.89460 RFO step: Lambda=-5.62399550D-07. 1 2 3 0.00108442 0.00000114 0.00000000 0.00000159 0.00000136 0.00000136 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 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 2.66921 2.83997 2.61029 2.75341 1.88682 2.41379 2.36544 2.81068 2.64116 2.68003 2.53657 2.62637 2.81275 1.93929 1.93773 2.63235 2.89627 2.73671 2.86390 2.72031 2.91483 2.08956 2.72274 2.75410 2.09120 2.09065 2.77805 2.91804 2.08553 2.09239 2.62247 2.87993 2.66519 2.09966 2.08766 2.88398 2.64092 2.69885 2.69553 2.96710 2.93238 2.75688 2.84401 2.05915 2.69979 2.86496 2.09115 2.07973 2.91122 2.09177 2.09053 2.61852 2.06321 2.08817 2.07891 2.09187 2.08776 2.08496 2.08726 2.08397 1.86781 1.97391 2.12648 2.18270 2.01511 1.98775 1.99106 1.94117 2.14481 2.04221 2.09524 2.28218 2.09275 1.90825 1.95825 1.92821 1.85799 1.91377 1.90659 1.89733 2.12248 2.07016 2.09051 1.78178 1.91104 1.91112 1.99763 1.99651 1.86344 2.19232 2.19748 1.89338 1.94524 1.89507 1.90066 1.92400 1.90906 1.88878 1.86745 2.10760 2.30813 2.08158 2.10231 2.09929 1.96789 1.91040 1.91164 1.91336 1.91956 1.83638 2.04779 2.11223 2.12303 2.15352 2.04852 2.08115 1.92061 1.90052 1.89101 1.92030 1.90924 1.92194 2.13113 2.10121 2.05040 2.04848 2.11679 2.11762 2.10612 2.20372 1.97335 2.04818 2.13972 2.09528 1.96080 1.86377 1.83353 1.97310 1.93439 1.89105 1.98349 1.91955 1.84402 1.92782 1.91765 1.86600 2.06591 2.08728 2.13000 2.04827 2.05673 2.17818 2.10370 2.06599 2.11348 1.94388 1.93760 1.94142 1.88956 1.86955 1.87891 1.95843 1.92945 1.92003 1.88772 1.88181 1.88415 0.53999 -1.63266 2.64449 -3.03063 0.11665 -2.31579 1.86129 -0.22908 -0.00193 -2.12537 2.12025 -3.12985 1.02989 -1.00768 0.00516 -3.13342 3.13257 -0.00601 -0.00850 3.13335 -3.13473 0.00711 -0.01008 3.13217 -0.00126 3.13915 0.94231 -1.19907 3.02705 -1.31205 2.82976 0.77270 0.05817 -3.07900 -3.12963 0.01639 1.50296 -2.63070 -0.55311 -1.59107 0.55844 2.63603 3.12347 -0.02624 -0.06294 3.07053 -3.13970 -1.07698 1.08122 -0.00218 2.06054 -2.06444 0.00231 -3.13984 -3.13573 0.00531 1.19698 -0.92558 -2.97856 -0.97015 -3.09271 1.13749 -3.05344 1.10719 -0.94580 -0.02249 3.11567 3.12731 -0.01771 0.01961 -3.12078 -3.12994 0.01285 3.13464 -0.01044 -0.00639 3.13172 0.91155 -1.22313 3.05508 3.01723 0.88255 -1.12243 -1.19116 2.95735 0.95237 -0.00403 3.11181 3.14145 -0.02590 -0.40556 1.72745 -2.54465 2.73945 -1.41072 0.60036 0.00945 -3.13535 -3.13560 0.00278 2.77124 -1.41779 0.69566 -0.38781 1.70634 -2.46340 3.11262 -0.06215 -0.01140 3.09702 -3.11092 0.05645 0.01245 -3.10337 -3.14053 0.00045 -0.00007 3.14091 -1.05065 3.06110 1.05311 3.12624 0.95481 -1.05318 1.02042 -1.15102 3.12418 -2.82720 0.32011 -0.73336 2.41395 1.37909 -1.75678 -3.13974 0.00158 0.03411 -3.10776 -0.57515 1.53578 -2.62041 2.53477 -1.63749 0.48951 3.13988 0.00395 0.00141 -3.13452 0.91404 3.02108 -1.17022 -2.23084 -0.12381 1.96808 -1.12210 0.98685 3.06614 1.04487 -3.12936 -1.05007 3.09931 -1.07492 1.00437 3.13866 -0.00861 -0.00230 3.13361 -0.00004 -0.00021 0.00020 -0.00003 0.00005 -0.00016 -0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00008 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00004 0.00002 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00001 0.00002 0.00002 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0.00072 -0.00002 0.00001 -0.00001 0.00003 0.00040 0.00035 0.00037 0.00038 0.00033 0.00035 0.00071 0.00080 0.00082 0.00087 0.00096 0.00098 0.00116 0.00126 0.00128 0.00000 -0.00003 0.00003 -0.00001 -0.00011 -0.00064 0.00049 -0.00008 0.00003 -0.00023 -0.00009 0.00007 0.00005 -0.00003 -0.00004 -0.00007 -0.00027 -0.00003 -0.00001 0.00003 0.00013 0.00000 0.00013 0.00000 0.00000 0.00000 -0.00004 0.00009 -0.00001 -0.00003 0.00007 0.00008 0.00002 0.00001 -0.00019 0.00003 0.00008 -0.00003 0.00000 0.00013 -0.00024 0.00012 -0.00007 -0.00041 -0.00014 0.00009 0.00014 0.00005 -0.00012 0.00003 0.00009 0.00011 -0.00002 -0.00006 -0.00001 0.00008 0.00002 0.00002 0.00004 -0.00001 0.00002 0.00001 0.00005 -0.00011 -0.00035 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00012 0.00006 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00007 0.00004 -0.00007 0.00000 -0.00005 -0.00005 0.00002 0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 0.00017 0.00003 0.00000 -0.00003 0.00013 0.00010 -0.00007 0.00000 -0.00007 -0.00009 0.00004 0.00012 -0.00016 0.00016 -0.00005 -0.00010 0.00004 0.00007 -0.00009 -0.00003 -0.00006 0.00008 0.00009 -0.00019 0.00010 -0.00004 0.00009 -0.00005 -0.00001 -0.00023 -0.00012 -0.00028 -0.00020 0.00085 0.00005 0.00000 -0.00005 -0.00016 0.00009 0.00007 0.00027 -0.00015 -0.00012 0.00005 -0.00008 0.00003 0.00030 0.00023 0.00016 -0.00039 -0.00007 -0.00019 0.00017 0.00003 -0.00073 0.00036 -0.00014 0.00025 0.00004 0.00008 -0.00012 0.00007 -0.00004 -0.00003 -0.00024 0.00003 0.00021 0.00000 -0.00002 0.00004 -0.00007 0.00005 0.00001 -0.00011 0.00006 0.00011 0.00014 -0.00016 -0.00005 -0.00100 -0.00086 -0.00082 0.00146 0.00121 0.00156 0.00206 0.00125 -0.00003 0.00006 -0.00011 0.00029 0.00038 0.00021 -0.00002 0.00018 -0.00035 -0.00016 -0.00143 0.00041 -0.00107 0.00077 -0.00022 0.00007 -0.00004 -0.00006 0.00161 0.00164 0.00163 0.00142 0.00145 0.00144 0.00038 0.00023 0.00008 -0.00007 0.00007 0.00012 0.00002 0.00037 0.00042 0.00032 -0.00003 -0.00017 -0.00031 -0.00045 -0.00007 -0.00016 0.00001 0.00007 -0.00002 0.00015 0.00029 0.00004 0.00016 -0.00008 0.00000 -0.00015 -0.00005 -0.00002 -0.00016 -0.00007 0.00006 -0.00009 0.00001 -0.00028 -0.00030 -0.00013 -0.00016 0.00024 0.00026 0.00010 0.00012 -0.00019 -0.00042 0.00006 -0.00017 -0.00053 -0.00057 -0.00065 -0.00032 -0.00036 -0.00044 -0.00048 -0.00052 -0.00060 -0.00044 -0.00013 -0.00018 0.00013 0.00070 0.00080 0.00084 0.00072 0.00082 0.00086 0.00008 0.00003 0.00006 0.00001 -0.00034 -0.00081 -0.00006 -0.00085 -0.00133 -0.00058 -0.00020 0.00007 0.00032 0.00059 0.00089 0.00058 0.00035 0.00004 0.00001 -0.00002 -0.00001 -0.00004 -0.00171 -0.00235 -0.00227 -0.00138 -0.00201 -0.00194 -0.00150 -0.00213 -0.00206 -0.00043 -0.00068 -0.00063 -0.00088 -0.00057 -0.00081 0.00112 -0.00084 0.00086 -0.00110 0.00027 0.00051 -0.00007 0.00053 0.00077 0.00019 -0.00002 0.00003 0.00003 0.00008 0.00032 0.00021 0.00024 0.00027 0.00016 0.00018 -0.00019 -0.00004 0.00000 0.00027 0.00041 0.00046 0.00071 0.00086 0.00091 -0.00002 -0.00007 0.00001 -0.00004 2.66911 2.83933 2.61077 2.75333 1.88684 2.41356 2.36535 2.81075 2.64121 2.68001 2.53653 2.62630 2.81248 1.93926 1.93772 2.63238 2.89639 2.73671 2.86403 2.72030 2.91482 2.08956 2.72271 2.75419 2.09119 2.09062 2.77812 2.91812 2.08556 2.09240 2.62228 2.87996 2.66527 2.09963 2.08765 2.88411 2.64068 2.69897 2.69546 2.96669 2.93224 2.75697 2.84415 2.05920 2.69967 2.86499 2.09124 2.07984 2.91121 2.09172 2.09052 2.61861 2.06323 2.08819 2.07895 2.09185 2.08778 2.08496 2.08732 2.08386 1.86746 1.97389 2.12649 2.18271 2.01514 1.98775 1.99118 1.94123 2.14482 2.04220 2.09523 2.28217 2.09272 1.90828 1.95826 1.92828 1.85803 1.91370 1.90658 1.89729 2.12243 2.07018 2.09054 1.78175 1.91100 1.91108 1.99758 1.99646 1.86362 2.19235 2.19748 1.89335 1.94537 1.89516 1.90059 1.92400 1.90900 1.88868 1.86749 2.10772 2.30797 2.08173 2.10226 2.09918 1.96792 1.91047 1.91154 1.91334 1.91950 1.83646 2.04788 2.11204 2.12313 2.15348 2.04861 2.08110 1.92060 1.90028 1.89089 1.92002 1.90905 1.92278 2.13118 2.10121 2.05035 2.04832 2.11689 2.11769 2.10639 2.20357 1.97323 2.04823 2.13964 2.09531 1.96110 1.86400 1.83369 1.97271 1.93432 1.89086 1.98366 1.91959 1.84330 1.92819 1.91751 1.86625 2.06595 2.08735 2.12988 2.04834 2.05669 2.17814 2.10347 2.06602 2.11368 1.94388 1.93757 1.94146 1.88949 1.86960 1.87892 1.95833 1.92951 1.92014 1.88786 1.88165 1.88411 0.53899 -1.63352 2.64367 -3.02917 0.11786 -2.31423 1.86335 -0.22783 -0.00196 -2.12531 2.12014 -3.12956 1.03027 -1.00746 0.00515 -3.13324 3.13222 -0.00617 -0.00993 3.13376 -3.13580 0.00789 -0.01030 3.13224 -0.00131 3.13908 0.94391 -1.19743 3.02869 -1.31063 2.83121 0.77414 0.05855 -3.07877 -3.12954 0.01633 1.50303 -2.63059 -0.55310 -1.59070 0.55886 2.63635 3.12344 -0.02641 -0.06326 3.07008 -3.13977 -1.07714 1.08123 -0.00211 2.06052 -2.06430 0.00260 -3.13980 -3.13556 0.00522 1.19698 -0.92573 -2.97861 -0.97017 -3.09288 1.13742 -3.05338 1.10710 -0.94579 -0.02277 3.11538 3.12717 -0.01787 0.01985 -3.12052 -3.12984 0.01297 3.13446 -0.01085 -0.00632 3.13155 0.91102 -1.22369 3.05443 3.01691 0.88219 -1.12287 -1.19163 2.95683 0.95177 -0.00446 3.11168 3.14127 -0.02577 -0.40486 1.72825 -2.54381 2.74017 -1.40990 0.60122 0.00953 -3.13532 -3.13554 0.00279 2.77091 -1.41860 0.69560 -0.38867 1.70502 -2.46398 3.11242 -0.06208 -0.01107 3.09761 -3.11003 0.05702 0.01280 -3.10333 -3.14052 0.00043 -0.00008 3.14087 -1.05236 3.05875 1.05084 3.12486 0.95279 -1.05512 1.01892 -1.15315 3.12213 -2.82763 0.31943 -0.73399 2.41307 1.37853 -1.75759 -3.13862 0.00074 0.03497 -3.10886 -0.57488 1.53629 -2.62048 2.53530 -1.63672 0.48970 3.13987 0.00398 0.00144 -3.13444 0.91436 3.02129 -1.16999 -2.23057 -0.12365 1.96826 -1.12229 0.98681 3.06615 1.04513 -3.12895 -1.04961 3.10002 -1.07406 1.00528 3.13864 -0.00868 -0.00229 3.13357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000029 0.008156 0.001085 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.505923e-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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 18 19 19 19 20 21 21 22 22 23 25 25 26 26 27 27 27 28 28 31 31 31 32 32 32 29 26 30 21 51 24 30 13 16 24 14 20 11 43 44 10 11 12 13 14 15 33 17 20 34 35 16 18 36 37 23 18 25 38 39 21 22 23 28 27 30 24 26 40 29 31 41 42 32 45 46 29 47 48 49 50 52 53 54 1.4125 1.5028 1.3813 1.457 0.9985 1.2773 1.2517 1.4873 1.3976 1.4182 1.3423 1.3898 1.4884 1.0262 1.0254 1.393 1.5326 1.4482 1.5155 1.4395 1.5425 1.1057 1.4408 1.4574 1.1066 1.1063 1.4701 1.5442 1.1036 1.1072 1.3878 1.524 1.4104 1.1111 1.1047 1.5261 1.3975 1.4282 1.4264 1.5701 1.5517 1.4589 1.505 1.0897 1.4287 1.5161 1.1066 1.1005 1.5406 1.1069 1.1063 1.3857 1.0918 1.105 1.1001 1.107 1.1048 1.1033 1.1045 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 26 21 13 13 16 14 11 11 43 10 10 11 9 9 13 8 8 8 9 9 15 9 9 17 6 6 6 10 10 34 7 7 10 11 11 11 18 18 36 6 6 14 12 12 18 15 15 15 17 17 38 21 21 22 7 7 12 3 3 3 19 19 27 19 19 24 16 16 19 4 4 6 17 17 29 2 2 2 22 22 41 21 21 21 32 32 45 20 20 29 1 1 25 2 2 5 25 25 25 48 48 49 27 27 27 52 52 53 2 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 30 51 16 24 24 20 43 44 44 11 12 12 13 14 14 9 15 33 15 33 33 17 20 20 10 34 35 34 35 35 10 16 16 18 36 37 36 37 37 14 23 23 18 25 25 17 38 39 38 39 39 22 23 23 12 28 28 19 27 30 27 30 30 24 26 26 19 40 40 6 22 22 29 31 31 22 41 42 41 42 42 32 45 46 45 46 46 29 47 47 25 28 28 5 21 21 48 49 50 49 50 50 52 53 54 53 54 54 119.4024 107.0179 113.0966 121.8386 125.0597 115.4571 113.8898 114.0795 111.221 122.8887 117.0102 120.0482 130.7592 119.9059 109.3345 112.1993 110.4785 106.4549 109.6511 109.2393 108.7092 121.6091 118.6117 119.7775 102.0883 109.4946 109.4989 114.4555 114.3914 106.7675 125.6108 125.9066 108.4826 111.4538 108.5794 108.9 110.2373 109.3814 108.2189 106.9968 120.7567 132.2462 119.2657 120.4537 120.2803 112.7516 109.4578 109.5286 109.6277 109.9825 105.217 117.3298 121.0216 121.6408 123.3877 117.3713 119.241 110.0428 108.8915 108.3467 110.0252 109.3915 110.1189 122.1047 120.3903 117.479 117.369 121.2832 121.3309 120.6719 126.2637 113.0645 117.3521 122.5969 120.0507 112.3457 106.7862 105.0533 113.0501 110.8324 108.3492 113.6458 109.9822 105.6547 110.4562 109.8733 106.9138 118.3677 119.5921 122.0402 117.3571 117.8417 