Gaussian 09 GINC-KIMIK2119 CBGUSER 000146600 EM64L-G09RevD.01 20-Jul-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 358.2390999999997 0 1 AuxInfo=1/0/N:15,28,12,13,25,22,26,10,11,18,19,27,7,17,14,24,16,21,23,9,20,8,6,4,5,2,3,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:53OOOOONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s7;s6;s6;s10;s11s12;s9;s7;s1s14;s9;s14;s16;s4s17;s2s18;s17;s3s19s21;s5s20;s22;s24s25;s2s3;s5;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s18;s19;s22;s25;s26;s27;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9597.inp" -scrdir="/scratch/" chk=000146600.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 000146600 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 21 22 22 24 25 25 26 27 27 28 28 28 8 16 21 27 23 27 20 50 24 28 8 10 11 8 9 15 29 30 14 17 31 12 32 33 13 34 35 13 36 37 38 39 16 18 40 41 42 19 20 22 21 43 23 44 24 23 25 45 26 26 46 47 48 49 51 52 53 1.4341 1.3708 1.3608 1.442 1.3609 1.4422 1.3636 0.9729 1.3621 1.4263 1.4553 1.4626 1.4626 1.5423 1.5511 1.5404 1.0965 1.0992 1.517 1.5278 1.1003 1.5216 1.0977 1.0946 1.5215 1.0929 1.0978 1.5257 1.0946 1.0964 1.0963 1.0947 1.4124 1.408 1.0955 1.0954 1.0945 1.4008 1.3909 1.3909 1.3796 1.0855 1.3785 1.085 1.395 1.3731 1.3947 1.0853 1.3949 1.3949 1.0862 1.0843 1.0961 1.0961 1.0954 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 21 23 20 24 8 8 10 8 8 8 9 9 15 1 1 1 6 6 7 7 7 7 14 14 17 6 6 6 12 12 32 6 6 6 13 13 34 10 10 10 13 13 36 11 11 11 12 12 38 9 9 16 7 7 7 40 40 41 1 1 14 9 9 20 14 14 21 16 16 23 4 4 17 2 2 18 17 17 25 3 3 19 5 5 20 22 22 26 24 24 25 2 2 2 3 3 48 5 5 5 51 51 52 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 16 27 27 50 28 10 11 11 9 15 29 15 29 29 6 7 30 7 30 30 14 17 31 17 31 31 12 32 33 32 33 33 13 34 35 34 35 35 13 36 37 36 37 37 12 38 39 38 39 39 16 18 18 40 41 42 41 42 42 14 19 19 20 22 22 21 43 43 23 44 44 17 24 24 18 23 23 25 45 45 19 21 21 20 26 26 26 46 46 25 47 47 3 48 49 48 49 49 51 52 53 52 53 53 116.5477 100.9828 100.9771 108.4175 117.0312 112.4521 112.4421 105.0476 111.5908 109.9742 110.9223 110.1249 109.8432 104.1356 111.7616 112.5275 104.4132 112.5679 108.0214 106.9935 110.7408 111.9424 107.4834 115.2379 104.4431 106.3212 102.9701 111.9013 112.518 109.6261 111.1254 108.6155 102.9207 114.1974 111.8244 109.8048 109.4501 108.4792 105.1632 111.5289 110.7998 111.7523 109.7173 107.8929 105.1542 110.9044 111.51 109.7316 111.7006 107.8572 121.2859 119.3703 119.3315 110.5821 110.5941 112.3299 107.4006 107.8525 107.897 123.8832 115.19 120.8877 120.465 118.9501 120.5848 118.4555 121.0429 120.5014 117.971 121.1238 120.9052 120.4846 119.8131 119.7022 125.9428 112.376 121.6806 119.7058 122.5799 117.7113 125.9583 112.3717 121.6694 120.5863 119.4142 119.9995 120.0084 119.9359 120.0556 119.9992 124.0792 115.9216 113.2918 108.6899 108.674 108.6862 108.6753 108.7368 111.6213 111.6268 107.108 112.3977 106.8509 106.8532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 8 8 27 27 21 21 21 27 27 23 23 23 50 50 28 28 24 24 24 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 9 9 9 15 15 15 29 29 29 8 8 8 15 15 15 29 29 29 8 8 8 9 9 9 29 29 29 7 7 17 17 31 31 7 7 14 14 31 31 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 9 9 18 18 9 9 16 16 1 1 14 14 9 9 22 22 9 9 20 20 14 14 43 43 16 16 44 44 4 4 17 17 2 2 18 18 17 17 45 45 5 5 20 20 22 22 46 46 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 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 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 8 8 8 16 16 21 21 27 27 27 23 23 27 27 27 20 20 24 24 28 28 28 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 6 7 30 14 19 18 23 3 48 49 19 21 2 48 49 17 24 20 26 51 52 53 1 7 30 1 7 30 12 32 33 12 32 33 13 34 35 13 34 35 1 6 30 1 6 30 1 6 30 14 17 31 14 17 31 14 17 31 40 41 42 40 41 42 40 41 42 16 18 16 18 16 18 20 22 20 22 20 22 13 36 37 13 36 37 13 36 37 12 38 39 12 38 39 12 38 39 11 38 39 11 38 39 11 38 39 1 19 1 19 21 43 21 43 23 44 23 44 4 24 4 24 25 45 25 45 2 23 2 23 3 21 3 21 5 26 5 26 3 19 3 19 26 46 26 46 25 47 25 47 24 47 24 47 83.4138 -44.3886 -160.0649 16.8505 -165.4108 179.8565 0.1376 -0.2469 120.6745 -121.1432 -179.8736 -0.1612 0.2556 -120.6679 121.1512 -179.9164 0.0477 179.9994 -0.0267 63.3763 -63.3543 -179.9919 54.4685 -177.7508 -59.8438 172.8026 -59.4167 58.4903 164.7369 47.0863 -75.5369 42.1335 -75.5171 161.8597 -164.8736 76.1668 -47.4939 -42.2637 -161.2233 75.1159 56.477 -70.8987 170.5899 -66.04 166.5843 48.0729 179.3055 51.9299 -66.5816 -39.355 90.7422 -152.8642 83.0756 -146.8272 -30.4336 -162.7977 -32.7005 83.6931 -176.8181 -57.979 62.634 59.803 178.6422 -60.7448 -57.9133 60.9258 -178.4611 13.3864 -165.3285 -114.9468 66.3382 128.8074 -49.9076 85.4471 -94.5819 -146.8198 33.1512 -31.6473 148.3237 -24.8776 -146.1877 93.6031 94.3653 -26.9447 -147.154 -145.5617 93.1282 -27.0811 25.2235 -93.3228 146.4548 147.2007 28.6544 -91.568 -93.823 147.6306 27.4083 -0.214 119.1178 -121.3205 120.95 -119.7183 -0.1566 -119.4202 -0.0884 119.4733 -0.8948 -178.5104 177.8206 0.205 179.0985 -0.7645 0.3582 -179.5048 -178.4672 1.5676 -0.6546 179.3802 -0.051 179.9848 179.9785 0.0143 -179.9854 -0.6228 -0.0144 179.3482 179.8326 -0.4728 -0.3036 179.391 -179.7588 0.5537 0.2065 -179.4811 0.0013 -179.9725 179.9657 -0.0081 0.0163 179.7428 -179.7163 0.0102 0.0083 179.9359 -179.385 0.5426 -179.972 0.0211 0.0021 179.9952 -0.0022 -179.9959 -179.9298 0.0766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 23871 NPrTT= 121941 LenC2= 20563 LenP2D= 63485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.63D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00077 0.00221 0.00285 0.00463 0.00499 0.00647 0.00805 0.01001 0.01267 0.01445 0.01574 0.01650 0.01671 0.02036 0.02139 0.02155 0.02159 0.02161 0.02165 0.02169 0.02178 0.02190 0.02197 0.02218 0.02222 0.02242 0.02278 0.02353 0.02370 0.02604 0.03347 0.03590 0.04266 0.04485 0.04597 0.04817 0.04857 0.05015 0.05172 0.05395 0.05434 0.05528 0.05597 0.05971 0.06024 0.06164 0.06281 0.06960 0.07106 0.07223 0.07635 0.08223 0.08305 0.08693 0.09202 0.09558 0.09781 0.10021 0.10667 0.11314 0.11479 0.11618 0.11853 0.14351 0.15037 0.15469 0.15877 0.15970 0.15991 0.15995 0.16001 0.16001 0.16004 0.16067 0.16087 0.16358 0.16516 0.18139 0.18573 0.20072 0.20611 0.20974 0.21741 0.22220 0.22804 0.23665 0.23968 0.24378 0.24717 0.24808 0.24809 0.24996 0.25546 0.26109 0.26519 0.27547 0.27905 0.28160 0.28492 0.29195 0.29799 0.30180 0.30453 0.31567 0.33367 0.33618 0.33764 0.33805 0.33934 0.33960 0.34009 0.34095 0.34135 0.34160 0.34168 0.34194 0.34203 0.34207 0.34264 0.34294 0.34315 0.34427 0.34584 0.34898 0.34987 0.35258 0.35355 0.35410 0.35476 0.35822 0.36324 0.37708 0.37895 0.38860 0.39639 0.41827 0.42045 0.43389 0.43691 0.45193 0.46475 0.46586 0.47165 0.47280 0.47803 0.47981 0.48723 0.49309 0.51907 0.52211 0.52683 0.53660 RFO step: Lambda=-9.67117734D-09. 1 2 3 0.00130438 0.00000224 0.00000000 0.00001027 0.00001012 0.00001012 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 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 2.80451 2.66651 2.69693 2.80201 2.68468 2.81228 2.65899 1.87981 2.67597 2.76357 2.76904 2.81784 2.81782 2.92100 2.96529 2.92175 2.08673 2.11585 2.88455 2.89872 2.09594 2.91969 2.11739 2.08071 2.93899 2.08221 2.11626 2.95687 2.08628 2.08527 2.08460 2.08674 2.68240 2.69719 2.08698 2.09000 2.08718 2.69119 2.66962 2.68090 2.62952 2.06746 2.62970 2.06287 2.68788 2.66805 2.66284 2.06592 2.65820 2.68005 2.06937 2.06799 2.07938 2.09361 2.09190 2.09172 2.07852 2.02306 1.82240 1.82288 1.88206 2.04990 1.99111 2.01664 1.83696 1.94538 1.91582 1.89604 1.93312 1.89094 1.88085 1.89167 1.92543 1.77228 1.99819 1.95132 1.91153 1.94296 1.97973 1.82515 1.98771 1.87552 1.83867 1.79944 1.93855 1.92833 1.93236 1.98458 1.88093 1.81837 1.93521 1.94020 1.95720 1.92422 1.88892 1.82494 1.94779 1.91732 1.96737 1.92357 1.88282 1.83679 1.92645 1.93475 1.92954 1.95631 1.88062 2.12145 2.08648 2.07442 1.91830 1.94194 1.94363 1.88486 1.89324 1.88005 2.14709 1.99646 2.13872 2.06549 2.16455 2.05309 2.06845 2.09751 2.11722 2.03623 2.09963 2.14733 2.08913 2.07837 2.11568 2.23829 1.92228 2.12188 2.11706 2.06424 2.10172 2.22911 1.92661 2.12662 1.96791 2.20901 2.10626 2.10838 2.09189 2.08292 2.06589 2.11643 2.10086 1.87877 1.90406 1.90619 1.90065 1.89820 1.97366 1.93614 1.93616 1.84252 1.91413 1.91617 1.91764 1.36535 -0.83509 -2.86075 0.32343 -2.86320 2.99602 -0.18677 0.29338 2.35325 -1.76472 -3.00833 0.17742 -0.29048 -2.35254 1.77279 3.10389 -0.03548 3.11101 -0.02608 1.08578 -1.04624 -3.12271 0.97859 3.13592 -0.96056 3.11145 -1.01440 1.17230 2.97585 0.90568 -1.18073 0.74720 -1.32297 2.87380 -2.87590 1.29844 -0.80368 -0.66277 -2.77161 1.40946 1.03439 -1.10474 2.97100 -1.11399 3.03007 0.82262 3.11663 0.97750 -1.22995 -0.70561 1.56350 -2.72564 1.43286 -2.58122 -0.58717 -2.79088 -0.52177 1.47228 -3.05810 -0.97115 1.12658 1.06950 -3.12674 -1.02900 -0.99609 1.09086 -3.09460 0.20079 -2.89627 -2.06414 1.12198 2.18959 -0.90748 1.29524 -1.85767 -2.74155 0.38872 -0.69069 2.43958 -0.52526 -2.65710 1.53861 1.54921 -0.58262 -2.67011 -2.61346 1.53788 -0.54960 0.31352 -1.76868 2.43215 2.40759 0.32539 -1.75697 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0.00171 0.00190 0.00177 0.00167 0.00186 0.00002 -0.00010 0.00007 0.00000 -0.00013 0.00005 -0.00001 -0.00013 0.00004 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00005 0.00006 0.00003 0.00004 0.00019 0.00024 0.00017 0.00022 0.00018 0.00023 -0.00246 -0.00257 -0.00270 -0.00247 -0.00258 -0.00271 -0.00233 -0.00244 -0.00257 -0.00323 -0.00363 -0.00364 -0.00324 -0.00365 -0.00366 -0.00330 -0.00370 -0.00371 0.00348 0.00397 0.00383 0.00370 0.00420 0.00406 0.00386 0.00435 0.00421 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00005 0.00000 -0.00001 0.00006 0.00003 0.00001 -0.00002 -0.00006 0.00000 -0.00001 0.00004 0.00022 -0.00001 0.00022 -0.00002 -0.00019 0.00003 -0.00018 0.00003 -0.00005 0.00000 -0.00002 0.00003 -0.00004 -0.00022 0.00016 -0.00002 0.00002 0.00004 -0.00003 -0.00002 0.00005 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 2.80446 2.66655 2.69686 2.80207 2.68463 2.81227 2.65900 1.87981 2.67597 2.76355 2.76911 2.81786 2.81798 2.92098 2.96529 2.92175 2.08674 2.11583 2.88454 2.89872 2.09594 2.91951 2.11740 2.08070 2.93918 2.08222 2.11621 2.95675 2.08627 2.08529 2.08460 2.08675 2.68239 2.69720 2.08698 2.09001 2.08718 2.69118 2.66961 2.68089 2.62952 2.06746 2.62970 2.06287 2.68787 2.66803 2.66283 2.06592 2.65820 2.68006 2.06937 2.06799 2.07942 2.09358 2.09190 2.09172 2.07853 2.02303 1.82256 1.82306 1.88206 2.04991 1.99117 2.01634 1.83707 1.94535 1.91583 1.89601 1.93314 1.89095 1.88086 1.89180 1.92548 1.77231 1.99809 1.95126 1.91151 1.94296 1.97971 1.82516 1.98771 1.87551 1.83869 1.79917 1.93865 1.92834 1.93239 1.98464 1.88099 1.81869 1.93503 1.94013 1.95722 1.92416 1.88890 1.82478 1.94804 1.91708 1.96743 1.92355 1.88292 1.83683 1.92677 1.93456 1.92973 1.95603 1.88056 2.12146 2.08648 2.07441 1.91829 1.94195 1.94363 1.88487 1.89324 1.88004 2.14709 1.99645 2.13873 2.06549 2.16455 2.05309 2.06844 2.09751 2.11722 2.03621 2.09964 2.14734 2.08913 2.07836 2.11568 2.23825 1.92233 2.12188 2.11706 2.06422 2.10173 2.22908 1.92664 2.12662 1.96790 2.20901 2.10627 2.10838 2.09189 2.08292 2.06588 2.11643 2.10087 1.87884 1.90403 1.90620 1.90063 1.89824 1.97360 1.93615 1.93616 1.84252 1.91413 