124.8004 120.5334 118.3725 121.0934 111.3763 111.0161 111.2353 108.2638 107.1176 107.6536 112.2099 110.5494 110.0095 108.1585 107.8201 107.9541 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 30 30 30 26 26 51 51 51 16 16 16 24 24 24 13 13 24 24 13 13 16 16 20 20 14 14 43 43 43 44 44 44 11 11 12 12 10 10 10 12 12 12 10 10 11 11 9 9 9 14 14 14 9 9 13 13 8 8 8 9 9 9 33 33 33 9 9 20 20 9 9 17 17 7 7 10 10 11 11 11 36 36 36 37 37 37 6 6 14 14 12 12 12 25 25 25 12 12 18 18 22 22 22 23 23 23 21 21 23 23 21 21 22 22 7 7 12 12 3 3 3 19 19 19 30 30 30 3 3 19 19 27 27 19 19 26 26 19 19 19 24 24 24 17 17 31 31 17 17 17 29 29 29 21 21 21 45 45 45 46 46 46 20 20 47 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 26 26 26 30 30 21 21 21 13 13 13 13 13 13 16 16 16 16 24 24 24 24 14 14 20 20 11 11 11 11 11 11 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 20 20 20 20 16 16 16 16 18 18 18 18 18 18 18 18 18 23 23 23 23 18 18 18 18 18 18 25 25 25 25 21 21 21 21 21 21 22 22 22 22 23 23 23 23 28 28 28 28 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 24 24 24 24 26 26 26 26 26 26 29 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 29 29 29 22 41 42 5 21 19 27 30 10 34 35 10 34 35 14 23 14 23 4 22 4 22 10 16 12 28 9 15 33 9 15 33 13 14 13 14 8 15 33 8 15 33 17 20 17 20 6 34 35 6 34 35 7 16 7 16 18 36 37 18 36 37 18 36 37 18 25 18 25 7 28 7 28 6 23 6 23 17 38 39 17 38 39 17 38 39 19 40 19 40 15 38 39 15 38 39 29 31 29 31 3 27 30 3 27 30 24 26 24 26 16 40 16 40 29 47 29 47 32 45 46 32 45 46 32 45 46 2 5 2 5 2 5 4 6 4 6 2 41 42 2 41 42 1 28 1 28 48 49 50 48 49 50 52 53 54 52 53 54 52 53 54 1 25 1 30.9389 -93.5443 151.5179 -173.6424 6.6835 -132.685 106.6441 -13.1251 -0.1104 -121.7746 121.4814 -179.3274 59.0085 -57.7356 0.2959 -179.532 179.4832 -0.3446 -0.4869 179.5276 -179.607 0.4075 -0.5774 179.4603 -0.0725 179.8598 53.9902 -68.7014 173.4374 -75.1749 162.1335 44.2724 3.3329 -176.4134 -179.3143 0.9394 86.1135 -150.7282 -31.691 -91.1618 31.9965 151.0337 178.9616 -1.5033 -3.6064 175.9286 -179.8917 -61.7065 61.9491 -0.1247 118.0605 -118.284 0.1326 -179.8996 -179.6638 0.304 68.5821 -53.0317 -170.6591 -55.5857 -177.1995 65.1731 -174.949 63.4373 -54.1902 -1.2888 178.515 179.1815 -1.0147 1.1237 -178.8074 -179.3326 0.7364 179.6018 -0.5981 -0.3659 179.4343 52.2281 -70.08 175.0431 172.8747 50.5665 -64.3104 -68.2484 169.4435 54.5666 -0.2307 178.2935 179.9918 -1.484 -23.2368 98.9758 -145.7977 156.9591 -80.8283 34.3982 0.5415 -179.6422 -179.6567 0.1595 158.7804 -81.2333 39.8583 -22.2201 97.7662 -141.1422 178.3399 -3.561 -0.653 177.4461 -178.2425 3.2341 0.7135 -177.8099 -179.9391 0.0258 -0.0039 179.9609 -60.1978 175.388 60.339 179.1205 54.7063 -60.3427 58.4658 -65.9484 179.0026 -161.9868 18.341 -42.0187 138.309 79.0162 -100.6561 -179.8941 0.0905 1.9541 -178.0614 -32.9536 87.9938 -150.1383 145.2315 -93.8211 28.0468 179.9021 0.2262 0.0809 -179.595 52.3708 173.0949 -67.0487 -127.8177 -7.0936 112.7627 -64.2915 56.5426 175.6771 59.8665 -179.2993 -60.1648 177.5774 -61.5885 57.546 179.832 -0.4935 -0.1319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 413.27290319999963 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 8.8047 -2.2099 -1.9420 9.2832 -205.9523 -207.4439 -177.5244 -0.5401 15.6289 -4.0161 -8.9788 -10.4703 19.4491 -0.5401 15.6289 -4.0161 478.0729 51.7460 12.2822 9.6768 -68.2109 -91.9988 -2.4827 -1.7854 11.7319 4.2988 -20403.2916 -4465.1574 -575.3439 584.1401 723.3584 115.2661 -67.3144 -86.2405 40.8308 -4270.9281 -3206.6836 -746.2311 -162.0907 76.6475 37.1051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.27290319999963 AuxInfo=1/0/N:32,31,27,18,15,23,28,13,26,25,17,10,22,19,29,11,20,16,9,12,14,24,30,21,1,8,7,6,4,5,3,2/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.2,29.1,30.1/rA:54FOOO1O1NN2NC3C3CC3CC3CC3C3CC3C3CC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8s9;s9;s6s10;s7s10;s11;s6s14;s12;s15s17;;s7s12;s3s19;s19;s16s19;s4s6s22;s17;s2s22;s21;s20;s1s25s28;s2s5s21;s25;s27;s11;s13;s13;s15;s15;s18;s18;s23;s26;s26;s8;s8;s27;s27;s28;s31;s31;s31;s3;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2870527 0.0641573 0.0546780 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= 339 339 339 339 339 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 27966 NPrTT= 144654 LenC2= 21338 LenP2D= 64903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 2.22D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 339 339 339 339 339 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1490.28778179404 -1490.44662611489 -0.158844320855 -1490.58883209904 -0.142205984152 -1487.71796231139 2.870869787654 -1490.44995033392 -2.731988022531 -1490.78527050627 -0.335320172348 -1490.76248505954 0.022785446733 -1490.85957244664 -0.097087387105 -1490.88374385236 -0.024171405719 -1490.88636100088 -0.002617148521 -1490.88654639407 -0.000185393185 -1490.88658224025 -0.000035846182 -1490.88658794016 -0.000005699911 -1490.88648883302 0.000099107135 -1490.88653561522 -0.000046782198 -1490.88652974413 0.000005871090 -1490.88653601641 -0.000006272274 -1490.88653632194 -0.000000305538 -1490.88653632450 -0.000000002557 -1490.88653632499 -0.000000000488 -1490.88653632504 -0.000000000046 -1490.88653632509 -0.000000000053 -1490.88653633 22 1.486204035234e+03 -9.830158439000e+03 3.678398105251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420514 IEndB= 420514 NGot= 939524096 MDV= 939253083 LenX= 939253083 LenY= 939120146 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. 