1.91616 1.91763 1.36535 -0.83507 -2.86074 0.32338 -2.86321 2.99669 -0.18588 0.29199 2.35186 -1.76621 -3.00896 0.17659 -0.28910 -2.35117 1.77423 3.10387 -0.03547 3.11099 -0.02615 1.08577 -1.04625 -3.12271 0.97822 3.13564 -0.96101 3.11105 -1.01472 1.17182 2.97603 0.90592 -1.18064 0.74763 -1.32247 2.87415 -2.87409 1.30015 -0.80178 -0.66100 -2.76994 1.41131 1.03441 -1.10485 2.97107 -1.11399 3.02994 0.82267 3.11662 0.97736 -1.22991 -0.70563 1.56347 -2.72565 1.43286 -2.58123 -0.58716 -2.79084 -0.52175 1.47232 -3.05811 -0.97115 1.12658 1.06951 -3.12673 -1.02900 -0.99611 1.09084 -3.09461 0.20081 -2.89624 -2.06409 1.12204 2.18961 -0.90744 1.29543 -1.85743 -2.74137 0.38894 -0.69052 2.43980 -0.52772 -2.65966 1.53590 1.54674 -0.58520 -2.67282 -2.61580 1.53545 -0.55217 0.31029 -1.77231 2.42851 2.40434 0.32174 -1.76062 -1.77289 2.42770 0.34533 0.13304 2.21367 -1.97111 2.25223 -1.95032 0.14807 -1.92617 0.15446 2.25285 0.00576 -3.08722 3.10312 0.01014 3.08911 -0.05688 -0.00915 3.12805 -3.09848 0.04227 -0.00164 3.13911 -0.00859 3.13070 -3.13964 -0.00034 -3.13289 0.02851 -0.00250 -3.12428 3.09654 0.00010 -0.04060 -3.13704 -3.10089 -0.00781 0.04157 3.13466 0.00425 -3.14149 -3.13506 0.00238 0.00563 -3.09503 3.10945 0.00879 0.00336 -3.14125 3.12473 -0.01989 3.13527 -0.00308 -0.00155 -3.13990 -0.00127 3.13711 -3.13986 -0.00147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.009244 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.456573e-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 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 21 22 22 24 25 25 26 27 27 28 28 28 8 16 21 27 23 27 20 50 24 28 8 10 11 8 9 15 29 30 14 17 31 12 32 33 13 34 35 13 36 37 38 39 16 18 40 41 42 19 20 22 21 43 23 44 24 23 25 45 26 26 46 47 48 49 51 52 53 1.4841 1.4111 1.4272 1.4828 1.4207 1.4882 1.4071 0.9948 1.4161 1.4624 1.4653 1.4911 1.4911 1.5457 1.5692 1.5461 1.1043 1.1197 1.5264 1.5339 1.1091 1.545 1.1205 1.1011 1.5552 1.1019 1.1199 1.5647 1.104 1.1035 1.1031 1.1043 1.4195 1.4273 1.1044 1.106 1.1045 1.4241 1.4127 1.4187 1.3915 1.0941 1.3916 1.0916 1.4224 1.4119 1.4091 1.0932 1.4067 1.4182 1.0951 1.0943 1.1004 1.1079 1.107 1.1069 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 21 23 20 24 8 8 10 8 8 8 9 9 15 1 1 1 6 6 7 7 7 7 14 14 17 6 6 6 12 12 32 6 6 6 13 13 34 10 10 10 13 13 36 11 11 11 12 12 38 9 9 16 7 7 7 40 40 41 1 1 14 9 9 20 14 14 21 16 16 23 4 4 17 2 2 18 17 17 25 3 3 19 5 5 20 22 22 26 24 24 25 2 2 2 3 3 48 5 5 5 51 51 52 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 16 27 27 50 28 10 11 11 9 15 29 15 29 29 6 7 30 7 30 30 14 17 31 17 31 31 12 32 33 32 33 33 13 34 35 34 35 35 13 36 37 36 37 37 12 38 39 38 39 39 16 18 18 40 41 42 41 42 42 14 19 19 20 22 22 21 43 43 23 44 44 17 24 24 18 23 23 25 45 45 19 21 21 20 26 26 26 46 46 25 47 47 3 48 49 48 49 49 51 52 53 52 53 53 115.9125 104.4156 104.4435 107.8341 117.4507 114.0825 115.5448 105.2499 111.462 109.7682 108.635 110.7595 108.343 107.7649 108.385 110.3192 101.5439 114.488 111.8024 109.5225 111.3237 113.4299 104.5735 113.8873 107.4594 105.3481 103.1001 111.0707 110.4853 110.7161 113.7083 107.7696 104.1851 110.8796 111.1653 112.1396 110.2495 108.2271 104.5615 111.5999 109.8544 112.722 110.2126 107.8776 105.2404 110.3777 110.853 110.5547 112.0883 107.7516 121.55 119.5463 118.8556 109.9105 111.2651 111.3615 107.9946 108.4745 107.7187 123.0193 114.3887 122.5393 118.3438 124.0198 117.6334 118.5133 120.1785 121.3077 116.6671 120.2999 123.033 119.6981 119.0821 121.2198 128.2447 110.1387 121.5745 121.2988 118.272 120.4195 127.7187 110.3864 121.8461 112.7528 126.5669 120.6798 120.8011 119.8562 119.3424 118.3668 121.2623 120.3707 107.6459 109.0944 109.2168 108.8992 108.7587 113.0823 110.9325 110.934 105.5686 109.6718 109.7884 109.8725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 8 8 27 27 21 21 21 27 27 23 23 23 50 50 28 28 24 24 24 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 9 9 9 15 15 15 29 29 29 8 8 8 15 15 15 29 29 29 8 8 8 9 9 9 29 29 29 7 7 17 17 31 31 7 7 14 14 31 31 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 9 9 18 18 9 9 16 16 1 1 14 14 9 9 22 22 9 9 20 20 14 14 43 43 16 16 44 44 4 4 17 17 2 2 18 18 17 17 45 45 5 5 20 20 22 22 46 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 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 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 8 8 8 16 16 21 21 27 27 27 23 23 27 27 27 20 20 24 24 28 28 28 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 6 7 30 14 19 18 23 3 48 49 19 21 2 48 49 17 24 20 26 51 52 53 1 7 30 1 7 30 12 32 33 12 32 33 13 34 35 13 34 35 1 6 30 1 6 30 1 6 30 14 17 31 14 17 31 14 17 31 40 41 42 40 41 42 40 41 42 16 18 16 18 16 18 20 22 20 22 20 22 13 36 37 13 36 37 13 36 37 12 38 39 12 38 39 12 38 39 11 38 39 11 38 39 11 38 39 1 19 1 19 21 43 21 43 23 44 23 44 4 24 4 24 25 45 25 45 2 23 2 23 3 21 3 21 5 26 5 26 3 19 3 19 26 46 26 46 25 47 25 47 24 47 24 78.2287 -47.847 -163.9089 18.5314 -164.0491 171.659 -10.7009 16.8097 134.8312 -101.1113 -172.3643 10.1652 -16.6433 -134.7908 101.5733 177.84 -2.0328 178.2477 -1.4942 62.2104 -59.945 -178.9179 56.069 179.675 -55.0362 178.2731 -58.1208 67.1679 170.5035 51.8918 -67.651 42.8112 -75.8006 164.6567 -164.7771 74.3954 -46.0472 -37.974 -158.8015 80.7559 59.2662 -63.297 170.2256 -63.8267 173.6101 47.1327 178.5698 56.0065 -70.4709 -40.4285 89.5819 -156.1677 82.0967 -147.8929 -33.6425 -159.9054 -29.895 84.3555 -175.2162 -55.643 64.5483 61.2779 -179.1488 -58.9575 -57.0718 62.5015 -177.3073 11.5043 -165.9443 -118.2664 64.285 125.454 -51.9946 74.2121 -106.4367 -157.0791 22.2722 -39.5738 139.7774 -30.0951 -152.2403 88.1556 88.7635 -33.3818 -152.9858 -149.7405 