3.46403431e+00 -8.69459452e-01 -7.64050635e-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 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021753020 0.041120374 -0.000424966 -0.022013841 -0.018415619 0.006238133 0.012708401 0.031487390 -0.010025957 -0.000533555 -0.065247445 -0.001304631 -0.018679836 0.007445034 0.013314515 0.010824285 0.002825810 0.000483659 -0.035767048 0.006082777 0.000170779 -0.000983463 -0.005834837 -0.009106314 -0.001934429 -0.017424801 0.004450410 0.015652822 -0.017314561 0.000214875 0.010268026 0.001717955 0.014096578 0.007770734 -0.009709443 0.001951818 -0.003357234 -0.005262771 0.001527925 -0.014773196 0.024746014 -0.001651085 -0.001102657 -0.004778454 0.001162515 0.019551053 -0.002380398 -0.000094082 0.012745275 0.003163565 -0.001729812 -0.006247658 -0.000513823 0.007731736 0.021798530 0.030505868 -0.003263237 0.011531155 -0.003334043 -0.000582331 0.002703727 -0.006991779 0.003614039 0.019864701 -0.034618423 -0.000262982 -0.044293826 0.027188188 0.000564703 -0.032880093 0.050174520 0.000489451 0.021806994 -0.011046128 -0.000973993 0.010547117 -0.013282109 -0.001713577 -0.000550456 0.008970101 -0.003440431 0.014319960 0.040035874 0.000017846 -0.053596166 -0.029439666 0.000371650 0.005098661 0.003522604 -0.007221901 0.007705228 0.002174122 -0.003309201 -0.010479173 0.009393309 -0.009949951 -0.004326650 -0.004860863 0.000617928 0.000817206 -0.009456191 -0.002956864 0.001280715 -0.009378802 0.002426201 -0.000435217 -0.005600837 -0.002831786 -0.001622467 0.001949239 0.004880053 0.005044858 -0.003145127 -0.006957434 0.006448671 0.003241374 -0.001233607 0.002274028 0.004395334 0.000918392 -0.002880310 -0.003263504 -0.007288637 -0.000259265 -0.005830638 0.001006675 0.009364921 0.004696379 -0.006541914 -0.008435588 -0.007793214 -0.005788800 0.001521824 -0.007312710 -0.001068109 0.008435143 -0.001436163 0.001416977 -0.004682407 0.001670243 0.000019285 0.004476856 -0.005800136 -0.001444572 -0.000299415 0.004345799 0.000920650 0.006221131 -0.003503241 0.004676475 0.002071758 -0.000713274 0.015835051 -0.005165195 -0.000973801 0.003732429 0.001115473 0.000939040 0.005288197 -0.000423128 0.002871890 -0.006972768 0.065247445 0.013984198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1490.93442548143 -1490.93447562143 -0.000050140001 -1490.93447383935 0.000001782078 -1490.93447613827 -0.000002298923 -1490.93447617260 -0.000000034327 -1490.93447620541 -0.000000032813 -1490.93447620712 -0.000000001708 -1490.93447620728 -0.000000000162 -1490.93447620728 0.000000000005 -1490.93447621 9 1.483936037075e+03 -9.735464090953e+03 3.632645636331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 420514 IEndB= 420514 NGot= 939524096 MDV= 939253083 LenX= 939253083 LenY= 939120146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.285872 -18.824770 -18.776495 -18.768676 -18.738749 -14.077821 -14.019849 -14.002276 -10.043922 -10.013467 -10.004438 -9.994195 -9.979732 -9.978332 -9.973987 -9.970431 -9.966980 -9.962615 -9.950771 -9.950631 -9.946269 -9.945609 -9.944925 -9.943897 -9.938877 -9.925427 -9.924816 -9.923736 -9.917062 -9.915675 -9.911906 -9.889551 -1.114107 -1.025351 -0.964167 -0.960171 -0.937936 -0.914457 -0.886276 -0.840420 -0.808194 -0.796475 -0.767961 -0.743191 -0.740569 -0.726844 -0.721868 -0.699314 -0.686369 -0.679419 -0.653023 -0.640510 -0.631180 -0.608814 -0.587181 -0.578645 -0.569268 -0.567935 -0.556620 -0.520564 -0.515342 -0.510373 -0.501973 -0.497325 -0.479406 -0.473467 -0.465885 -0.461855 -0.455478 -0.446629 -0.444391 -0.434513 -0.430914 -0.419614 -0.417485 -0.415541 -0.405411 -0.403131 -0.398207 -0.396254 -0.395685 -0.391661 -0.382230 -0.380491 -0.379003 -0.377354 -0.374365 -0.373053 -0.361697 -0.358945 -0.352539 -0.347316 -0.341239 -0.338225 -0.332906 -0.331328 -0.323575 -0.322515 -0.314078 -0.312155 -0.310570 -0.294184 -0.287523 -0.285302 -0.274153 -0.268356 -0.245281 -0.241702 -0.233684 -0.231726 -0.223743 -0.216658 -0.204065 -0.201582 -0.116693 -0.087745 -0.067139 -0.055502 -0.045829 -0.025699 0.013610 0.025442 0.032984 0.037023 0.052469 0.055871 0.068387 0.069938 0.074998 0.083211 0.088872 0.096690 0.099919 0.101548 0.105896 0.114589 0.116905 0.118800 0.121290 0.125137 0.126465 0.131619 0.136678 0.140478 0.143687 0.146866 0.149663 0.151913 0.156798 0.161308 0.163843 0.169110 0.175327 0.177534 0.178243 0.184826 0.186864 0.191160 0.192823 0.195104 0.196845 0.199473 0.200673 0.206049 0.213908 0.218668 0.222337 0.227394 0.231219 0.234351 0.237236 0.241756 0.248743 0.250192 0.255619 0.265159 0.267348 0.270238 0.278429 0.281412 0.287152 0.290490 0.292856 0.297590 0.300872 0.305370 0.310041 0.312576 0.317298 0.325031 0.327401 0.330004 0.332580 0.338090 0.342606 0.345310 0.346446 0.350234 0.354453 0.359901 0.361903 0.363944 0.369344 0.370763 0.374181 0.380959 0.383286 0.389803 0.394189 0.398671 0.410617 0.414521 0.426174 0.428131 0.432340 0.433744 0.441006 0.451172 0.452940 0.458298 0.467912 0.472363 0.477633 0.481322 0.484412 0.488428 0.495191 0.510627 0.512727 0.516992 0.518181 0.531077 0.532988 0.544759 0.554912 0.556644 0.563612 0.570067 0.580113 0.589997 0.594421 0.598391 0.607501 0.616123 0.623785 0.626099 0.639674 0.652740 0.660895 0.663894 0.680571 0.688776 0.705203 0.713852 0.730738 0.736734 0.753877 0.762664 0.770722 0.781655 0.788376 0.794717 0.806298 0.814796 0.832251 0.843949 0.851065 0.858189 0.861423 0.874522 0.884958 0.889985 0.900070 0.903648 0.910185 0.914571 0.922676 0.935555 0.940490 0.945046 0.950236 0.962489 0.975869 0.979167 0.986053 1.003714 1.004887 1.011563 1.019853 1.028684 1.039606 1.057444 1.066427 1.068680 1.083032 1.085885 1.093685 1.101332 1.116584 1.118957 1.125387 1.126973 1.133383 1.141454 1.150668 1.157705 1.165994 1.175975 1.183753 1.200079 1.211848 1.228507 1.232811 1.250417 1.286720 1.292101 1.320908 1.326953 1.339045 1.353340 1.365428 1.416520 1.427487 1.433660 1.469694 1.506018 1.544888 1.665471 1.713296 1.755198 1.781915 1.929745 22.269237 22.391278 22.445712 22.469402 22.517720 22.546823 22.557219 22.567298 22.571148 22.581048 