88.1143 -31.4898 17.9632 -101.3377 139.352 137.9445 18.6435 -100.6667 -101.3902 139.3089 19.9987 7.4236 126.6066 -113.156 128.8311 -111.986 8.2514 -110.5827 8.6002 128.8376 0.3291 -176.883 177.7949 0.5828 176.9913 -3.261 -0.5263 179.2214 -177.5274 2.4244 -0.0939 179.8579 -0.4956 179.3744 -179.8886 -0.0186 -179.4981 1.6336 -0.1425 -179.0109 177.4058 0.0066 -2.3389 -179.7381 -177.6573 -0.4487 2.3923 179.6009 0.2467 -179.9943 -179.624 0.1349 0.3245 -177.3201 178.1492 0.5045 0.1912 -179.9828 179.0354 -1.1386 179.6353 -0.1789 -0.0879 -179.9022 -0.0721 179.7439 -179.899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.2390999999997 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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 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 1 -4.2599 0.2569 -1.3626 4.4799 -141.1170 -156.4505 -159.9218 -1.7436 0.9879 -2.2430 11.3795 -3.9541 -7.4254 -1.7436 0.9879 -2.2430 -70.2977 3.6910 -13.4866 -22.5282 114.5445 -41.5858 -1.3978 14.4470 -6.6896 4.9288 -6967.4899 -4159.3818 -1819.7608 -113.6466 33.2974 -53.0394 13.6497 -51.7598 -10.0001 -1738.3521 -1546.0506 -991.3196 -118.4207 -25.6635 -6.2348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2390999999997 AuxInfo=1/0/N:15,28,12,13,25,22,26,10,11,18,19,27,7,17,14,24,16,21,23,9,20,8,6,4,5,2,3,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:53OOOOONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s7;s6;s6;s10;s11s12;s9;s7;s1s14;s9;s14;s16;s4s17;s2s18;s17;s3s19s21;s5s20;s22;s24s25;s2s3;s5;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s18;s19;s22;s25;s26;s27;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2371245 0.1282410 0.1062759 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= 317 317 317 317 317 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23871 NPrTT= 121941 LenC2= 20469 LenP2D= 63013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.22D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 317 317 317 317 317 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1282.03244960715 -1282.13330075833 -0.100851151171 -1282.39606320181 -0.262762443480 -1282.41736883042 -0.021305628612 -1282.46922624691 -0.051857416488 -1282.47130456361 -0.002078316702 -1282.47148708459 -0.000182520978 -1282.47154231045 -0.000055225865 -1282.47154749817 -0.000005187723 -1282.47138513480 0.000162363376 -1282.47138621708 -0.000001082285 -1282.47138607201 0.000000145077 -1282.47138632565 -0.000000253645 -1282.47138633898 -0.000000013330 -1282.47138633927 -0.000000000291 -1282.47138633937 -0.000000000094 -1282.47138633951 -0.000000000145 -1282.47138634 17 1.278563987627e+03 -8.554608337363e+03 3.213621337246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1509908576. IVT= 349976 IEndB= 349976 NGot= 2818572288 MDV= 1326795893 LenX= 1326795893 LenY= 1326686552 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= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67597917e+00 1.01052756e-01 -5.36104972e-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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.002191433 -0.021059825 0.004115024 0.010891298 0.023977615 -0.007189947 0.022124451 -0.000686066 -0.008435622 0.009188148 -0.000009300 0.030292385 -0.013634694 0.013567596 0.039508058 0.010634138 0.013577339 0.003293030 0.007030910 0.006523017 0.012900232 -0.023832019 0.002918771 0.012236990 -0.003377265 0.004321065 0.004761458 0.005989952 -0.001257022 -0.013902232 -0.011927729 0.005428014 -0.006831224 0.002066735 -0.008304673 -0.015639545 -0.015904790 -0.002090273 -0.006612389 -0.010332563 -0.004701620 -0.001193321 0.001913241 -0.001470332 -0.000147559 0.003970201 0.020643697 -0.005048494 0.029130645 -0.009013853 0.007922931 -0.003587413 0.000391046 0.001791969 0.008697827 -0.009601296 -0.001834124 -0.000631455 -0.002731461 -0.011239402 -0.047343759 -0.003216443 0.018706277 -0.001435119 0.001449532 -0.020192815 -0.021213557 -0.042276633 0.014327761 0.002596264 -0.007992164 -0.037889703 0.004482464 -0.003775266 -0.006019907 0.004617115 -0.005920551 -0.016214737 0.054525055 0.040410082 -0.026777372 -0.019615730 0.010379733 0.002634680 -0.004345796 -0.002018471 -0.006297992 0.004734349 -0.011635538 0.009117690 -0.004599473 0.000848474 0.006571720 0.004207464 -0.009495928 0.009721743 0.005871065 0.002122816 0.002483707 0.001115916 0.007057925 0.004108597 -0.000313162 -0.008593011 0.012265562 0.001556084 -0.005899209 -0.002763498 0.002354523 0.000681574 -0.004458423 -0.003123514 0.003908112 -0.000640803 -0.005981883 -0.003180819 0.000951954 -0.003052726 0.004703937 0.002080763 -0.000196536 -0.006597838 0.003740770 0.006968818 0.000667642 -0.000427363 -0.004231159 0.004086988 0.000484668 0.001260350 -0.005294629 0.000043766 0.005473679 -0.002938512 0.005534623 0.000107987 -0.000806660 -0.006182049 -0.006878621 0.003728515 0.000915407 -0.000237504 0.000558024 -0.007530068 0.004823726 0.002260510 0.005222379 -0.014761108 0.008951210 0.006776431 0.000328363 -0.005447163 -0.007058397 0.003490660 0.000877661 -0.008150487 -0.001785287 0.001973660 0.006166898 0.054525055 0.012362490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1282.51406835649 -1282.51431602958 -0.000247673090 -1282.51451588652 -0.000199856946 -1282.51451551782 0.000000368706 -1282.51451692265 -0.000001404831 -1282.51451715754 -0.000000234888 -1282.51451726216 -0.000000104629 -1282.51451726568 -0.000000003513 -1282.51451726586 -0.000000000184 -1282.51451726593 -0.000000000072 -1282.51451726598 -0.000000000041 -1282.51451727 11 1.276361356586e+03 -8.482980966869e+03 3.179385886928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1509908576. IVT= 349976 IEndB= 349976 