22.604292 22.607500 22.620521 22.631788 22.643406 22.653482 22.669933 22.686318 22.703646 22.710698 22.736854 22.779206 22.803638 22.831631 31.472170 31.491790 31.554219 41.485671 41.545567 41.563172 41.574502 52.983306 37.167757 29.115365 29.116956 29.117264 29.117806 22.044142 22.045428 22.048940 15.955594 15.955226 15.955929 15.958085 15.952609 15.957467 15.956516 15.950707 15.953376 15.958927 15.952875 15.952135 15.950919 15.953972 15.951835 15.953554 15.951699 15.952239 15.956409 15.952487 15.957259 15.956750 15.955569 15.956962 3.667878 2.477785 2.172805 2.581579 2.662319 2.135708 1.928688 1.664723 1.615798 1.624180 1.753243 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1.362901 1.445413 1.428682 1.506463 1.619490 1.465882 1.385005 1.516012 1.742698 1.674213 1.180864 1.550133 1.977424 1.384878 1.867111 1.689387 1.486800 1.683499 1.319437 2.130757 1.361515 1.364362 1.664150 1.647943 1.746011 1.818280 1.456446 1.622509 2.209855 1.596471 1.571041 1.766492 1.927776 1.892644 1.520870 1.881695 1.855105 1.894145 2.102519 2.055823 1.803579 1.757440 1.947712 2.235087 2.534355 2.062100 2.168577 2.159082 2.382571 1.880382 2.367386 1.749734 1.643019 2.025659 1.937285 2.121421 1.874453 2.050366 2.165686 2.102305 2.058520 2.274385 2.003625 2.217157 2.282876 1.710785 1.691127 2.168420 2.046365 2.297330 2.196153 2.230858 2.543514 1.995060 2.100790 1.929257 2.297436 2.246753 2.586943 2.663207 2.461120 2.428848 2.470478 2.158029 2.528012 2.452509 2.056105 2.202803 3.002081 2.157477 2.336186 2.363235 2.526128 2.069456 2.731659 2.723420 2.177391 2.241967 2.232714 2.264037 2.115502 2.226173 2.364782 2.253016 2.387024 2.502512 2.497257 2.426030 2.639821 2.560912 2.574576 2.536195 2.760189 2.541457 2.881890 2.636632 2.856038 2.791077 2.966677 3.246234 2.858065 2.761273 2.855902 3.056378 2.867411 2.725315 2.927619 2.809228 2.828905 2.817082 2.838296 2.672714 2.857007 2.914583 2.863494 2.922532 2.826925 2.928478 2.861572 2.703278 2.914831 2.839112 2.775115 2.768476 2.919319 2.752150 2.800332 2.854505 2.717007 2.756787 2.817322 2.915119 2.908236 2.886855 2.905497 2.948200 2.954427 3.096683 3.066294 3.186619 3.139416 3.227675 2.990120 2.908995 3.182457 2.833861 3.076647 3.429004 3.089538 2.924302 3.583192 3.853213 3.610910 4.973985 5.225821 5.277126 5.222603 6.415628 57.410777 57.411114 57.398590 57.412804 57.415074 57.415049 57.397592 57.410137 57.407907 57.410521 57.409040 57.403019 57.392789 57.400822 57.396041 57.385526 57.375140 57.404415 57.399584 57.403891 57.399950 57.392309 57.394738 57.401613 80.072477 80.073312 80.066110 105.848161 105.840697 105.842846 105.842696 135.434539 1.483936037075D+03 PT16733.800S Sat Sep 2 19:29:19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 1 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13092 0.86135 1.02482 0.90508 1.37018 1.18370 1.39079 0.44875 0.34694 0.49231 1.13226 0.85940 0.94594 0.85745 1.18805 1.03589 1.24367 0.37038 0.12866 0.41343 1.13228 0.85946 0.94142 0.92494 1.33388 1.11337 1.01961 0.50550 0.36811 0.22067 1.13242 0.85927 0.96675 0.84726 1.30074 1.06525 1.04806 0.43093 0.20595 0.38184 1.13252 0.85913 0.97761 0.84975 1.13561 1.22170 1.02703 0.29464 0.36296 0.32425 1.15917 0.83094 0.82794 0.71423 0.98241 0.98699 1.13806 0.11337 0.07070 0.41685 1.15965 0.83032 0.88114 0.75474 0.99522 1.10825 0.85495 -0.06252 0.14291 0.26300 1.15942 0.83087 0.84927 0.79668 1.01712 1.13139 0.90703 0.24579 0.41836 0.14214 1.17433 0.81351 0.75124 0.43650 0.93505 0.92908 0.74514 -0.08630 -0.15010 0.20619 1.17420 0.81363 0.74793 0.36986 0.94749 0.90816 0.80656 -0.15131 -0.05157 0.22244 1.17427 0.81403 0.72496 0.62967 0.91509 0.89191 0.81763 0.12342 0.15728 0.05190 1.17420 0.81360 0.74670 0.46988 0.93640 0.92881 0.80276 -0.04173 -0.04278 0.22966 1.17421 0.81409 0.73157 0.66311 0.77629 0.92596 0.98141 0.06404 0.12497 0.25174 1.17424 0.81359 0.76328 0.40361 0.92516 0.91413 0.79741 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53 54 F O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.154824 -0.175137 -0.419236 -0.238472 -0.185190 -0.240658 0.072345 -0.498096 0.245368 0.212617 -0.300167 -0.017497 -0.507398 -0.338906 -0.460062 0.461031 0.283296 -0.594314 0.349580 0.027009 0.035676 -0.061581 -0.521327 -0.008950 0.109144 -0.438783 -0.441638 -0.596208 0.153019 0.102435 -0.841892 -0.711648 0.251294 0.264311 0.279548 0.244953 0.215345 0.245216 0.249404 0.320310 0.253395 0.274236 0.262959 0.263839 0.227813 0.242233 0.292192 0.237942 0.267431 0.242572 0.348534 0.237317 0.266567 0.213056 0.00000 -14.07782 -14.01985 -14.00228 -10.04392 -10.01347 -10.00444 -9.99420 -9.97973 -9.97833 -9.97399 -9.97043 -9.96698 -9.96262 -9.95077 -9.95063 -9.94627 -9.94561 -9.94493 -9.94390 -9.93888 -9.92543 -9.92482 -9.92374 -9.91706 -9.91567 -9.91191 -9.88955 -1.11411 -1.02535 -0.96417 -0.96017 -0.93794 -0.91446 -0.88628 -0.84042 -0.80819 -0.79648 -0.76796 -0.74319 -0.74057 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0.19685 0.19947 0.20067 0.20605 0.21391 0.21867 0.22234 0.22739 0.23122 0.23435 0.23724 0.24176 0.24874 0.25019 0.25562 0.26516 0.26735 0.27024 0.27843 0.28141 0.28715 0.29049 0.29286 0.29759 0.30087 0.30537 0.31004 0.31258 0.31730 0.32503 0.32740 0.33000 0.33258 0.33809 0.34261 0.34531 0.34645 0.35023 0.35445 0.35990 0.36190 0.36394 0.36934 0.37076 0.37418 0.38096 0.38329 0.38980 0.39419 0.39867 0.41062 0.41452 0.42617 0.42813 0.43234 0.43374 0.44101 0.45117 0.45294 0.45830 0.46791 0.47236 0.47763 0.48132 0.48441 0.48843 0.49519 0.51063 0.51273 0.51699 0.51818 0.53108 0.53299 0.54476 0.55491 0.55664 0.56361 0.57007 0.58011 0.59000 0.59442 0.59839 0.60750 0.61612 0.62378 0.62610 0.63967 0.65274 0.66090 0.66389 0.68057 0.68878 0.70520 0.71385 0.73074 0.73673 0.75388 0.76266 0.77072 0.78166 0.78838 0.79472 0.80630 0.81480 0.83225 0.84395 0.85106 0.85819 0.86142 0.87452 0.88496 0.88998 0.90007 0.90365 0.91019 0.91457 0.92268 0.93556 0.94049 0.94505 0.95024 0.96249 0.97587 0.97917 0.98605 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26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 1 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13098 0.86132 1.02590 0.91559 1.34766 1.17643 1.39228 0.46035 0.37915 0.50617 1.13241 0.85926 0.95559 0.88272 1.18836 1.02007 1.20475 0.39292 0.16541 0.38566 1.13232 0.85944 0.94014 0.93256 1.19775 1.05499 1.19383 0.43617 0.32993 0.39699 1.13251 0.85920 0.96953 0.86863 1.29999 1.01776 1.05996 0.45097 0.22216 0.40083 1.13254 0.85913 0.97570 0.86930 1.10858 1.20120 1.06136 0.34046 0.37652 0.31651 1.15926 0.83091 0.82957 0.74213 0.97780 0.97616 1.11606 0.14132 0.07531 0.41751 1.15975 0.83025 0.88592 0.77771 0.96714 1.10815 0.84595 -0.04493 0.16627 0.26988 1.15934 0.83108 0.83587 0.78070 1.05421 1.10899 0.90127 0.32174 0.39707 0.16035 1.17439 0.81357 0.75002 0.47315 0.92495 0.91460 0.74080 -0.11081 -0.16372 0.20384 1.17428 0.81370 0.74551 0.43235 0.93447 0.88995 0.79647 -0.14946 -0.06399 0.22732 1.17434 0.81405 0.72336 0.65636 0.90984 0.88917 0.79677 0.12651 0.15901 0.04339 1.17428 0.81366 0.74220 0.52644 0.91859 0.91092 0.79342 -0.04860 -0.07944 0.23556 1.17425 0.81412 0.72953 0.68616 0.77435 0.91184 0.97437 0.08111 0.12541 0.24138 1.17431 0.81365 0.76185 0.44720 0.90977 0.90085 0.79145 0.01075 0.27579 0.22855 1.17427 0.81418 0.72209 0.64773 0.86173 0.90189 0.90298 0.08107 0.16849 0.15543 1.17438 0.81373 0.76728 0.33456 0.95283 0.82789 0.79587 -0.05018 -0.23736 0.19261 1.17436 0.81371 0.74773 0.45937 0.90638 0.91090 0.76826 -0.16348 -0.09039 0.20817 1.17422 0.81417 0.71885 0.66605 0.90658 0.86102 0.91951 0.18197 0.10768 0.23429 1.17440 0.81374 0.75515 0.41271 0.91566 0.91830 0.74940 -0.20026 -0.20462 0.21703 1.17436 0.81377 0.76136 0.40410 0.86531 0.93222 0.78464 0.04768 -0.00962 0.22056 1.17441 0.81377 0.73000 0.65524 0.88097 0.76780 0.88265 0.05637 0.03981 0.05060 1.17425 0.81380 0.74006 0.48412 0.88769 0.91376 0.82591 0.00169 -0.09733 0.25294 1.17424 0.81398 0.74161 0.58967 0.89168 0.97042 0.79502 0.04198 0.24349 0.21826 1.17445 0.81384 0.78046 0.25015 0.85627 0.88045 0.78112 0.19857 0.07280 0.18219 1.17435 0.81386 0.74825 0.45669 0.90830 0.90753 0.78029 -0.03713 -0.10198 0.23270 1.17438 0.81406 0.74258 0.69905 0.82499 0.88197 0.89297 0.12123 0.14347 0.17047 1.17432 0.81416 0.72657 0.63055 0.90249 0.91402 0.83275 0.12825 0.16239 0.10796 1.17430 0.81401 0.74741 0.58070 0.91292 0.94798 0.78631 0.14441 0.24658 0.23591 1.17452 0.81379 0.77715 0.37223 0.90953 0.74151 0.83586 0.01133 -0.03298 0.20273 1.17460 0.81388 0.79945 0.27284 0.83512 0.80177 0.80805 0.13711 0.07841 0.12360 1.17416 0.81431 0.72018 0.73940 0.86016 0.95635 0.92503 0.15018 0.26818 0.21710 1.17422 0.81435 0.72342 0.69627 0.87893 0.90884 0.92627 0.15480 0.20070 0.22471 0.51830 0.23734 0.50656 0.23051 0.50526 0.21609 0.51146 0.25039 0.51197 0.27477 0.51004 0.25205 0.51350 0.24204 0.50409 0.17682 0.51068 0.24538 0.50608 0.20572 0.50109 0.22595 0.50197 0.21964 0.51522 0.27054 0.51033 0.24880 0.50564 0.19726 0.50824 0.25681 0.50818 0.22250 0.50624 0.25506 0.46771 0.15972 0.51048 0.25634 0.50833 0.25058 0.50985 0.26798 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 F O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.195833 -0.187131 -0.474126 -0.281543 -0.241307 -0.266022 0.033913 -0.550622 0.279211 0.199393 -0.292784 0.012969 -0.512520 -0.314164 -0.429870 0.428394 0.264981 -0.584336 0.448493 0.005614 -0.051614 0.003114 -0.480349 0.009703 0.117147 -0.465174 -0.393460 -0.590516 0.194328 0.155168 -0.825038 -0.702511 0.244361 0.262931 0.278648 0.238144 0.213261 0.237907 0.244464 0.319098 0.243940 0.288204 0.272962 0.278389 0.214239 0.240875 0.297099 0.234941 0.269321 0.238698 0.372570 0.233180 0.241088 0.222170 0.00000 2.49374661e+00 -8.13767712e-01 -1.24328582e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3385 -2.0684 -3.1601 7.3784 -186.2672 -203.3271 -183.5883 -12.7190 18.9880 -2.8207 4.7936 -12.2662 7.4726 -12.7190 18.9880 -2.8207 277.3563 26.7158 -16.6748 -25.8797 -39.6609 -114.9518 12.4664 -12.3491 9.5259 0.7414 -19854.3564 -4301.0956 -694.3895 192.9602 828.7350 17.1368 -98.3690 -27.6146 -45.2719 -4265.1284 -3469.6930 -757.2643 -147.2853 15.7049 58.4473 0 -1490.9344762 8.496E-9 6.935E-5 3.5639443,-9.1196225,5.5556782,-9.4562828,14.1171225,-2.0971123 C01 [X(C24H22F1N3O4)] 2.4937466 -0.8137677 -1.2432858 @ -0.000030183 -0.000032875 -0.000003918 0.000031826 -0.000337656 -0.000142870 0.000089461 0.000001683 -0.000059703 -0.000020545 0.000163473 -0.000093905 -0.000003277 -0.000058060 0.000000385 -0.000048371 0.000010021 -0.000075252 0.000008140 -0.000030933 -0.000010847 -0.000038046 0.000010298 0.000071696 -0.000013248 0.000016794 0.000025705 0.000011626 0.000026463 -0.000019568 0.000038685 -0.000052503 -0.000098960 0.000034560 -0.000008983 0.000008288 -0.000004121 -0.000078426 0.000022364 0.000034001 0.000050140 0.000028064 -0.000022913 0.000007503 -0.000016101 -0.000115278 0.000046206 -0.000044600 -0.000038469 -0.000049020 0.000003248 0.000037493 0.000008658 -0.000013941 -0.000021562 -0.000219162 -0.000016421 -0.000040729 0.000077365 -0.000000988 -0.000173027 -0.000002955 -0.000097079 0.000077580 0.000168106 -0.000083239 0.000111223 0.000009426 0.000002241 0.000049397 -0.000221443 0.000237209 -0.000022778 0.000077017 -0.000014174 -0.000185725 0.000208514 0.000211727 0.000010993 -0.000046310 0.000045496 -0.000043073 -0.000036335 -0.000004761 0.000084475 0.000007596 -0.000005505 0.000116662 0.000285619 0.000050164 0.000005209 -0.000019511 0.000017547 0.000036722 0.000011315 0.000013932 0.000011272 -0.000006141 0.000008918 