NGot= 2818572288 MDV= 1326795893 LenX= 1326795893 LenY= 1326686552 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= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806790 -18.800305 -18.797661 -18.786607 -18.774840 -13.984610 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41.533287 41.536174 41.552550 41.560874 41.616139 29.117060 29.116482 29.116526 29.116916 29.115504 22.047616 15.959616 15.959636 15.954854 15.958522 15.953825 15.953745 15.953493 15.955381 15.957950 15.956325 15.953609 15.954784 15.957842 15.953935 15.956798 15.953766 15.953484 15.955607 15.954075 15.958044 15.957892 15.956232 2.303498 2.464214 2.444211 2.648313 2.814045 1.762333 1.572008 1.599535 1.471626 1.591248 1.677691 1.595277 1.676313 1.758709 1.457933 1.685074 1.657599 1.634975 1.778923 1.618149 1.589858 1.695280 1.577086 1.510047 1.502580 1.648302 1.614512 1.435606 1.568352 1.322719 1.233951 1.346008 1.212278 1.378772 1.176445 1.379050 1.409045 1.450544 1.487116 1.384134 1.350860 1.371035 1.211410 1.396365 1.249411 1.424677 1.234254 1.280743 1.383797 1.420111 1.320380 1.354754 1.779184 1.637321 2.288011 1.604650 1.636131 1.603023 1.611664 1.865328 2.076166 1.859764 1.410257 1.456943 1.649289 1.374530 1.213736 1.917062 1.832681 1.565479 1.570252 1.780309 1.810550 1.847672 1.532180 1.568039 1.666601 1.864974 1.904263 2.149936 2.408727 2.104302 1.663931 1.450324 1.177750 1.696026 1.385849 1.513690 1.285204 1.578387 1.507349 1.284949 1.546967 1.287399 1.483275 1.290497 1.514883 1.484408 1.240309 1.483302 1.353096 1.722328 1.170165 1.392509 1.337101 1.478414 1.405360 1.476405 1.677451 1.512413 1.507273 1.664414 1.652129 1.622683 1.494870 2.125913 1.725833 1.617358 1.268177 1.563123 1.521692 1.863428 1.621328 1.837881 1.535614 1.491153 1.715983 1.608300 1.341363 1.286567 1.593182 1.431706 1.325813 1.538680 1.695484 1.483195 1.795518 1.832116 1.406312 1.801995 1.727941 1.801815 1.537829 1.481856 1.490171 1.320908 1.504993 1.577291 1.691239 1.822890 1.678767 1.688226 1.977755 1.805349 2.248536 1.804241 1.785690 2.290343 1.996534 2.158226 1.951981 2.334917 2.170168 1.938557 2.272113 1.987813 1.980502 2.167886 1.867558 2.536906 2.206362 1.977622 2.155625 2.216389 2.036036 1.984868 2.060653 1.870322 2.017695 2.011322 1.878927 2.185341 1.918860 2.185763 2.293461 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57.387131 57.384745 80.073406 105.845081 105.844487 105.840755 105.838300 105.839211 1.276361356586D+03 PT26345.500S 2017-07-20T19:41:10.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 1.13223 0.85940 0.93780 0.90343 1.06170 1.11483 1.29604 0.22159 0.25953 0.44160 1.13232 0.85928 0.95235 0.89436 1.02659 1.13100 1.29134 0.18512 0.33613 0.41343 1.13233 0.85927 0.95334 0.89212 1.12376 1.02730 1.29642 0.31055 0.19977 0.42446 1.13221 0.85952 0.94346 0.88480 1.15387 1.25825 1.07880 0.33960 0.45925 0.31647 1.13214 0.85957 0.92986 0.88193 1.04568 1.26242 1.18020 0.20540 0.42169 0.37070 1.15939 0.83072 0.83448 0.76841 0.90632 1.11313 1.01126 0.04283 0.26920 0.14619 1.17427 0.81396 0.72058 0.59733 0.92556 0.85138 0.86264 0.17628 0.00880 0.01931 1.17441 0.81392 0.74568 0.57529 0.71967 0.96072 0.86784 0.03967 0.18819 0.07022 1.17421 0.81387 0.71542 0.68794 0.85956 0.89616 0.90932 -0.00796 0.12987 0.07319 1.17428 0.81412 0.73512 0.59524 0.92933 0.84374 0.88691 0.13414 0.13000 0.10889 1.17427 0.81412 0.73383 0.61112 0.80976 0.93746 0.91674 0.06923 0.18239 0.11876 1.17424 0.81421 0.72625 0.59736 0.85090 0.92679 0.90854 0.07055 0.22236 0.16849 1.17424 0.81418 0.72562 0.60816 0.89845 0.91735 0.87090 0.14507 0.21242 0.11446 1.17425 0.81384 0.74098 0.40204 0.89487 0.90326 0.82955 -0.04858 -0.26724 0.19659 1.17421 0.81424 0.72370 0.70895 0.92886 0.92583 0.87087 0.22967 0.23599 0.15566 1.17431 0.81382 0.76471 0.31353 0.93123 0.80954 0.84133 -0.06157 0.05162 0.16345 1.17429 0.81379 0.75006 0.37978 0.87563 0.82410 0.92819 -0.09315 0.14666 -0.16219 1.17424 0.81401 0.74120 0.56339 0.90137 0.94364 0.82156 0.14887 0.21303 0.22207 1.17419 0.81407 0.73782 0.55896 0.91448 0.93051 0.84062 0.18766 0.15418 0.24636 1.17424 0.81376 0.76263 0.32897 0.95304 0.88005 0.77586 0.14632 0.17963 0.06672 1.17421 0.81386 0.76967 0.26676 0.94775 0.80302 0.88716 -0.00786 0.03079 0.16959 1.17432 0.81391 0.75496 0.51679 0.92174 0.80254 0.91732 0.15748 0.18498 0.03139 1.17424 0.81387 0.77306 0.26626 0.78197 0.98745 0.85953 0.01606 -0.02424 0.16580 1.17425 0.81387 0.76543 0.27185 0.80962 0.84701 0.95028 0.01214 0.17083 -0.01579 1.17433 0.81406 0.74704 0.54009 0.89359 0.80711 0.93870 0.03537 0.21113 0.16031 1.17426 0.81404 0.74476 0.53227 0.92015 0.83627 0.90902 0.13877 0.23392 0.09063 1.17445 0.81398 0.77261 0.59842 0.82597 0.72381 1.00796 0.08297 0.06243 0.19798 1.17428 0.81428 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113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 1.13234 0.85931 0.94324 0.91879 1.04018 1.11080 1.27648 0.24142 0.29459 0.44428 1.13242 0.85925 0.95332 0.91311 0.97447 1.14537 1.28385 0.18581 0.38120 0.44050 1.13242 0.85925 0.95414 0.91130 1.10375 1.01970 1.27978 0.33353 0.23393 0.43979 1.13229 0.85946 0.94488 0.90582 1.14003 1.26965 1.04789 0.34099 0.48799 0.31950 1.13228 0.85946 0.93563 0.90578 1.01253 1.27120 1.15620 0.21851 0.44746 0.39714 1.15944 0.83075 0.83241 0.78435 0.90641 1.09674 1.00323 0.07405 0.27076 0.17144 1.17430 0.81397 0.72065 0.61099 0.92563 0.83893 0.85955 0.17559 0.00074 0.02038 1.17452 0.81391 0.74737 0.58958 0.69690 0.94943 0.85993 0.05261 0.16431 0.05936 1.17425 0.81389 0.71565 0.69615 0.85430 0.89580 0.89742 -0.00872 0.13051 0.04262 1.17436 0.81415 0.73388 0.61785 0.92918 0.82485 0.86895 0.15748 0.10867 0.09314 1.17435 0.81415 0.73205 0.63876 0.78517 0.93998 0.89934 0.06627 0.19342 0.12514 1.17431 0.81423 0.72549 0.62456 0.84087 0.92099 0.89271 0.08618 0.21590 0.15714 1.17431 0.81422 0.72482 0.62872 0.88349 0.90666 0.86257 0.14408 0.19411 0.12060 1.17428 0.81387 0.73959 0.43154 0.88996 0.88954 0.83066 -0.04458 -0.24110 0.19565 1.17423 0.81427 0.72228 0.72063 0.92387 0.92206 0.86504 0.22375 0.23517 0.15501 1.17440 0.81383 0.76244 0.37722 0.91320 0.80599 0.82226 -0.05767 0.04642 0.16005 1.17436 0.81382 0.75040 0.41618 0.87206 0.80362 0.91942 -0.10631 0.19313 -0.18359 1.17429 0.81402 0.74184 0.57102 0.89638 0.93228 0.81593 0.12476 0.21237 0.22600 1.17424 0.81410 0.73915 0.57042 0.90226 0.92566 0.83246 0.18328 0.15303 0.24451 1.17435 0.81377 0.75921 0.40600 0.94469 0.85976 0.75452 0.12092 0.20169 0.05047 1.17434 0.81393 0.76399 0.34109 0.92411 0.79520 0.85382 -0.01456 0.02725 0.16904 1.17436 0.81397 0.75231 0.54801 0.92462 0.78731 0.90691 0.14734 0.20653 0.04478 1.17437 0.81392 0.76908 0.33403 0.76336 0.96198 0.83895 0.01977 -0.04358 0.16164 1.17437 0.81388 0.76399 0.33067 0.78542 0.84310 0.92668 -0.00179 0.19293 -0.04666 1.17437 0.81413 0.74778 0.54404 0.88535 0.79487 0.93688 0.00715 0.22554 0.14517 1.17431 0.81410 0.74401 0.54884 0.91748 0.82267 0.89769 0.12447 0.25280 0.07255 1.17462 0.81399 0.77618 0.61694 0.77975 0.69307 1.02036 0.06241 0.05817 0.21142 1.17436 0.81431 0.74885 0.68464 0.79041 0.94162 0.89941 0.11682 0.17836 0.17330 0.51691 0.22304 0.51398 0.27806 0.50914 0.25524 0.51256 0.31228 0.51598 0.23959 0.51722 0.23990 0.51383 0.29551 0.51472 0.28103 0.51566 0.25703 0.51560 0.25076 0.51557 0.27580 0.51040 0.26239 0.51127 0.27933 0.51004 0.24808 0.51100 0.22003 0.50770 0.22054 0.51301 0.22737 0.51617 0.26062 0.51494 0.24507 0.51531 0.24741 0.51451 0.25911 0.47050 0.14601 0.51157 0.26331 0.51127 0.26139 0.51298 0.24505 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 O O O O O N C C C C C C C C C C C C C C C C C C C C C C 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 -0.261438 -0.269302 -0.267571 -0.448494 -0.336198 -0.129575 -0.140726 -0.107926 -0.211871 -0.322515 -0.368626 -0.452381 -0.453579 0.320596 -0.756316 0.181867 0.346918 -0.508877 -0.539112 -0.085372 0.151784 -0.306150 0.206454 0.217401 -0.275292 -0.368920 -0.206901 -0.522087 0.260049 0.207968 0.235615 0.175155 0.244427 0.242873 0.190661 0.204252 0.227314 0.233636 0.208629 0.227213 0.209396 0.241882 0.268977 0.271757 0.259619 0.223207 0.239994 0.237274 0.226386 0.383492 0.225118 0.227343 0.241975 0.00000 -1.87330160e+00 2.38623110e-01 -3.84337536e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7615 0.6065 -0.9769 4.8983 -136.4158 -157.1905 -161.2174 -2.3926 1.9522 -0.8485 15.1921 -5.5826 -9.6095 -2.3926 1.9522 -0.8485 -83.8052 15.1372 -2.1830 -22.5577 137.6719 -30.2166 -3.7859 16.7144 0.7072 4.6226 -7027.4358 -3962.5809 -1930.6703 -55.4997 50.5378 6.3003 61.2895 21.5862 10.3555 -1742.1183 -1641.4203 -985.7124 -91.7515 -0.4953 19.5259 0 -1282.5145173 3.76E-9 6.771E-6 11.2949448,-4.150534,-7.1444108,-1.7788651,1.4514282,-0.6308157 C01 [X(C22H25N1O5)] -1.8733016 0.2386231 -0.3843375 @ 0.000006812 -0.000016408 0.000008768 -0.000010395 -0.000012527 0.000011599 -0.000014179 0.000001089 0.000004293 0.000003082 -0.000000847 0.000010084 -0.000001461 0.000003313 -0.000000629 0.000000138 0.000023226 -0.000024193 -0.000001326 -0.000005399 -0.000004256 0.000003106 0.000004571 0.000002155 0.000005480 -0.000005621 0.000001216 -0.000004958 -0.000014497 -0.000012846 -0.000018024 -0.000015968 0.000007320 -0.000001720 0.000002180 0.000000548 -0.000004427 0.000010373 -0.000007566 -0.000002193 -0.000005173 0.000003477 0.000000529 -0.000008618 0.000000836 0.000000741 0.000008122 -0.000007078 -0.000001606 0.000000699 0.000000385 0.000004916 0.000001205 0.000001249 -0.000000085 -0.000007133 -0.000004698 0.000003149 -0.000003274 -0.000002463 0.000005933 0.000001752 -0.000003792 -0.000004637 0.000004314 -0.000002168 0.000004713 -0.000000191 -0.000006531 -0.000000811 0.000008564 0.000008738 -0.000000018 0.000003890 0.000005268 0.000001248 0.000004926 0.000004628 0.000013315 -0.000006270 0.000003403 0.000011574 0.000000021 0.000018448 0.000001608 -0.000003995 0.000000894 -0.000001115 -0.000001985 -0.000012944 0.000004285 -0.000004284 0.000002847 -0.000005402 -0.000000525 -0.000007021 -0.000005664 -0.000000096 -0.000004669 0.000002240 -0.000000990 -0.000003016 0.000002358 0.000000442 -0.000006293 -0.000003910 0.000010263 -0.000012652 -0.000004230 0.000009237 -0.000005343 -0.000001879 0.000006895 -0.000003570 -0.000006968 0.000008600 -0.000005164 0.000002524 -0.000009309 -0.000000022 0.000002030 -0.000008589 -0.000002714 0.000002243 -0.000009040 -0.000002604 0.000002410 -0.000002189 0.000004489 -0.000001176 -0.000003722 -0.000006685 -0.000000330 0.000001624 0.000002583 -0.000001864 0.000007103 0.000003837 0.000000221 0.000008770 0.000007856 0.000000798 -0.000000653 0.000001297 0.000005034 -0.000002607 -0.000003920 0.000000803 0.000000020 0.000007932 -0.000000182 0.000007469 0.000007388 0.000003411 0.000007579 0.000010237 0.000003860 0.000003663 0.000011063 358.2390999999997 AuxInfo=1/0/N:15,28,12,13,25,22,26,10,11,18,19,27,7,17,14,24,16,21,23,9,20,8,6,4,5,2,3,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:53OOOOONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s7;s6;s6;s10;s11s12;s9;s7;s1s14;s9;s14;s16;s4s17;s2s18;s17;s3s19s21;s5s20;s22;s24s25;s2s3;s5;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s18;s19;s22;s25;s26;s27;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000146600 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H25NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.2390999999997 0 1 