0.000001520 0.000011192 -0.000008365 -0.000002763 0.000017189 0.000003204 0.000008623 -0.000004131 0.000006724 0.000003298 0.000000548 0.000003431 0.000001876 0.000010294 0.000005264 -0.000008303 0.000003851 0.000012508 0.000002465 0.000014238 0.000008624 0.000019918 -0.000021104 -0.000048053 0.000011335 -0.000043090 0.000005601 0.000015120 -0.000012631 0.000016912 0.000002842 0.000019474 -0.000005219 0.000025418 -0.000012449 0.000029232 0.000024984 0.000032682 0.000054662 0.000006711 0.000012613 -0.000002071 0.000002737 0.000004484 -0.000012231 0.000001438 0.000013639 -0.000005356 0.000000105 0.000002551 -0.000004583 -0.000059872 -0.000030982 0.000016324 -0.000006752 -0.000016487 -0.000002732 0.000000367 0.000013675 -0.000011803 -0.000019047 -0.000001439 -0.000007222 413.27290319999963 AuxInfo=1/0/N:32,31,27,18,15,23,28,13,26,25,17,10,22,19,29,11,20,16,9,12,14,24,30,21,1,8,7,6,4,5,3,2/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.2,29.1,30.1/rA:54FOOO1O1NN2NC3C3CC3CC3CC3C3CC3C3CC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8s9;s9;s6s10;s7s10;s11;s6s14;s12;s15s17;;s7s12;s3s19;s19;s16s19;s4s6s22;s17;s2s22;s21;s20;s1s25s28;s2s5s21;s25;s27;s11;s13;s13;s15;s15;s18;s18;s23;s26;s26;s8;s8;s27;s27;s28;s31;s31;s31;s3;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000151115 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C24H22FN3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 413.27290319999963 0 1 AuxInfo=1/0/N:32,31,27,18,15,23,28,13,26,25,17,10,22,19,29,11,20,16,9,12,14,24,30,21,1,8,7,6,4,5,3,2/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.2,29.1,30.1/rA:54FOOO1O1NN2NC3C3CC3CC3CC3C3CC3C3CC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8s9;s9;s6s10;s7s10;s11;s6s14;s12;s15s17;;s7s12;s3s19;s19;s16s19;s4s6s22;s17;s2s22;s21;s20;s1s25s28;s2s5s21;s25;s27;s11;s13;s13;s15;s15;s18;s18;s23;s26;s26;s8;s8;s27;s27;s28;s31;s31;s31;s3;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19172.inp" -scrdir="/scratch/" chk=000151115-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 000151115 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 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000339 0.000082 0.031176 0.009088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.254057e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3127.9479303992 364 856 364 114 114 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 54 54 54 1.00e+00 60 F C24H22FN3O4 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 0 413.27290319999963 AuxInfo=1/0/N:32,31,27,18,15,23,28,13,26,25,17,10,22,19,29,11,20,16,9,12,14,24,30,21,1,8,7,6,4,5,3,2/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.2,29.1,30.1/rA:54FOOO1O1NN2NC3C3CC3CC3CC3C3CC3C3CC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s8s9;s9;s6s10;s7s10;s11;s6s14;s12;s15s17;;s7s12;s3s19;s19;s16s19;s4s6s22;s17;s2s22;s21;s20;s1s25s28;s2s5s21;s25;s27;s11;s13;s13;s15;s15;s18;s18;s23;s26;s26;s8;s8;s27;s27;s28;s31;s31;s31;s3;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2870526 0.0641573 0.0546780 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= 27966 NPrTT= 144654 LenC2= 21338 LenP2D= 64903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 364 RedAO= T EigKep= 2.22D-04 NBF= 364 NBsUse= 364 1.00D-06 EigRej= -1.00D+00 NBFU= 364 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= 339 339 339 339 339 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1490.36802562287 -1490.45083565104 -0.082810028168 -1490.38479248465 0.066043166390 -1488.21627532520 2.168517159450 -1488.21625542567 0.000019899523 -1487.63590323182 0.580352193856 -1488.01689693931 -0.380993707496 -1472.38762522452 15.629271714794 -1489.41100724257 -17.023382018050 -1490.60373594497 -1.192728702399 -1490.80910045759 -0.205364512627 -1490.89398528395 -0.084884826356 -1490.92746134607 -0.033476062117 -1490.93335056750 -0.005889221431 -1490.93435630085 -0.001005733349 -1490.93448126329 -0.000124962447 -1490.93449531725 -0.000014053958 -1490.93450194554 -0.000006628285 -1490.93450254665 -0.000000601116 -1490.93450273701 -0.000000190354 -1490.93450277786 -0.000000040856 -1490.93450278754 -0.000000009672 -1490.93450279015 -0.000000002611 -1490.93450279064 -0.000000000498 -1490.93450279102 -0.000000000372 -1490.93450279099 0.000000000030 -1490.93450279 26 1.483935958337e+03 -9.735464045982e+03 3.632645654455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 421114 IEndB= 421114 NGot= 939524096 MDV= 939252483 LenX= 939252483 LenY= 939119546 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523188 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= 630000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.85D-14 1.00D-09 XBig12= 1.36D+03 2.17D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.85D-14 1.00D-09 XBig12= 3.82D+02 2.07D+00. 162 vectors produced by pass 2 Test12= 2.85D-14 1.00D-09 XBig12= 1.26D+00 9.57D-02. 162 vectors produced by pass 3 Test12= 2.85D-14 1.00D-09 XBig12= 1.04D-03 2.84D-03. 127 vectors produced by pass 4 Test12= 2.85D-14 1.00D-09 XBig12= 1.94D-07 2.34D-05. 25 vectors produced by pass 5 Test12= 2.85D-14 1.00D-09 XBig12= 2.77D-11 3.02D-07. 2 vectors produced by pass 6 Test12= 2.85D-14 1.00D-09 XBig12= 1.01D-14 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 802 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 511.406 -21.003 323.513 1.278 5.937 166.060 861.363 -74.579 739.990 17.245 27.430 288.