AuxInfo=1/0/N:15,28,12,13,25,22,26,10,11,18,19,27,7,17,14,24,16,21,23,9,20,8,6,4,5,2,3,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:53OOOOONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s7;s6;s6;s10;s11s12;s9;s7;s1s14;s9;s14;s16;s4s17;s2s18;s17;s3s19s21;s5s20;s22;s24s25;s2s3;s5;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s18;s19;s22;s25;s26;s27;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22335.inp" -scrdir="/scratch/" chk=000146600-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 000146600 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000039 0.057704 0.011625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.586252e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2744.7192105815 330 772 330 102 102 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 53 53 53 1.00e+00 60 F C22H25NO5 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 0 358.2390999999997 AuxInfo=1/0/N:15,28,12,13,25,22,26,10,11,18,19,27,7,17,14,24,16,21,23,9,20,8,6,4,5,2,3,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3/rA:53OOOOONCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s7;s6;s6;s10;s11s12;s9;s7;s1s14;s9;s14;s16;s4s17;s2s18;s17;s3s19s21;s5s20;s22;s24s25;s2s3;s5;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s18;s19;s22;s25;s26;s27;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2371245 0.1282410 0.1062759 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= 23871 NPrTT= 121941 LenC2= 20469 LenP2D= 63013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.22D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 317 317 317 317 317 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1282.11659361359 -1282.19527053480 -0.078676921217 -1282.44186272078 -0.246592185977 -1282.46251274852 -0.020650027740 -1282.51137000785 -0.048857259328 -1282.51399580946 -0.002625801615 -1282.51419826651 -0.000202457053 -1282.51424352035 -0.000045253834 -1282.51425073643 -0.000007216084 -1282.51446016511 -0.000209428681 -1282.51446079976 -0.000000634643 -1282.51446079174 0.000000008013 -1282.51446102391 -0.000000232165 -1282.51446104408 -0.000000020172 -1282.51446104462 -0.000000000537 -1282.51446104476 -0.000000000146 -1282.51446104478 -0.000000000011 -1282.51446104 17 1.276361559240e+03 -8.482981302201e+03 3.179386071335e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1509909124. IVT= 350524 IEndB= 350524 NGot= 2818572288 MDV= 1326795345 LenX= 1326795345 LenY= 1326686004 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= 54615 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 2818571424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1509574223. 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= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 5.20D+02 8.57D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 1.42D+02 2.69D+00. 159 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 6.45D-01 6.80D-02. 159 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 6.50D-04 2.02D-03. 105 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 8.95D-08 2.29D-05. 10 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 8.53D-12 2.52D-07. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 3.60D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 754 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.634 -2.716 234.740 11.886 9.001 219.282 540.824 -29.963 418.446 51.711 28.825 421.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7225.300S 2017-07-20T19:56:25.000+02:00 -18.80679 -18.80030 -18.79766 -18.78660 -18.77484 -13.98460 -10.00757 -9.97163 -9.96400 -9.96246 -9.95922 -9.95856 -9.95320 -9.95282 -9.91186 -9.90846 -9.90797 -9.90772 -9.90757 -9.90586 -9.90294 -9.90252 -9.90083 -9.89848 -9.89125 -9.88885 -9.88780 -9.87525 -1.01593 -0.98577 -0.95786 -0.95689 -0.93189 -0.84100 -0.78203 -0.77228 -0.74095 -0.70705 -0.68598 -0.67914 -0.67582 -0.67458 -0.64692 -0.63560 -0.62432 -0.60608 -0.58339 -0.55788 -0.55740 -0.54728 -0.53506 -0.52090 -0.51281 -0.49680 -0.49354 -0.47078 -0.46263 -0.45631 -0.45297 -0.44484 -0.43666 -0.42690 -0.42328 -0.41511 -0.41262 -0.40328 -0.39921 -0.39510 -0.39118 -0.38647 -0.37679 -0.37239 -0.36363 -0.35490 -0.34828 -0.34568 -0.34220 -0.33852 -0.33250 -0.32539 -0.32209 -0.31724 -0.31464 -0.31199 -0.30491 -0.29965 -0.29832 -0.29646 -0.29436 -0.29383 -0.29142 -0.28817 -0.27927 -0.27200 -0.27128 -0.25475 -0.23188 -0.20765 -0.19838 -0.18298 -0.16790 -0.16006 -0.03114 -0.02938 -0.01723 -0.00703 0.01518 0.03745 0.06038 0.06591 0.07632 0.07743 0.08239 0.08617 0.09432 0.09846 0.10200 0.10435 0.10633 0.11088 0.11469 0.11575 0.12135 0.12800 0.13538 0.13935 0.14219 0.14514 0.14850 0.15170 0.15916 0.15998 0.16334 0.16568 0.16858 0.17087 0.17321 0.17857 0.18512 0.18590 0.18795 0.19641 0.20128 0.20373 0.21421 0.21680 0.22348 0.22726 0.23053 0.23583 0.23726 0.24164 0.24490 0.24860 0.25343 0.25453 0.25710 0.25798 0.26804 0.27453 0.27882 0.27995 0.28641 0.29002 0.29095 0.29478 0.29961 0.30095 0.31135 0.31644 0.32135 0.32468 0.33052 0.33505 0.33842 0.34498 0.35403 0.36734 0.36859 0.37116 0.37465 0.37676 0.38406 0.38630 0.38993 0.39733 0.40023 0.40331 0.40983 0.41652 0.42176 0.42519 0.42817 0.43711 0.43937 0.44403 0.44850 0.45106 0.45896 0.46234 0.47133 0.47492 0.47988 0.49050 0.49343 0.50568 0.51166 0.51262 0.52310 0.53428 0.54147 0.54344 0.54834 0.57102 0.59135 0.59538 0.60197 0.61292 0.62146 0.62429 0.63163 0.63881 0.65729 0.67010 0.68589 0.70006 0.70488 0.71490 0.73313 0.73931 0.74204 0.74660 0.76968 0.77366 0.79331 0.79706 0.80464 0.82113 0.83103 0.83627 0.84098 0.84976 0.85965 0.86725 0.89257 0.91838 0.92026 0.93635 0.94489 0.94820 0.95630 0.97288 0.97680 0.98244 0.99160 1.00269 1.00569 1.01716 1.01972 1.03585 1.03981 1.04732 1.05717 1.06830 1.07415 1.07668 1.08254 1.09248 1.09520 1.10308 1.11312 1.12540 1.12625 1.13747 1.15381 1.15779 1.16891 1.17659 1.19597 1.20338 1.22113 1.23261 1.25461 1.26838 1.28239 1.28905 1.30051 1.33038 1.34398 1.36607 1.39133 1.41761 1.44694 1.50523 1.52849 1.55085 1.63346 1.73931 1.76309 1.78246 1.80117 1.88887 22.29268 22.38630 22.46736 22.49390 22.50273 22.54416 22.56714 22.56924 22.58689 22.59807 22.62295 22.63639 22.65231 22.67429 22.68990 22.69669 22.69993 22.72182 22.73562 22.76365 22.80092 22.80985 31.57592 41.53329 41.53618 41.55255 41.56088 41.61614 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 O O O O O N C C C C C C C C C C C C C C C C C C C C C C 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 -0.261515 -0.269321 -0.267616 -0.448491 -0.336188 -0.129620 -0.141005 -0.107512 -0.211735 -0.322550 -0.368679 -0.452440 -0.453520 0.320510 -0.756332 0.181931 0.346897 -0.508887 -0.538982 -0.085356 0.151724 -0.306252 0.206519 0.217444 -0.275320 -0.368924 -0.206813 -0.522061 0.260066 0.207913 0.235594 0.175119 0.244429 0.242898 0.190657 0.204264 0.227334 0.233620 0.208623 0.227232 0.209400 0.241883 0.268956 0.271707 0.259689 0.223221 0.239962 0.237255 0.226371 0.383488 0.225110 0.227331 0.241971 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 O O O O O N C C C C C C C C C C C C C C C C C C C C C C -0.261515 -0.269321 -0.267616 -0.065003 -0.336188 -0.129620 0.119061 0.100401 0.023859 0.096998 0.064876 -0.020842 -0.011277 0.320510 -0.077817 0.181931 0.346897 -0.239932 -0.267275 -0.085356 0.151724 -0.046563 0.206519 0.217444 -0.052099 -0.128963 0.256813 0.172351 0.00000 1.86920837e+00 -1.82316600e-01 -4.31683873e-01 3.23634430e+02 -2.71621362e+00 2.34739960e+02 1.18861017e+01 9.00123270e+00 2.19281608e+02 -8.1133 -1.4456 -0.0006 0.0004 0.0006 9.8135 21.4930 29.4372 41.1283 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2660 29.4194 41.0885 44.8385 50.4365 63.4770 84.9730 95.5603 102.2262 113.4182 129.2961 148.1726 157.8851 169.9874 180.9855 200.4850 205.0118 214.3132 243.9142 253.0533 260.1506 270.9925 294.0804 311.0562 318.0707 334.1995 358.6196 382.4371 399.0789 427.2116 445.7434 462.1302 498.9731 502.7117 527.7972 543.7758 556.2269 567.5069 583.4845 616.7577 625.3246 640.6936 660.5700 675.4230 696.0963 712.5905 716.6881 721.0149 745.1913 766.2208 779.7640 782.9651 808.8000 829.3255 837.4963 850.7927 853.8228 867.2696 874.1874 881.8848 885.5232 899.1103 904.6084 919.9317 956.2204 964.3474 970.9118 973.6235 984.2806 998.2554 1043.9445 1054.1301 1066.7883 1073.3057 1073.8608 1087.4171 1095.0461 1116.9121 1117.2440 1125.3341 1134.1165 1142.0038 1151.0866 1155.5061 1174.4362 1175.2435 1182.5701 1190.2909 1198.6531 1204.3883 1217.4902 1222.8555 1232.7318 1245.6458 1250.9389 1261.0734 1267.0000 1285.2899 1291.3716 1300.3133 1315.9430 1320.4611 1330.0674 1340.4361 1347.6038 1359.4845 1364.6616 1390.7993 1406.8907 1410.2053 1427.2195 1434.3665 1460.9841 1463.9703 1465.8835 1466.2360 1469.3031 1476.7532 1477.5327 1478.1689 1481.3357 1482.0727 1484.0745 1495.7864 1594.9930 1621.2239 1624.8217 1631.1527 2846.5562 2855.4980 2868.5483 2965.1991 2977.7889 2982.2749 2984.4757 3010.5318 3024.2057 3035.3035 3054.3947 3054.6888 3067.5897 3075.1668 3077.9333 3088.8301 3092.2734 3108.9479 3126.1066 3136.4920 3159.5485 3160.1964 3174.6535 3190.2709 3503.0949 4.6505 4.4086 2.0461 4.9013 4.4414 3.8365 4.5103 2.9239 2.3128 3.1803 3.6770 4.7583 4.0687 4.0956 5.1352 1.4089 1.3753 2.3909 4.2601 3.7052 4.0325 2.7866 3.3007 3.3501 7.4442 4.1827 5.9828 4.3214 4.8718 4.0780 3.8535 6.2250 5.3703 1.1721 4.9281 3.8634 5.5715 4.9333 5.5061 5.1276 2.6463 8.7198 3.5511 8.9536 4.6392 6.7846 4.0731 3.6111 2.4592 1.8325 2.7963 2.5250 5.5737 3.0981 3.9713 1.5874 1.7662 1.9612 2.8218 1.6778 1.9763 3.4711 2.5472 3.7744 1.3486 2.2040 1.5526 4.5779 1.8816 2.7327 4.8624 2.9984 2.6587 2.1283 1.5092 2.4509 1.7782 1.9119 1.2687 1.8663 1.3081 2.6306 1.4185 2.2235 2.0812 1.5234 2.1167 1.3344 1.3278 1.4541 1.8173 1.6072 1.5003 1.3280 2.3211 3.2218 2.0068 1.1946 1.3250 1.2311 1.2931 1.3995 1.5068 1.5542 1.4323 1.2954 1.4629 1.2117 4.8467 4.8728 6.2547 1.3391 2.1877 1.0543 1.0994 2.2784 1.7763 1.0541 1.0603 1.0784 1.1812 1.2865 1.4104 1.1045 7.1163 6.8866 9.3676 8.4420 1.0716 1.0755 1.0785 1.0324 1.0820 1.0360 1.0632 1.0588 1.0628 1.0846 1.0935 1.1028 1.1002 1.0985 1.0917 1.1000 1.1040 1.1071 1.1000 1.0865 1.0925 1.0926 1.0967 1.0933 1.0644 0.0012 0.0022 0.0020 0.0058 0.0067 0.0091 0.0192 0.0157 0.0142 0.0241 0.0362 0.0616 0.0598 0.0697 0.0991 0.0334 0.0341 0.0647 0.1493 0.1398 0.1608 0.1206 0.1682 0.1910 0.4437 0.2752 0.4533 0.3724 0.4571 0.4385 0.4511 0.7833 0.7878 0.1745 0.8088 0.6731 1.0156 0.9361 1.1045 1.1492 0.6097 2.1089 0.9130 2.4066 1.3244 2.0298 1.2327 1.1061 0.8046 0.6339 1.0018 0.9120 2.1482 1.2554 1.6411 0.6770 0.7586 0.8691 1.2705 0.7688 0.9131 1.6533 1.2281 1.8819 0.7265 1.2076 0.8623 2.5568 1.0741 1.6044 3.1221 1.9630 1.7827 1.4446 1.0254 1.7075 1.2563 1.4053 0.9330 1.3925 0.9913 2.0214 1.1074 1.7491 1.6913 1.2397 1.7441 1.1139 1.1240 1.2427 1.5871 1.4160 1.3433 1.2141 2.1400 3.0188 1.8981 1.1627 1.3018 1.2264 1.3194 1.4378 1.5706 1.6453 1.5326 1.4106 1.6052 1.3810 5.6521 5.7094 7.5066 1.6232 2.7513 1.3313 1.3919 2.8860 2.2593 1.3544 1.3639 1.3883 1.5272 1.6650 1.8302 1.4560 10.6665 10.6646 14.5710 13.2337 5.1158 5.1668 5.2287 5.3482 5.6528 5.4286 5.5798 5.6538 5.7270 5.8872 6.0106 6.0629 6.1000 6.1207 6.0933 6.1837 6.2199 6.3049 6.3338 6.2977 6.4258 6.4292 6.5121 6.5559 7.6957 0.2547 0.2926 0.1230 1.7637 0.5430 4.4076 1.6793 7.1662 5.0972 1.7859 1.1637 1.7514 1.2113 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