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13933.800S Sat Sep 2 20:27:43 2017 -24.28587 -18.82477 -18.77649 -18.76867 -18.73875 -14.07782 -14.01985 -14.00228 -10.04392 -10.01347 -10.00444 -9.99420 -9.97973 -9.97833 -9.97399 -9.97043 -9.96698 -9.96261 -9.95077 -9.95063 -9.94627 -9.94561 -9.94492 -9.94390 -9.93888 -9.92543 -9.92482 -9.92374 -9.91706 -9.91568 -9.91191 -9.88955 -1.11411 -1.02535 -0.96417 -0.96017 -0.93793 -0.91446 -0.88628 -0.84042 -0.80820 -0.79648 -0.76796 -0.74319 -0.74057 -0.72684 -0.72187 -0.69931 -0.68637 -0.67942 -0.65302 -0.64051 -0.63118 -0.60881 -0.58718 -0.57865 -0.56927 -0.56793 -0.55662 -0.52057 -0.51534 -0.51037 -0.50197 -0.49733 -0.47941 -0.47347 -0.46589 -0.46186 -0.45548 -0.44663 -0.44439 -0.43451 -0.43091 -0.41961 -0.41748 -0.41554 -0.40541 -0.40313 -0.39821 -0.39626 -0.39569 -0.39166 -0.38223 -0.38049 -0.37900 -0.37735 -0.37436 -0.37305 -0.36170 -0.35894 -0.35254 -0.34732 -0.34124 -0.33822 -0.33291 -0.33133 -0.32358 -0.32251 -0.31408 -0.31215 -0.31057 -0.29418 -0.28752 -0.28530 -0.27415 -0.26836 -0.24528 -0.24170 -0.23368 -0.23173 -0.22374 -0.21666 -0.20407 -0.20158 -0.11669 -0.08774 -0.06714 -0.05550 -0.04583 -0.02570 0.01361 0.02544 0.03298 0.03702 0.05247 0.05587 0.06839 0.06994 0.07500 0.08320 0.08887 0.09669 0.09992 0.10155 0.10590 0.11460 0.11690 0.11880 0.12129 0.12514 0.12646 0.13162 0.13668 0.14048 0.14369 0.14687 0.14967 0.15191 0.15680 0.16131 0.16385 0.16911 0.17533 0.17754 0.17824 0.18483 0.18686 0.19116 0.19282 0.19510 0.19684 0.19947 0.20068 0.20605 0.21389 0.21870 0.22235 0.22741 0.23122 0.23436 0.23724 0.24176 0.24874 0.25020 0.25562 0.26518 0.26735 0.27025 0.27843 0.28141 0.28717 0.29049 0.29286 0.29761 0.30088 0.30537 0.31005 0.31260 0.31730 0.32503 0.32740 0.33000 0.33258 0.33810 0.34261 0.34532 0.34644 0.35024 0.35446 0.35990 0.36191 0.36396 0.36934 0.37076 0.37418 0.38099 0.38329 0.38980 0.39418 0.39867 0.41064 0.41451 0.42618 0.42814 0.43235 0.43374 0.44102 0.45117 0.45294 0.45830 0.46792 0.47236 0.47764 0.48132 0.48441 0.48843 0.49519 0.51063 0.51275 0.51699 0.51819 0.53109 0.53298 0.54476 0.55490 0.55665 0.56362 0.57008 0.58011 0.59000 0.59443 0.59840 0.60751 0.61613 0.62378 0.62610 0.63968 0.65274 0.66089 0.66389 0.68058 0.68877 0.70521 0.71386 0.73074 0.73673 0.75389 0.76266 0.77071 0.78166 0.78838 0.79471 0.80630 0.81480 0.83224 0.84395 0.85106 0.85819 0.86143 0.87452 0.88496 0.88999 0.90007 0.90365 0.91019 0.91457 0.92268 0.93556 0.94049 0.94505 0.95023 0.96249 0.97587 0.97917 0.98606 1.00373 1.00488 1.01156 1.01986 1.02867 1.03963 1.05743 1.06643 1.06867 1.08303 1.08589 1.09368 1.10133 1.11658 1.11895 1.12539 1.12697 1.13338 1.14146 1.15067 1.15770 1.16599 1.17598 1.18375 1.20008 1.21186 1.22854 1.23282 1.25043 1.28672 1.29211 1.32091 1.32696 1.33906 1.35334 1.36543 1.41652 1.42749 1.43366 1.46971 1.50602 1.54490 1.66548 1.71330 1.75521 1.78192 1.92975 22.26924 22.39128 22.44571 22.46940 22.51772 22.54682 22.55722 22.56730 22.57115 22.58105 22.60429 22.60750 22.62052 22.63179 22.64341 22.65348 22.66993 22.68632 22.70365 22.71070 22.73685 22.77921 22.80364 22.83163 31.47217 31.49179 31.55422 41.48567 41.54557 41.56317 41.57450 52.98331 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 F O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.195840 -0.187135 -0.474157 -0.281537 -0.241324 -0.266084 0.033901 -0.550629 0.279284 0.199311 -0.292749 0.013184 -0.512585 -0.314119 -0.429865 0.428464 0.264781 -0.584446 0.448407 0.005628 -0.051499 0.003102 -0.480318 0.009714 0.117174 -0.465162 -0.393489 -0.590529 0.194337 0.155183 -0.825065 -0.702493 0.244332 0.262947 0.278657 0.238142 0.213295 0.237956 0.244498 0.319086 0.243927 0.288203 0.272961 0.278391 0.214233 0.240877 0.297106 0.234947 0.269315 0.238696 0.372562 0.233175 0.241078 0.222168 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.195840 -0.187135 -0.101595 -0.281537 -0.241324 -0.266084 0.033901 0.000723 0.279284 0.199311 -0.048417 0.013184 0.029019 -0.314119 0.021572 0.428464 0.264781 -0.101992 0.448407 0.005628 -0.051499 0.003102 -0.161232 0.009714 0.117174 0.066967 0.061622 -0.293423 0.194337 0.155183 -0.082106 -0.006072 0.00000 2.50830324e+00 8.16757502e-01 1.21180940e+00 5.11406316e+02 -2.10030093e+01 3.23512920e+02 1.27819831e+00 5.93689565e+00 1.66060040e+02 -4.7746 -0.0004 -0.0001 0.0006 1.6447 6.7497 25.2070 33.6728 51.8418 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1747 33.6629 51.8258 60.4535 68.7798 84.1209 91.3829 104.3308 116.8002 121.3715 131.0912 144.2792 170.1122 173.6740 178.4421 191.7174 209.1807 209.8990 229.3848 247.4013 254.8518 264.2995 273.4829 283.7766 291.4114 305.6593 314.3343 317.3994 330.3183 351.4765 362.2499 373.4085 392.2081 406.8288 411.1297 423.8867 459.5893 473.3196 506.5198 509.0883 527.0171 532.5382 540.4643 572.8036 580.7301 588.7499 603.5301 611.2515 638.9882 642.2900 663.0219 676.4596 688.2497 704.2569 713.4780 717.0632 741.0004 752.7394 772.4256 776.3217 784.7671 796.6937 810.9905 856.1567 875.8873 880.6569 885.6300 897.7508 907.6556 915.4532 955.8981 967.4792 972.3170 974.7959 982.1705 1004.7703 1034.5132 1041.1078 1054.8823 1056.7199 1062.3655 1071.6577 1094.1280 1098.9392 1105.8617 1119.8984 1131.4878 1144.5226 1156.5491 1159.9074 1168.0959 1179.5413 1192.1941 1205.6263 1212.6881 1220.2794 1233.6525 1271.3791 1275.7224 1280.7820 1299.6004 1306.7031 1310.2321 1328.5299 1330.9196 1347.4181 1349.3759 1354.9240 1364.8026 1381.2810 1392.0279 1394.4168 1403.5930 1420.0585 1432.7810 1443.1725 1451.3321 1454.5311 1462.6814 1465.3801 1468.9652 1474.6951 1476.6828 1483.6563 1485.9778 1505.5476 1539.7640 1559.7946 1571.7647 1609.2899 1617.3256 1633.5605 1640.4589 1644.4221 2955.0719 2982.9413 2991.0497 2992.1799 2996.6762 2998.5053 3004.4142 3021.1359 3035.7950 3037.9593 3051.1560 3057.6713 3075.6099 3084.8599 3098.0490 3104.2147 3116.6113 3191.5801 3212.6428 3442.4396 3446.7940 3572.6025 5.3366 5.9182 4.1582 4.0885 6.8439 5.3247 2.7918 3.3288 1.7272 1.9788 5.7828 3.5370 4.2471 5.6042 1.2938 2.7775 2.7967 2.0343 3.9839 2.8236 2.8680 6.0805 3.3750 2.9242 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